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 1cvj_1_B DATA FIRST_RESID 11 DATA SEQUENCE ASLYVGDLHP DVTEAMLYEK FSPAGPILSI RVCRDMITRR SLGYAYVNFQ DATA SEQUENCE QPADAERALD TMNFDVIKGK PVRIMWSQRD PSLRKSGVGN IFIKNLDKSI DATA SEQUENCE DNKALYDTFS AFGNILSCKV VCXXXXSKGY GFVHFETQEA AERAIEKMNX DATA SEQUENCE XXXXXXXXXV GRFKS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.830 177.584 0.411 0.000 1.274 11 A CA 0.000 52.276 52.037 0.397 0.000 0.836 11 A CB 0.000 19.150 19.000 0.249 0.000 0.831 12 S N 0.480 116.414 115.700 0.391 0.000 2.541 12 S HA 0.810 5.280 4.470 -0.000 0.000 0.283 12 S C -0.417 174.385 174.600 0.335 0.000 1.196 12 S CA -0.224 58.155 58.200 0.299 0.000 1.062 12 S CB 1.080 64.399 63.200 0.200 0.000 1.009 12 S HN 0.397 nan 8.310 nan 0.000 0.502 13 L N 2.564 123.913 121.223 0.211 0.000 2.370 13 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 13 L C -1.103 175.863 176.870 0.160 0.000 1.002 13 L CA -1.032 53.871 54.840 0.106 0.000 0.818 13 L CB 1.400 43.411 42.059 -0.081 0.000 1.325 13 L HN 0.680 nan 8.230 nan 0.000 0.418 14 Y N 2.257 122.570 120.300 0.022 0.000 2.330 14 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 14 Y C -0.842 175.000 175.900 -0.096 0.000 1.036 14 Y CA -0.717 57.356 58.100 -0.045 0.000 1.125 14 Y CB 1.765 40.209 38.460 -0.026 0.000 1.194 14 Y HN 0.228 nan 8.280 nan 0.000 0.469 15 V N 7.908 127.375 119.914 -0.746 0.000 2.380 15 V HA 0.702 4.822 4.120 -0.000 0.000 0.272 15 V C -0.115 175.557 176.094 -0.704 0.000 1.011 15 V CA 0.189 62.165 62.300 -0.539 0.000 0.826 15 V CB 0.100 31.735 31.823 -0.313 0.000 1.040 15 V HN 1.063 nan 8.190 nan 0.000 0.441 16 G N 3.113 111.386 108.800 -0.879 0.000 2.613 16 G HA2 0.589 4.549 3.960 -0.000 0.000 0.303 16 G HA3 0.589 4.549 3.960 -0.000 0.000 0.303 16 G C -0.291 174.567 174.900 -0.071 0.000 1.312 16 G CA -0.039 44.800 45.100 -0.435 0.000 1.036 16 G HN 0.732 nan 8.290 nan 0.000 0.513 17 D N -1.966 118.456 120.400 0.038 0.000 2.873 17 D HA -0.122 4.518 4.640 -0.000 0.000 0.228 17 D C -0.165 176.159 176.300 0.040 0.000 1.122 17 D CA 0.350 54.384 54.000 0.056 0.000 0.758 17 D CB -1.273 39.570 40.800 0.071 0.000 1.094 17 D HN 0.121 nan 8.370 nan 0.000 0.434 18 L N 1.278 122.517 121.223 0.025 0.000 2.349 18 L HA 0.223 4.563 4.340 -0.000 0.000 0.275 18 L C 1.029 177.940 176.870 0.069 0.000 1.115 18 L CA -0.330 54.531 54.840 0.035 0.000 0.820 18 L CB 0.760 42.813 42.059 -0.011 0.000 1.135 18 L HN 0.177 nan 8.230 nan 0.000 0.445 19 H N 6.561 125.628 119.070 -0.004 0.000 2.928 19 H HA 0.039 4.595 4.556 -0.000 0.000 0.338 19 H C -1.684 173.638 175.328 -0.010 0.000 1.047 19 H CA -1.365 54.682 56.048 -0.001 0.000 1.435 19 H CB 1.065 30.827 29.762 -0.000 0.000 1.428 19 H HN 0.455 nan 8.280 nan 0.000 0.590 20 P HA -0.183 nan 4.420 nan 0.000 0.219 20 P C 0.294 177.691 177.300 0.160 0.000 1.144 20 P CA 1.285 64.374 63.100 -0.017 0.000 0.806 20 P CB 0.430 32.046 31.700 -0.141 0.000 0.771 21 D N -0.673 120.025 120.400 0.498 0.000 2.368 21 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 21 D C 0.153 176.499 176.300 0.076 0.000 1.112 21 D CA -0.080 54.053 54.000 0.222 0.000 0.834 21 D CB 0.603 41.518 40.800 0.191 0.000 0.953 21 D HN 0.045 nan 8.370 nan 0.000 0.505 22 V N 2.753 122.723 119.914 0.094 0.000 2.403 22 V HA 0.027 4.147 4.120 -0.000 0.000 0.265 22 V C 1.162 177.256 176.094 0.000 0.000 1.034 22 V CA 0.050 62.360 62.300 0.016 0.000 1.036 22 V CB 0.389 32.230 31.823 0.029 0.000 1.032 22 V HN 0.195 nan 8.190 nan 0.000 0.478 23 T N 1.328 115.878 114.554 -0.007 0.000 2.849 23 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 23 T C 1.009 175.705 174.700 -0.008 0.000 1.004 23 T CA -0.579 61.514 62.100 -0.011 0.000 1.021 23 T CB 1.138 70.001 68.868 -0.008 0.000 1.013 23 T HN 0.662 nan 8.240 nan 0.000 0.527 24 E N 0.539 120.729 120.200 -0.017 0.000 2.204 24 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 24 E C 2.382 179.001 176.600 0.032 0.000 0.990 24 E CA 0.939 57.332 56.400 -0.012 0.000 0.821 24 E CB -0.355 29.324 29.700 -0.034 0.000 0.750 24 E HN 0.783 nan 8.360 nan 0.000 0.477 25 A N 1.285 124.123 122.820 0.029 0.000 1.877 25 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 25 A C 2.177 179.826 177.584 0.107 0.000 1.186 25 A CA 1.480 53.556 52.037 0.065 0.000 0.620 25 A CB -0.464 18.555 19.000 0.031 0.000 0.822 25 A HN 0.127 nan 8.150 nan 0.000 0.443 26 M N -0.572 119.064 119.600 0.060 0.000 2.108 26 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 26 M C 2.113 178.461 176.300 0.080 0.000 1.066 26 M CA 1.402 56.731 55.300 0.048 0.000 1.107 26 M CB -0.556 32.052 32.600 0.014 0.000 1.356 26 M HN 0.361 nan 8.290 nan 0.000 0.406 27 L N -1.353 119.933 121.223 0.106 0.000 2.017 27 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 27 L C 2.634 179.652 176.870 0.247 0.000 1.073 27 L CA 1.419 56.373 54.840 0.190 0.000 0.745 27 L CB -0.906 41.210 42.059 0.095 0.000 0.894 27 L HN 0.262 nan 8.230 nan 0.000 0.432 28 Y N 1.240 121.574 120.300 0.055 0.000 2.114 28 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 28 Y C 2.452 178.388 175.900 0.060 0.000 1.165 28 Y CA 1.792 59.912 58.100 0.034 0.000 1.148 28 Y CB -0.323 38.132 38.460 -0.009 0.000 0.972 28 Y HN 0.219 nan 8.280 nan 0.000 0.504 29 E N -0.122 120.046 120.200 -0.054 0.000 2.049 29 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 29 E C 2.174 178.672 176.600 -0.170 0.000 1.007 29 E CA 1.681 57.987 56.400 -0.157 0.000 0.809 29 E CB -0.253 29.426 29.700 -0.035 0.000 0.749 29 E HN 0.243 nan 8.360 nan 0.000 0.450 30 K N 0.593 120.930 120.400 -0.105 0.000 2.026 30 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 30 K C 1.718 178.108 176.600 -0.349 0.000 1.048 30 K CA 1.458 57.603 56.287 -0.238 0.000 0.929 30 K CB -0.291 32.036 32.500 -0.288 0.000 0.713 30 K HN 0.037 nan 8.250 nan 0.000 0.439 31 F N 0.285 120.190 119.950 -0.076 0.000 2.416 31 F HA 0.015 4.542 4.527 -0.000 0.000 0.296 31 F C 2.465 178.275 175.800 0.016 0.000 1.099 31 F CA 0.833 58.853 58.000 0.033 0.000 1.427 31 F CB -0.501 38.512 39.000 0.022 0.000 1.079 31 F HN 0.129 nan 8.300 nan 0.000 0.536 32 S N 0.991 116.623 115.700 -0.113 0.000 2.374 32 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 32 S C -0.413 174.153 174.600 -0.056 0.000 1.037 32 S CA 1.264 59.313 58.200 -0.251 0.000 1.024 32 S CB -1.738 60.905 63.200 -0.928 0.000 0.861 32 S HN 0.151 nan 8.310 nan 0.000 0.456 33 P HA 0.067 nan 4.420 nan 0.000 0.221 33 P C 1.374 178.675 177.300 0.002 0.000 1.145 33 P CA 1.540 64.609 63.100 -0.052 0.000 0.795 33 P CB -0.309 31.337 31.700 -0.090 0.000 0.775 34 A N -1.377 121.486 122.820 0.072 0.000 2.167 34 A HA 0.441 4.761 4.320 -0.000 0.000 0.214 34 A C 1.167 178.792 177.584 0.069 0.000 1.151 34 A CA 1.210 53.271 52.037 0.039 0.000 0.735 34 A CB -0.657 18.352 19.000 0.016 0.000 0.802 34 A HN 0.334 nan 8.150 nan 0.000 0.467 35 G N -1.499 107.422 108.800 0.201 0.000 2.369 35 G HA2 0.302 4.262 3.960 -0.000 0.000 0.307 35 G HA3 0.302 4.262 3.960 -0.000 0.000 0.307 35 G C -3.466 171.610 174.900 0.292 0.000 1.327 35 G CA -0.429 44.791 45.100 0.200 0.000 0.963 35 G HN 0.015 nan 8.290 nan 0.000 0.590 36 P HA 0.390 nan 4.420 nan 0.000 0.271 36 P C -0.174 177.264 177.300 0.229 0.000 1.220 36 P CA 0.157 63.377 63.100 0.199 0.000 0.768 36 P CB 0.850 32.636 31.700 0.142 0.000 0.848 37 I N 3.607 124.253 120.570 0.127 0.000 2.428 37 I HA 0.099 4.269 4.170 -0.000 0.000 0.296 37 I C 1.686 177.800 176.117 -0.005 0.000 0.985 37 I CA -0.722 60.554 61.300 -0.041 0.000 1.260 37 I CB 1.687 39.640 38.000 -0.080 0.000 1.389 37 I HN 0.259 nan 8.210 nan 0.000 0.484 38 L N 4.561 125.760 121.223 -0.039 0.000 2.121 38 L HA 0.140 4.480 4.340 -0.000 0.000 0.200 38 L C 0.683 177.528 176.870 -0.042 0.000 1.077 38 L CA 1.308 56.140 54.840 -0.013 0.000 0.766 38 L CB 0.082 42.147 42.059 0.010 0.000 0.931 38 L HN 0.826 nan 8.230 nan 0.000 0.452 39 S N -1.712 113.946 115.700 -0.071 0.000 2.587 39 S HA 0.604 5.073 4.470 -0.000 0.000 0.269 39 S C -1.242 173.303 174.600 -0.091 0.000 1.154 39 S CA -0.900 57.257 58.200 -0.072 0.000 0.824 39 S CB 1.481 64.652 63.200 -0.049 0.000 1.118 39 S HN -0.057 nan 8.310 nan 0.000 0.462 40 I N 1.382 121.907 120.570 -0.075 0.000 2.512 40 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 40 I C -0.271 175.819 176.117 -0.046 0.000 1.069 40 I CA -0.328 60.925 61.300 -0.078 0.000 1.056 40 I CB 1.843 39.799 38.000 -0.074 0.000 1.229 40 I HN 0.882 nan 8.210 nan 0.000 0.429 41 R N 5.048 125.540 120.500 -0.014 0.000 2.561 41 R HA 0.714 5.054 4.340 -0.000 0.000 0.297 41 R C -1.802 174.449 176.300 -0.081 0.000 0.969 41 R CA -0.515 55.578 56.100 -0.012 0.000 0.879 41 R CB 2.548 32.883 30.300 0.059 0.000 1.178 41 R HN 0.394 nan 8.270 nan 0.000 0.445 42 V N 4.850 124.694 119.914 -0.117 0.000 2.350 42 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 42 V C 0.066 176.024 176.094 -0.228 0.000 1.028 42 V CA -0.599 61.583 62.300 -0.198 0.000 0.860 42 V CB 1.196 32.936 31.823 -0.139 0.000 0.990 42 V HN 0.842 nan 8.190 nan 0.000 0.453 43 C N 6.662 125.711 119.300 -0.418 0.000 2.601 43 C HA 0.627 5.087 4.460 -0.000 0.000 0.409 43 C C 0.637 175.468 174.990 -0.264 0.000 1.293 43 C CA -0.631 58.167 59.018 -0.367 0.000 2.101 43 C CB -0.424 26.933 27.740 -0.638 0.000 2.639 43 C HN 0.880 nan 8.230 nan 0.000 0.592 44 R N 0.736 121.158 120.500 -0.130 0.000 2.739 44 R HA 0.374 4.714 4.340 -0.000 0.000 0.271 44 R C -1.348 174.934 176.300 -0.030 0.000 1.010 44 R CA -0.849 55.205 56.100 -0.077 0.000 0.897 44 R CB 1.161 31.423 30.300 -0.062 0.000 1.236 44 R HN 0.745 nan 8.270 nan 0.000 0.466 45 D N 0.751 121.143 120.400 -0.014 0.000 2.449 45 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 45 D C 1.076 177.377 176.300 0.001 0.000 1.149 45 D CA 0.305 54.307 54.000 0.003 0.000 0.878 45 D CB 0.856 41.658 40.800 0.005 0.000 1.198 45 D HN 0.440 nan 8.370 nan 0.000 0.446 46 M N 2.993 122.598 119.600 0.008 0.000 2.065 46 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 46 M C 1.501 177.803 176.300 0.002 0.000 1.069 46 M CA 1.506 56.810 55.300 0.006 0.000 1.110 46 M CB -0.023 32.584 32.600 0.011 0.000 1.328 46 M HN 0.686 nan 8.290 nan 0.000 0.405 47 I N -3.233 117.338 120.570 0.003 0.000 3.172 47 I HA 0.072 4.242 4.170 -0.000 0.000 0.278 47 I C 2.049 178.166 176.117 -0.001 0.000 1.174 47 I CA 1.445 62.746 61.300 0.001 0.000 1.445 47 I CB -2.089 35.913 38.000 0.002 0.000 1.175 47 I HN 0.334 nan 8.210 nan 0.000 0.447 48 T N -1.055 113.499 114.554 -0.000 0.000 3.085 48 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 48 T C 1.239 175.936 174.700 -0.004 0.000 1.127 48 T CA 0.379 62.479 62.100 -0.001 0.000 1.103 48 T CB -0.170 68.699 68.868 0.001 0.000 0.921 48 T HN 0.400 nan 8.240 nan 0.000 0.510 49 R N -0.163 120.333 120.500 -0.007 0.000 4.010 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.409 49 R C 0.535 176.825 176.300 -0.017 0.000 1.120 49 R CA 1.053 57.145 56.100 -0.014 0.000 1.244 49 R CB -2.068 28.224 30.300 -0.013 0.000 1.799 49 R HN 0.684 nan 8.270 nan 0.000 0.559 50 R N 2.337 122.830 120.500 -0.012 0.000 2.523 50 R HA 0.016 4.356 4.340 -0.000 0.000 0.281 50 R C 0.362 176.647 176.300 -0.024 0.000 0.969 50 R CA 1.019 57.112 56.100 -0.013 0.000 1.093 50 R CB 0.443 30.739 30.300 -0.007 0.000 0.917 50 R HN 0.197 nan 8.270 nan 0.000 0.408 51 S N 3.315 118.998 115.700 -0.029 0.000 2.566 51 S HA 0.006 4.476 4.470 -0.000 0.000 0.280 51 S C 1.059 175.629 174.600 -0.049 0.000 1.343 51 S CA -0.351 57.817 58.200 -0.054 0.000 1.036 51 S CB 0.473 63.647 63.200 -0.044 0.000 0.866 51 S HN 0.660 nan 8.310 nan 0.000 0.526 52 L N 3.367 124.535 121.223 -0.092 0.000 2.700 52 L HA 0.313 4.653 4.340 -0.000 0.000 0.234 52 L C 1.735 178.647 176.870 0.071 0.000 1.156 52 L CA 0.269 55.100 54.840 -0.015 0.000 0.946 52 L CB -0.582 41.472 42.059 -0.009 0.000 1.216 52 L HN 1.086 nan 8.230 nan 0.000 0.493 53 G N 0.551 109.350 108.800 -0.001 0.000 2.159 53 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 53 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 53 G C -0.017 174.943 174.900 0.100 0.000 0.977 53 G CA 0.534 45.670 45.100 0.061 0.000 0.652 53 G HN 0.518 nan 8.290 nan 0.000 0.531 54 Y N -3.128 117.082 120.300 -0.151 0.000 2.689 54 Y HA 0.819 5.369 4.550 -0.000 0.000 0.333 54 Y C -0.340 175.356 175.900 -0.341 0.000 1.208 54 Y CA -0.903 57.000 58.100 -0.328 0.000 1.055 54 Y CB 0.563 38.782 38.460 -0.402 0.000 1.304 54 Y HN 1.290 nan 8.280 nan 0.000 0.455 55 A N 0.488 123.027 122.820 -0.468 0.000 2.602 55 A HA 0.764 5.084 4.320 -0.000 0.000 0.290 55 A C -2.631 174.665 177.584 -0.479 0.000 1.114 55 A CA -0.934 50.819 52.037 -0.474 0.000 0.683 55 A CB 1.111 19.933 19.000 -0.297 0.000 1.281 55 A HN 0.709 nan 8.150 nan 0.000 0.416 56 Y N -0.276 119.962 120.300 -0.104 0.000 2.352 56 Y HA 0.554 5.104 4.550 -0.000 0.000 0.339 56 Y C -0.102 175.692 175.900 -0.176 0.000 0.992 56 Y CA -0.684 57.371 58.100 -0.074 0.000 1.100 56 Y CB 2.187 40.646 38.460 -0.001 0.000 1.192 56 Y HN 0.362 nan 8.280 nan 0.000 0.458 57 V N 4.354 124.210 119.914 -0.096 0.000 2.350 57 V HA 0.354 4.474 4.120 -0.000 0.000 0.285 57 V C -0.980 175.007 176.094 -0.178 0.000 1.014 57 V CA -1.157 60.962 62.300 -0.301 0.000 0.831 57 V CB 1.127 32.523 31.823 -0.711 0.000 1.000 57 V HN 0.761 nan 8.190 nan 0.000 0.433 58 N N 4.873 123.476 118.700 -0.162 0.000 2.424 58 N HA 0.634 5.374 4.740 -0.000 0.000 0.271 58 N C -1.018 174.420 175.510 -0.119 0.000 0.985 58 N CA -0.398 52.626 53.050 -0.042 0.000 0.921 58 N CB 1.381 39.864 38.487 -0.007 0.000 1.149 58 N HN 0.459 nan 8.380 nan 0.000 0.492 59 F N 0.907 120.888 119.950 0.051 0.000 2.399 59 F HA 0.268 4.795 4.527 -0.000 0.000 0.328 59 F C 1.872 177.712 175.800 0.068 0.000 1.084 59 F CA -0.449 57.590 58.000 0.064 0.000 1.053 59 F CB 1.342 40.386 39.000 0.073 0.000 1.209 59 F HN 0.466 nan 8.300 nan 0.000 0.502 60 Q N -0.013 119.946 119.800 0.266 0.000 2.016 60 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 60 Q C 0.070 176.168 176.000 0.163 0.000 0.978 60 Q CA 0.934 56.837 55.803 0.166 0.000 0.833 60 Q CB 0.019 28.837 28.738 0.134 0.000 0.895 60 Q HN 0.438 nan 8.270 nan 0.000 0.427 61 Q N 0.585 120.493 119.800 0.179 0.000 2.274 61 Q HA 0.119 4.459 4.340 -0.000 0.000 0.256 61 Q C -1.769 174.314 176.000 0.139 0.000 0.927 61 Q CA -2.049 53.830 55.803 0.126 0.000 0.939 61 Q CB 1.034 29.823 28.738 0.086 0.000 1.201 61 Q HN 0.126 nan 8.270 nan 0.000 0.426 62 P HA -0.166 nan 4.420 nan 0.000 0.220 62 P C 0.617 178.014 177.300 0.162 0.000 1.148 62 P CA 1.237 64.448 63.100 0.185 0.000 0.803 62 P CB 0.368 32.145 31.700 0.130 0.000 0.782 63 A N 0.314 123.184 122.820 0.082 0.000 2.015 63 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 63 A C 1.971 179.525 177.584 -0.049 0.000 1.163 63 A CA 1.573 53.636 52.037 0.043 0.000 0.646 63 A CB -0.929 18.088 19.000 0.028 0.000 0.806 63 A HN 0.081 nan 8.150 nan 0.000 0.448 64 D N -0.027 120.300 120.400 -0.121 0.000 2.194 64 D HA 0.059 4.699 4.640 -0.000 0.000 0.204 64 D C 2.191 178.019 176.300 -0.788 0.000 0.964 64 D CA 1.218 55.013 54.000 -0.342 0.000 0.846 64 D CB -0.227 40.423 40.800 -0.250 0.000 0.962 64 D HN 0.423 nan 8.370 nan 0.000 0.490 65 A N 1.212 123.631 122.820 -0.668 0.000 1.898 65 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 65 A C 2.076 179.398 177.584 -0.437 0.000 1.181 65 A CA 1.426 53.064 52.037 -0.664 0.000 0.620 65 A CB -0.528 18.478 19.000 0.011 0.000 0.819 65 A HN 0.222 nan 8.150 nan 0.000 0.442 66 E N -0.241 119.870 120.200 -0.149 0.000 2.265 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 66 E C 2.124 178.645 176.600 -0.132 0.000 0.996 66 E CA 1.217 57.593 56.400 -0.039 0.000 0.832 66 E CB -0.101 29.756 29.700 0.262 0.000 0.756 66 E HN 0.632 nan 8.360 nan 0.000 0.491 67 R N -0.205 120.181 120.500 -0.190 0.000 2.100 67 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 67 R C 2.190 178.369 176.300 -0.200 0.000 1.091 67 R CA 1.020 57.018 56.100 -0.170 0.000 0.986 67 R CB -0.163 30.038 30.300 -0.165 0.000 0.888 67 R HN 0.160 nan 8.270 nan 0.000 0.444 68 A N 1.663 124.318 122.820 -0.275 0.000 1.877 68 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 68 A C 2.132 179.661 177.584 -0.090 0.000 1.186 68 A CA 1.276 53.248 52.037 -0.107 0.000 0.620 68 A CB -0.750 18.339 19.000 0.148 0.000 0.822 68 A HN 0.435 nan 8.150 nan 0.000 0.443 69 L N -0.539 120.567 121.223 -0.196 0.000 1.994 69 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 69 L C 2.041 178.759 176.870 -0.253 0.000 1.071 69 L CA 2.535 57.215 54.840 -0.267 0.000 0.745 69 L CB -0.377 41.391 42.059 -0.484 0.000 0.892 69 L HN 0.481 nan 8.230 nan 0.000 0.431 70 D N -1.896 118.385 120.400 -0.198 0.000 2.363 70 D HA -0.113 4.527 4.640 -0.000 0.000 0.226 70 D C 1.393 177.611 176.300 -0.137 0.000 1.020 70 D CA 0.775 54.687 54.000 -0.146 0.000 0.892 70 D CB 0.393 41.156 40.800 -0.062 0.000 0.900 70 D HN 0.226 nan 8.370 nan 0.000 0.531 71 T N -1.387 113.073 114.554 -0.156 0.000 3.010 71 T HA 0.199 4.549 4.350 -0.000 0.000 0.252 71 T C 1.259 175.863 174.700 -0.161 0.000 0.963 71 T CA -0.095 61.925 62.100 -0.133 0.000 0.952 71 T CB 0.323 69.120 68.868 -0.120 0.000 1.182 71 T HN 0.029 nan 8.240 nan 0.000 0.495 72 M N 1.124 120.601 119.600 -0.205 0.000 2.333 72 M HA 0.319 4.799 4.480 -0.000 0.000 0.257 72 M C 0.273 176.426 176.300 -0.245 0.000 1.078 72 M CA -0.200 54.952 55.300 -0.246 0.000 1.005 72 M CB 0.352 32.708 32.600 -0.407 0.000 1.444 72 M HN -0.044 nan 8.290 nan 0.000 0.496 73 N N 0.742 119.235 118.700 -0.345 0.000 2.492 73 N HA 0.049 4.789 4.740 -0.000 0.000 0.262 73 N C 0.358 175.507 175.510 -0.602 0.000 1.202 73 N CA 0.974 53.648 53.050 -0.626 0.000 0.926 73 N CB 0.331 38.194 38.487 -1.040 0.000 1.078 73 N HN 0.370 nan 8.380 nan 0.000 0.454 74 F N -1.863 118.049 119.950 -0.063 0.000 2.497 74 F HA -0.380 4.147 4.527 -0.000 0.000 0.674 74 F C 0.393 176.166 175.800 -0.045 0.000 0.491 74 F CA 0.808 58.778 58.000 -0.050 0.000 0.976 74 F CB -1.464 37.498 39.000 -0.062 0.000 1.792 74 F HN 0.415 nan 8.300 nan 0.000 0.264 75 D N 3.515 123.971 120.400 0.092 0.000 2.506 75 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 75 D C 0.221 176.530 176.300 0.015 0.000 1.143 75 D CA -0.065 53.953 54.000 0.029 0.000 0.871 75 D CB 0.640 41.419 40.800 -0.036 0.000 1.190 75 D HN 0.130 nan 8.370 nan 0.000 0.459 76 V N 2.070 121.993 119.914 0.014 0.000 3.096 76 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 76 V C 0.712 176.800 176.094 -0.010 0.000 1.088 76 V CA -0.046 62.261 62.300 0.011 0.000 1.129 76 V CB 0.225 32.054 31.823 0.010 0.000 1.014 76 V HN 0.525 nan 8.190 nan 0.000 0.486 77 I N 2.507 123.075 120.570 -0.002 0.000 2.611 77 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 77 I C -0.027 176.074 176.117 -0.027 0.000 1.184 77 I CA -0.765 60.524 61.300 -0.018 0.000 1.054 77 I CB 1.725 39.723 38.000 -0.002 0.000 1.257 77 I HN 0.618 nan 8.210 nan 0.000 0.435 78 K N 4.250 124.609 120.400 -0.069 0.000 3.148 78 K HA -0.235 4.085 4.320 -0.000 0.000 0.267 78 K C 0.908 177.476 176.600 -0.053 0.000 0.996 78 K CA 0.828 57.033 56.287 -0.137 0.000 0.737 78 K CB -1.127 31.170 32.500 -0.339 0.000 1.308 78 K HN 1.255 nan 8.250 nan 0.000 0.470 79 G N -0.620 108.177 108.800 -0.005 0.000 2.179 79 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 79 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 79 G C -0.176 174.760 174.900 0.059 0.000 0.977 79 G CA 0.950 46.071 45.100 0.035 0.000 0.641 79 G HN 0.283 nan 8.290 nan 0.000 0.533 80 K N 0.420 120.859 120.400 0.065 0.000 2.371 80 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 80 K C -2.804 173.833 176.600 0.061 0.000 0.934 80 K CA -2.125 54.204 56.287 0.071 0.000 0.798 80 K CB 2.529 35.088 32.500 0.098 0.000 1.204 80 K HN -0.025 nan 8.250 nan 0.000 0.427 81 P HA 0.151 nan 4.420 nan 0.000 0.284 81 P C -0.907 176.450 177.300 0.096 0.000 1.253 81 P CA -0.824 62.331 63.100 0.093 0.000 0.800 81 P CB 0.899 32.670 31.700 0.118 0.000 0.961 82 V N 1.246 121.206 119.914 0.078 0.000 2.539 82 V HA 0.529 4.649 4.120 -0.000 0.000 0.292 82 V C 0.110 176.222 176.094 0.029 0.000 1.045 82 V CA -0.780 61.546 62.300 0.044 0.000 0.945 82 V CB 1.381 33.221 31.823 0.029 0.000 0.993 82 V HN 0.385 nan 8.190 nan 0.000 0.464 83 R N 4.015 124.536 120.500 0.035 0.000 2.229 83 R HA 0.681 5.021 4.340 -0.000 0.000 0.332 83 R C -1.118 175.188 176.300 0.009 0.000 0.989 83 R CA -0.531 55.597 56.100 0.048 0.000 0.842 83 R CB 0.885 31.272 30.300 0.145 0.000 1.119 83 R HN 0.890 nan 8.270 nan 0.000 0.456 84 I N 6.461 126.976 120.570 -0.092 0.000 2.474 84 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 84 I C -0.048 176.037 176.117 -0.054 0.000 1.005 84 I CA -0.850 60.410 61.300 -0.066 0.000 1.113 84 I CB 1.855 39.779 38.000 -0.127 0.000 1.289 84 I HN 0.600 nan 8.210 nan 0.000 0.436 85 M N 2.647 122.272 119.600 0.042 0.000 2.644 85 M HA 0.499 4.979 4.480 -0.000 0.000 0.273 85 M C -2.010 174.313 176.300 0.039 0.000 1.253 85 M CA -0.841 54.462 55.300 0.005 0.000 0.852 85 M CB 1.644 34.283 32.600 0.066 0.000 1.708 85 M HN 0.315 nan 8.290 nan 0.000 0.471 86 W N 1.382 122.726 121.300 0.074 0.000 2.210 86 W HA 0.403 5.063 4.660 -0.000 0.000 0.330 86 W C 0.968 177.541 176.519 0.091 0.000 1.334 86 W CA 0.500 57.894 57.345 0.083 0.000 1.227 86 W CB 0.570 30.059 29.460 0.049 0.000 1.178 86 W HN 0.705 nan 8.180 nan 0.000 0.560 87 S N 2.464 118.406 115.700 0.403 0.000 2.552 87 S HA -0.018 4.452 4.470 -0.000 0.000 0.289 87 S C -0.182 174.535 174.600 0.195 0.000 1.304 87 S CA 0.148 58.544 58.200 0.327 0.000 1.063 87 S CB 0.448 63.874 63.200 0.376 0.000 0.848 87 S HN 0.417 nan 8.310 nan 0.000 0.499 88 Q N 3.619 123.482 119.800 0.105 0.000 3.258 88 Q HA 0.328 4.668 4.340 -0.000 0.000 0.214 88 Q C 0.285 176.286 176.000 0.003 0.000 0.873 88 Q CA -0.230 55.592 55.803 0.032 0.000 0.752 88 Q CB 0.265 28.995 28.738 -0.013 0.000 1.396 88 Q HN 0.796 nan 8.270 nan 0.000 0.463 89 R N 0.638 121.162 120.500 0.040 0.000 2.152 89 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 89 R C -0.024 176.274 176.300 -0.002 0.000 1.117 89 R CA 1.076 57.200 56.100 0.039 0.000 0.981 89 R CB 0.239 30.577 30.300 0.062 0.000 0.870 89 R HN 0.426 nan 8.270 nan 0.000 0.451 90 D N 1.451 121.844 120.400 -0.011 0.000 2.336 90 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 90 D C -1.624 174.655 176.300 -0.036 0.000 1.213 90 D CA -2.472 51.517 54.000 -0.018 0.000 0.870 90 D CB 1.256 42.048 40.800 -0.012 0.000 1.076 90 D HN -0.034 nan 8.370 nan 0.000 0.483 91 P HA -0.077 nan 4.420 nan 0.000 0.247 91 P C 1.021 178.305 177.300 -0.028 0.000 1.225 91 P CA 0.187 63.256 63.100 -0.051 0.000 0.768 91 P CB 0.021 31.689 31.700 -0.054 0.000 1.020 92 S N 0.887 116.577 115.700 -0.017 0.000 2.389 92 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 92 S C 1.955 176.562 174.600 0.011 0.000 1.048 92 S CA 1.149 59.348 58.200 -0.001 0.000 1.117 92 S CB -1.704 61.495 63.200 -0.001 0.000 1.020 92 S HN 0.118 nan 8.310 nan 0.000 0.430 93 L N 1.475 122.700 121.223 0.003 0.000 1.956 93 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 93 L C 3.248 180.178 176.870 0.100 0.000 1.073 93 L CA 2.155 57.015 54.840 0.033 0.000 0.762 93 L CB -0.477 41.552 42.059 -0.051 0.000 0.889 93 L HN 0.402 nan 8.230 nan 0.000 0.433 94 R N -0.226 120.307 120.500 0.056 0.000 2.115 94 R HA -0.282 4.058 4.340 -0.000 0.000 0.239 94 R C 2.289 178.589 176.300 0.001 0.000 1.133 94 R CA 2.040 58.171 56.100 0.052 0.000 0.935 94 R CB -0.528 29.739 30.300 -0.056 0.000 0.853 94 R HN 0.315 nan 8.270 nan 0.000 0.433 95 K N 1.025 121.426 120.400 0.003 0.000 2.281 95 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 95 K C 1.146 177.779 176.600 0.054 0.000 1.046 95 K CA 1.629 57.928 56.287 0.020 0.000 0.938 95 K CB 0.053 32.562 32.500 0.014 0.000 0.737 95 K HN 0.235 nan 8.250 nan 0.000 0.458 96 S N -0.932 114.804 115.700 0.059 0.000 2.601 96 S HA 0.162 4.632 4.470 -0.000 0.000 0.244 96 S C 0.754 175.409 174.600 0.092 0.000 1.001 96 S CA -0.064 58.185 58.200 0.081 0.000 0.984 96 S CB 0.565 63.807 63.200 0.071 0.000 0.842 96 S HN 0.315 nan 8.310 nan 0.000 0.474 97 G N 2.176 110.992 108.800 0.028 0.000 2.042 97 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 97 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 97 G C 0.988 175.882 174.900 -0.010 0.000 0.736 97 G CA 0.733 45.740 45.100 -0.155 0.000 0.950 97 G HN 1.203 nan 8.290 nan 0.000 0.402 98 V N -0.797 119.200 119.914 0.139 0.000 2.255 98 V HA 0.110 4.230 4.120 -0.000 0.000 0.243 98 V C 2.412 178.598 176.094 0.153 0.000 1.038 98 V CA 2.117 64.498 62.300 0.135 0.000 1.008 98 V CB -0.922 30.978 31.823 0.128 0.000 0.645 98 V HN 0.517 nan 8.190 nan 0.000 0.449 99 G N 1.120 110.064 108.800 0.240 0.000 3.279 99 G HA2 0.055 4.015 3.960 -0.000 0.000 0.230 99 G HA3 0.055 4.015 3.960 -0.000 0.000 0.230 99 G C 0.274 175.345 174.900 0.285 0.000 1.230 99 G CA 0.041 45.316 45.100 0.292 0.000 0.891 99 G HN 0.563 nan 8.290 nan 0.000 0.518 100 N N 0.692 119.405 118.700 0.021 0.000 2.456 100 N HA 0.508 5.248 4.740 -0.000 0.000 0.288 100 N C 0.088 175.621 175.510 0.038 0.000 1.059 100 N CA -0.689 52.225 53.050 -0.228 0.000 0.946 100 N CB 1.036 39.031 38.487 -0.820 0.000 1.150 100 N HN 0.260 nan 8.380 nan 0.000 0.479 101 I N -1.619 118.992 120.570 0.068 0.000 3.170 101 I HA 0.677 4.847 4.170 -0.000 0.000 0.312 101 I C -1.203 175.073 176.117 0.264 0.000 1.085 101 I CA -1.042 60.358 61.300 0.166 0.000 0.999 101 I CB 1.820 39.878 38.000 0.097 0.000 1.233 101 I HN 0.315 nan 8.210 nan 0.000 0.467 102 F N 3.845 123.840 119.950 0.076 0.000 2.520 102 F HA 0.688 5.215 4.527 -0.000 0.000 0.322 102 F C -1.163 174.598 175.800 -0.064 0.000 1.103 102 F CA -1.076 56.933 58.000 0.014 0.000 0.926 102 F CB 1.640 40.697 39.000 0.094 0.000 1.154 102 F HN 0.198 nan 8.300 nan 0.000 0.453 103 I N 5.935 125.965 120.570 -0.900 0.000 2.448 103 I HA 0.365 4.535 4.170 -0.000 0.000 0.281 103 I C -0.546 175.050 176.117 -0.868 0.000 1.027 103 I CA -0.787 60.140 61.300 -0.622 0.000 1.111 103 I CB 1.139 38.928 38.000 -0.351 0.000 1.236 103 I HN 0.586 nan 8.210 nan 0.000 0.452 104 K N 5.749 125.767 120.400 -0.637 0.000 2.123 104 K HA 0.295 4.615 4.320 -0.000 0.000 0.259 104 K C 0.180 176.701 176.600 -0.132 0.000 0.960 104 K CA -0.486 55.573 56.287 -0.380 0.000 0.872 104 K CB 1.127 33.577 32.500 -0.083 0.000 1.079 104 K HN 0.749 nan 8.250 nan 0.000 0.440 105 N N 3.156 121.823 118.700 -0.055 0.000 2.497 105 N HA -0.207 4.533 4.740 -0.000 0.000 0.289 105 N C -1.961 173.534 175.510 -0.025 0.000 1.565 105 N CA 0.744 53.784 53.050 -0.016 0.000 0.887 105 N CB -0.427 38.056 38.487 -0.006 0.000 0.952 105 N HN 0.543 nan 8.380 nan 0.000 0.465 106 L N 1.079 122.293 121.223 -0.015 0.000 2.465 106 L HA 0.458 4.798 4.340 -0.000 0.000 0.257 106 L C 0.577 177.441 176.870 -0.009 0.000 0.988 106 L CA -0.291 54.539 54.840 -0.016 0.000 0.827 106 L CB 1.568 43.608 42.059 -0.031 0.000 1.397 106 L HN 0.617 nan 8.230 nan 0.000 0.410 107 D N 0.298 120.694 120.400 -0.007 0.000 2.488 107 D HA 0.376 5.016 4.640 -0.000 0.000 0.238 107 D C 0.894 177.188 176.300 -0.011 0.000 1.138 107 D CA 0.478 54.474 54.000 -0.006 0.000 0.873 107 D CB 0.931 41.727 40.800 -0.006 0.000 1.183 107 D HN 0.776 nan 8.370 nan 0.000 0.458 108 K N -0.122 120.273 120.400 -0.008 0.000 2.515 108 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 108 K C 1.957 178.548 176.600 -0.016 0.000 1.038 108 K CA 1.495 57.775 56.287 -0.012 0.000 0.967 108 K CB -0.726 31.771 32.500 -0.005 0.000 0.780 108 K HN 0.872 nan 8.250 nan 0.000 0.483 109 S N -0.149 115.543 115.700 -0.014 0.000 2.710 109 S HA 0.283 4.753 4.470 -0.000 0.000 0.224 109 S C 0.345 174.933 174.600 -0.020 0.000 0.948 109 S CA -0.393 57.798 58.200 -0.015 0.000 0.949 109 S CB -0.774 62.420 63.200 -0.010 0.000 0.778 109 S HN 0.441 nan 8.310 nan 0.000 0.498 110 I N 2.622 123.176 120.570 -0.026 0.000 2.330 110 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 110 I C -0.452 175.632 176.117 -0.056 0.000 1.025 110 I CA -0.751 60.531 61.300 -0.031 0.000 1.197 110 I CB 0.954 38.942 38.000 -0.019 0.000 1.358 110 I HN 0.039 nan 8.210 nan 0.000 0.467 111 D N 3.905 124.259 120.400 -0.076 0.000 2.376 111 D HA 0.123 4.763 4.640 -0.000 0.000 0.268 111 D C 1.096 177.281 176.300 -0.192 0.000 1.252 111 D CA -0.305 53.617 54.000 -0.130 0.000 1.041 111 D CB 0.568 41.271 40.800 -0.162 0.000 1.109 111 D HN 0.364 nan 8.370 nan 0.000 0.552 112 N N -0.323 118.167 118.700 -0.351 0.000 2.376 112 N HA -0.043 4.697 4.740 -0.000 0.000 0.177 112 N C 1.187 176.225 175.510 -0.788 0.000 1.024 112 N CA 0.536 53.279 53.050 -0.512 0.000 0.893 112 N CB 0.177 38.293 38.487 -0.618 0.000 0.980 112 N HN 0.243 nan 8.380 nan 0.000 0.439 113 K N 1.303 121.218 120.400 -0.808 0.000 2.001 113 K HA 0.017 4.337 4.320 -0.000 0.000 0.208 113 K C 2.192 178.739 176.600 -0.088 0.000 1.048 113 K CA 1.204 57.206 56.287 -0.475 0.000 0.932 113 K CB -0.120 32.232 32.500 -0.248 0.000 0.715 113 K HN 0.041 nan 8.250 nan 0.000 0.437 114 A N 1.866 124.639 122.820 -0.078 0.000 1.841 114 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 114 A C 2.178 179.809 177.584 0.079 0.000 1.199 114 A CA 1.566 53.608 52.037 0.010 0.000 0.621 114 A CB -0.931 18.064 19.000 -0.009 0.000 0.835 114 A HN 0.261 nan 8.150 nan 0.000 0.445 115 L N -1.442 119.819 121.223 0.064 0.000 1.991 115 L HA -0.269 4.071 4.340 -0.000 0.000 0.221 115 L C 2.366 179.398 176.870 0.269 0.000 1.079 115 L CA 2.934 57.877 54.840 0.173 0.000 0.778 115 L CB -1.131 40.947 42.059 0.032 0.000 0.893 115 L HN 0.554 nan 8.230 nan 0.000 0.437 116 Y N 0.423 120.753 120.300 0.050 0.000 2.102 116 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 116 Y C 2.341 178.368 175.900 0.212 0.000 1.178 116 Y CA 2.398 60.582 58.100 0.139 0.000 1.146 116 Y CB -0.428 38.124 38.460 0.152 0.000 0.968 116 Y HN 0.412 nan 8.280 nan 0.000 0.504 117 D N -1.250 119.300 120.400 0.250 0.000 2.149 117 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 117 D C 2.182 178.537 176.300 0.091 0.000 0.972 117 D CA 1.784 55.880 54.000 0.159 0.000 0.835 117 D CB -0.442 40.461 40.800 0.172 0.000 0.966 117 D HN 0.451 nan 8.370 nan 0.000 0.476 118 T N -1.024 113.596 114.554 0.109 0.000 2.915 118 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 118 T C 1.450 176.090 174.700 -0.100 0.000 1.071 118 T CA 0.939 63.019 62.100 -0.034 0.000 1.132 118 T CB -0.177 68.623 68.868 -0.113 0.000 0.878 118 T HN -0.002 nan 8.240 nan 0.000 0.479 119 F N 0.447 120.516 119.950 0.199 0.000 2.717 119 F HA 0.412 4.939 4.527 -0.000 0.000 0.297 119 F C 2.651 178.708 175.800 0.428 0.000 1.113 119 F CA -0.116 58.164 58.000 0.468 0.000 1.319 119 F CB -0.286 38.936 39.000 0.369 0.000 1.097 119 F HN 0.045 nan 8.300 nan 0.000 0.595 120 S N 0.987 116.794 115.700 0.178 0.000 2.399 120 S HA -0.381 4.089 4.470 -0.000 0.000 0.235 120 S C 2.430 177.094 174.600 0.107 0.000 1.063 120 S CA 1.650 59.838 58.200 -0.021 0.000 1.070 120 S CB -0.808 62.292 63.200 -0.166 0.000 0.904 120 S HN 0.437 nan 8.310 nan 0.000 0.456 121 A N 0.561 123.384 122.820 0.004 0.000 1.986 121 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 121 A C 1.816 179.234 177.584 -0.277 0.000 1.171 121 A CA 1.669 53.583 52.037 -0.206 0.000 0.640 121 A CB -0.877 17.864 19.000 -0.432 0.000 0.811 121 A HN 0.536 nan 8.150 nan 0.000 0.451 122 F N -0.744 119.210 119.950 0.006 0.000 2.367 122 F HA 0.354 4.881 4.527 -0.000 0.000 0.298 122 F C 1.469 177.133 175.800 -0.226 0.000 1.094 122 F CA 0.833 58.725 58.000 -0.179 0.000 1.409 122 F CB -0.220 38.542 39.000 -0.396 0.000 1.064 122 F HN 0.430 nan 8.300 nan 0.000 0.528 123 G N -0.669 108.223 108.800 0.153 0.000 2.340 123 G HA2 0.066 4.026 3.960 -0.000 0.000 0.300 123 G HA3 0.066 4.026 3.960 -0.000 0.000 0.300 123 G C -1.466 173.679 174.900 0.409 0.000 1.488 123 G CA -1.303 43.911 45.100 0.189 0.000 0.878 123 G HN 0.024 nan 8.290 nan 0.000 0.618 124 N N -0.343 118.529 118.700 0.287 0.000 2.359 124 N HA 0.246 4.986 4.740 -0.000 0.000 0.261 124 N C 0.241 175.948 175.510 0.329 0.000 1.267 124 N CA 0.453 53.665 53.050 0.270 0.000 0.864 124 N CB 0.536 39.143 38.487 0.200 0.000 1.063 124 N HN 0.678 nan 8.380 nan 0.000 0.474 125 I N 0.749 121.467 120.570 0.246 0.000 2.339 125 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 125 I C 0.343 176.543 176.117 0.139 0.000 0.994 125 I CA -0.561 60.800 61.300 0.103 0.000 1.191 125 I CB 1.054 38.997 38.000 -0.094 0.000 1.343 125 I HN 0.302 nan 8.210 nan 0.000 0.458 126 L N 3.647 124.909 121.223 0.065 0.000 2.005 126 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 126 L C 1.123 178.023 176.870 0.049 0.000 1.072 126 L CA 1.515 56.374 54.840 0.031 0.000 0.744 126 L CB -0.921 41.053 42.059 -0.142 0.000 0.895 126 L HN 0.922 nan 8.230 nan 0.000 0.433 127 S N -1.902 113.830 115.700 0.053 0.000 2.543 127 S HA 0.558 5.028 4.470 -0.000 0.000 0.273 127 S C -0.976 173.674 174.600 0.083 0.000 1.152 127 S CA -0.924 57.325 58.200 0.082 0.000 0.910 127 S CB 0.827 64.050 63.200 0.039 0.000 1.105 127 S HN 0.307 nan 8.310 nan 0.000 0.465 128 C N 2.902 122.286 119.300 0.139 0.000 2.797 128 C HA 0.954 5.414 4.460 -0.000 0.000 0.306 128 C C -0.937 174.140 174.990 0.146 0.000 1.207 128 C CA -0.749 58.328 59.018 0.098 0.000 1.507 128 C CB 0.904 28.695 27.740 0.084 0.000 2.028 128 C HN 1.071 nan 8.230 nan 0.000 0.475 129 K N 1.333 121.801 120.400 0.113 0.000 2.551 129 K HA 0.685 5.005 4.320 -0.000 0.000 0.269 129 K C -2.006 174.609 176.600 0.024 0.000 0.949 129 K CA -0.504 55.846 56.287 0.106 0.000 0.849 129 K CB 2.527 35.115 32.500 0.147 0.000 1.411 129 K HN 0.698 nan 8.250 nan 0.000 0.432 130 V N 3.022 122.915 119.914 -0.034 0.000 2.304 130 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 130 V C 0.024 176.037 176.094 -0.134 0.000 1.018 130 V CA -0.971 61.253 62.300 -0.126 0.000 0.814 130 V CB 1.112 32.869 31.823 -0.111 0.000 1.021 130 V HN 0.562 nan 8.190 nan 0.000 0.440 131 V N 5.997 125.767 119.914 -0.240 0.000 2.557 131 V HA 0.133 4.253 4.120 -0.000 0.000 0.301 131 V C 0.249 176.231 176.094 -0.186 0.000 1.026 131 V CA 0.762 62.923 62.300 -0.231 0.000 1.137 131 V CB 0.147 31.698 31.823 -0.453 0.000 0.917 131 V HN 1.042 nan 8.190 nan 0.000 0.484 138 K N 0.345 120.749 120.400 0.007 0.000 3.385 138 K HA -0.296 4.024 4.320 -0.000 0.000 0.311 138 K C 1.084 177.766 176.600 0.138 0.000 1.225 138 K CA 1.962 58.290 56.287 0.068 0.000 0.975 138 K CB -1.468 31.061 32.500 0.049 0.000 1.256 138 K HN 1.359 nan 8.250 nan 0.000 0.418 139 G N -1.837 106.996 108.800 0.055 0.000 2.336 139 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.233 139 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.233 139 G C 0.027 174.967 174.900 0.065 0.000 1.053 139 G CA 0.747 45.893 45.100 0.077 0.000 0.625 139 G HN 0.693 nan 8.290 nan 0.000 0.511 140 Y N -0.260 119.944 120.300 -0.161 0.000 2.650 140 Y HA 0.855 5.405 4.550 -0.000 0.000 0.331 140 Y C 0.540 176.206 175.900 -0.390 0.000 1.082 140 Y CA -1.421 56.469 58.100 -0.351 0.000 1.171 140 Y CB 1.215 39.427 38.460 -0.413 0.000 1.326 140 Y HN 1.043 nan 8.280 nan 0.000 0.513 141 G N -0.187 108.240 108.800 -0.622 0.000 2.550 141 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 141 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 141 G C -2.372 171.984 174.900 -0.905 0.000 1.402 141 G CA -1.126 43.561 45.100 -0.689 0.000 0.784 141 G HN 0.536 nan 8.290 nan 0.000 0.482 142 F N -0.986 118.886 119.950 -0.129 0.000 2.620 142 F HA 0.794 5.321 4.527 -0.000 0.000 0.320 142 F C -0.050 175.592 175.800 -0.263 0.000 1.069 142 F CA -1.288 56.619 58.000 -0.155 0.000 0.953 142 F CB 2.422 41.348 39.000 -0.125 0.000 1.322 142 F HN 0.542 nan 8.300 nan 0.000 0.479 143 V N 0.196 120.011 119.914 -0.166 0.000 2.577 143 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 143 V C -1.827 174.050 176.094 -0.362 0.000 1.052 143 V CA -0.287 61.791 62.300 -0.371 0.000 0.891 143 V CB 1.290 32.656 31.823 -0.762 0.000 1.017 143 V HN 0.945 nan 8.190 nan 0.000 0.436 144 H N 6.249 125.131 119.070 -0.314 0.000 2.761 144 H HA 0.524 5.080 4.556 -0.000 0.000 0.284 144 H C -0.843 174.364 175.328 -0.202 0.000 1.105 144 H CA -0.646 55.282 56.048 -0.200 0.000 1.352 144 H CB 0.619 30.302 29.762 -0.131 0.000 1.423 144 H HN 0.676 nan 8.280 nan 0.000 0.464 145 F N 2.288 122.379 119.950 0.235 0.000 2.399 145 F HA 0.016 4.543 4.527 -0.000 0.000 0.342 145 F C 1.807 177.681 175.800 0.123 0.000 1.106 145 F CA -0.247 57.846 58.000 0.155 0.000 1.196 145 F CB 1.079 40.159 39.000 0.133 0.000 1.163 145 F HN 0.648 nan 8.300 nan 0.000 0.547 146 E N 0.565 120.940 120.200 0.291 0.000 2.160 146 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 146 E C -0.149 176.539 176.600 0.146 0.000 0.991 146 E CA 1.102 57.593 56.400 0.153 0.000 0.810 146 E CB 0.243 30.025 29.700 0.136 0.000 0.742 146 E HN 0.652 nan 8.360 nan 0.000 0.466 147 T N -0.164 114.502 114.554 0.188 0.000 2.912 147 T HA 0.105 4.455 4.350 -0.000 0.000 0.288 147 T C 0.390 175.178 174.700 0.147 0.000 1.030 147 T CA -0.604 61.572 62.100 0.128 0.000 1.020 147 T CB 1.710 70.626 68.868 0.080 0.000 1.056 147 T HN 0.195 nan 8.240 nan 0.000 0.480 148 Q N 0.819 120.686 119.800 0.111 0.000 2.432 148 Q HA 0.076 4.416 4.340 -0.000 0.000 0.205 148 Q C 1.179 177.215 176.000 0.059 0.000 0.945 148 Q CA 0.899 56.767 55.803 0.108 0.000 0.924 148 Q CB -0.012 28.781 28.738 0.093 0.000 1.016 148 Q HN 0.742 nan 8.270 nan 0.000 0.503 149 E N 1.444 121.667 120.200 0.038 0.000 2.072 149 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 149 E C 1.948 178.528 176.600 -0.033 0.000 0.985 149 E CA 1.182 57.589 56.400 0.011 0.000 0.801 149 E CB -0.082 29.627 29.700 0.014 0.000 0.750 149 E HN 0.545 nan 8.360 nan 0.000 0.452 150 A N 1.079 123.849 122.820 -0.085 0.000 2.067 150 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 150 A C 2.236 179.509 177.584 -0.519 0.000 1.156 150 A CA 1.143 53.017 52.037 -0.272 0.000 0.683 150 A CB -0.228 18.561 19.000 -0.351 0.000 0.808 150 A HN 0.260 nan 8.150 nan 0.000 0.455 151 A N 0.136 122.822 122.820 -0.223 0.000 1.898 151 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 151 A C 1.887 179.459 177.584 -0.022 0.000 1.183 151 A CA 1.347 53.380 52.037 -0.007 0.000 0.622 151 A CB -0.322 18.822 19.000 0.241 0.000 0.824 151 A HN 0.580 nan 8.150 nan 0.000 0.444 152 E N -0.780 119.412 120.200 -0.013 0.000 2.112 152 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 152 E C 2.184 178.771 176.600 -0.023 0.000 0.979 152 E CA 0.265 56.666 56.400 0.002 0.000 0.814 152 E CB -0.146 29.565 29.700 0.019 0.000 0.762 152 E HN 0.280 nan 8.360 nan 0.000 0.460 153 R N 0.788 121.269 120.500 -0.031 0.000 2.152 153 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 153 R C 1.971 178.274 176.300 0.005 0.000 1.117 153 R CA 1.085 57.205 56.100 0.034 0.000 0.981 153 R CB -0.163 30.178 30.300 0.069 0.000 0.870 153 R HN 0.146 nan 8.270 nan 0.000 0.451 154 A N 0.835 123.473 122.820 -0.303 0.000 1.930 154 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 154 A C 1.173 178.503 177.584 -0.423 0.000 1.176 154 A CA 0.417 51.870 52.037 -0.972 0.000 0.632 154 A CB -0.060 18.516 19.000 -0.706 0.000 0.819 154 A HN 0.049 nan 8.150 nan 0.000 0.445 155 I N -1.367 119.119 120.570 -0.139 0.000 3.322 155 I HA 0.382 4.552 4.170 -0.000 0.000 0.296 155 I C 1.678 177.785 176.117 -0.017 0.000 1.101 155 I CA 0.841 62.124 61.300 -0.029 0.000 1.166 155 I CB -1.109 36.904 38.000 0.021 0.000 1.475 155 I HN 0.623 nan 8.210 nan 0.000 0.665 156 E N 0.912 121.120 120.200 0.012 0.000 2.551 156 E HA -0.240 4.110 4.350 -0.000 0.000 0.251 156 E C 0.741 177.360 176.600 0.033 0.000 1.210 156 E CA 1.968 58.382 56.400 0.023 0.000 0.725 156 E CB -2.697 27.018 29.700 0.024 0.000 1.290 156 E HN 0.869 nan 8.360 nan 0.000 0.413 157 K N -2.018 118.400 120.400 0.029 0.000 2.614 157 K HA 0.660 4.980 4.320 -0.000 0.000 0.192 157 K C 1.153 177.787 176.600 0.057 0.000 1.398 157 K CA 0.737 57.073 56.287 0.083 0.000 1.074 157 K CB 0.237 32.857 32.500 0.201 0.000 1.182 157 K HN 0.546 nan 8.250 nan 0.000 0.604 158 M N -0.518 119.082 119.600 -0.000 0.000 1.969 158 M HA 0.238 4.718 4.480 -0.000 0.000 0.407 158 M C 0.093 176.403 176.300 0.016 0.000 0.823 158 M CA -0.104 55.186 55.300 -0.017 0.000 1.155 158 M CB -0.034 32.515 32.600 -0.086 0.000 2.327 158 M HN 0.343 nan 8.290 nan 0.000 0.799 171 G N 2.207 111.117 108.800 0.184 0.000 2.570 171 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 171 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 171 G C -0.745 174.267 174.900 0.186 0.000 1.266 171 G CA -0.724 44.466 45.100 0.150 0.000 0.825 171 G HN 0.672 nan 8.290 nan 0.000 0.483 172 R N -1.235 119.346 120.500 0.135 0.000 2.890 172 R HA 0.020 4.360 4.340 -0.000 0.000 0.271 172 R C 0.849 177.268 176.300 0.199 0.000 0.983 172 R CA 0.473 56.660 56.100 0.144 0.000 1.145 172 R CB -0.099 30.249 30.300 0.079 0.000 1.050 172 R HN 0.426 nan 8.270 nan 0.000 0.465 173 F N 1.396 121.377 119.950 0.052 0.000 2.123 173 F HA 0.180 4.707 4.527 -0.000 0.000 0.289 173 F C 0.058 175.842 175.800 -0.026 0.000 1.099 173 F CA 1.388 59.423 58.000 0.058 0.000 1.234 173 F CB -0.072 38.950 39.000 0.036 0.000 1.034 173 F HN 0.603 nan 8.300 nan 0.000 0.479 174 K N 0.222 120.332 120.400 -0.484 0.000 5.226 174 K HA -0.117 4.203 4.320 -0.000 0.000 0.572 174 K C -0.393 175.622 176.600 -0.976 0.000 2.579 174 K CA 0.668 56.617 56.287 -0.562 0.000 2.030 174 K CB -1.287 30.974 32.500 -0.400 0.000 2.527 174 K HN 0.579 nan 8.250 nan 0.000 0.150 175 S N 0.000 115.389 115.700 -0.519 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 57.968 58.200 -0.386 0.000 1.107 175 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517