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 2e47_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTPSRAIAVL STETIRGNIT FTQVQDGKVH VQGGITGLPP GEYGFHVHEK DATA SEQUENCE GDLSGGcLST GSHFNPEHKD HGHPNDVNRH VGDLGNVVFD ENHYSRIDLV DATA SEQUENCE DDQISLSGPH GIIGRAVVLH EKADDYGKSD HPDSRKTGNA GGRVAcGVIG DATA SEQUENCE IL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.008 0.000 1.109 5 T CA 0.000 62.105 62.100 0.008 0.000 1.349 5 T CB 0.000 68.873 68.868 0.008 0.000 0.612 6 T N 1.562 116.121 114.554 0.008 0.000 2.906 6 T HA 0.429 4.615 4.350 -0.273 0.000 0.320 6 T C -2.049 172.658 174.700 0.012 0.000 1.088 6 T CA -0.686 61.419 62.100 0.008 0.000 1.120 6 T CB -0.506 68.368 68.868 0.009 0.000 1.000 6 T HN 0.375 nan 8.240 nan 0.000 0.550 7 P HA 0.256 nan 4.420 nan 0.000 0.274 7 P C 0.612 177.928 177.300 0.026 0.000 1.231 7 P CA -0.660 62.450 63.100 0.016 0.000 0.790 7 P CB 0.708 32.415 31.700 0.012 0.000 0.951 8 S N 0.762 116.481 115.700 0.033 0.000 2.492 8 S HA 0.173 4.479 4.470 -0.273 0.000 0.218 8 S C 0.595 175.231 174.600 0.060 0.000 1.016 8 S CA -0.065 58.161 58.200 0.044 0.000 0.916 8 S CB 0.112 63.336 63.200 0.040 0.000 0.791 8 S HN 0.341 nan 8.310 nan 0.000 0.513 9 R N 0.399 120.933 120.500 0.056 0.000 2.673 9 R HA 0.802 4.978 4.340 -0.273 0.000 0.281 9 R C -1.338 175.011 176.300 0.081 0.000 0.991 9 R CA -0.343 55.803 56.100 0.077 0.000 0.896 9 R CB 2.259 32.596 30.300 0.062 0.000 1.201 9 R HN 0.283 nan 8.270 nan 0.000 0.457 10 A N 2.572 125.474 122.820 0.137 0.000 2.479 10 A HA 0.845 5.001 4.320 -0.273 0.000 0.296 10 A C -1.358 176.372 177.584 0.243 0.000 1.121 10 A CA -0.738 51.382 52.037 0.139 0.000 0.743 10 A CB 1.856 20.891 19.000 0.059 0.000 1.323 10 A HN 0.725 nan 8.150 nan 0.000 0.415 11 I N -0.311 120.376 120.570 0.196 0.000 2.722 11 I HA 0.717 4.724 4.170 -0.273 0.000 0.295 11 I C -0.587 175.647 176.117 0.195 0.000 1.161 11 I CA -0.641 60.785 61.300 0.210 0.000 1.032 11 I CB 2.041 40.102 38.000 0.102 0.000 1.244 11 I HN 0.943 nan 8.210 nan 0.000 0.421 12 A N 6.573 129.537 122.820 0.241 0.000 2.343 12 A HA 0.777 4.933 4.320 -0.273 0.000 0.316 12 A C -1.533 176.122 177.584 0.119 0.000 1.104 12 A CA -0.501 51.642 52.037 0.175 0.000 0.768 12 A CB 1.658 20.805 19.000 0.245 0.000 1.213 12 A HN 0.425 nan 8.150 nan 0.000 0.456 13 V N 3.562 123.520 119.914 0.074 0.000 2.398 13 V HA 0.386 4.342 4.120 -0.273 0.000 0.286 13 V C -0.752 175.368 176.094 0.043 0.000 1.026 13 V CA -0.570 61.759 62.300 0.049 0.000 0.868 13 V CB 1.289 33.132 31.823 0.032 0.000 0.982 13 V HN 0.733 nan 8.190 nan 0.000 0.443 14 L N 3.932 125.178 121.223 0.038 0.000 2.309 14 L HA 0.679 4.855 4.340 -0.273 0.000 0.282 14 L C 0.171 177.050 176.870 0.015 0.000 1.036 14 L CA 0.234 55.090 54.840 0.028 0.000 0.806 14 L CB 1.470 43.548 42.059 0.033 0.000 1.220 14 L HN 0.705 nan 8.230 nan 0.000 0.429 15 S N 1.657 117.360 115.700 0.005 0.000 2.680 15 S HA 0.691 4.997 4.470 -0.273 0.000 0.262 15 S C -0.623 173.974 174.600 -0.006 0.000 1.138 15 S CA -0.241 57.961 58.200 0.002 0.000 1.072 15 S CB 0.675 63.877 63.200 0.004 0.000 1.097 15 S HN 0.730 nan 8.310 nan 0.000 0.468 16 T N 2.887 117.436 114.554 -0.008 0.000 2.831 16 T HA 0.373 4.559 4.350 -0.273 0.000 0.287 16 T C 0.708 175.401 174.700 -0.012 0.000 1.070 16 T CA -0.511 61.580 62.100 -0.015 0.000 1.010 16 T CB 1.567 70.421 68.868 -0.025 0.000 1.264 16 T HN 0.463 nan 8.240 nan 0.000 0.532 17 E N 0.469 120.660 120.200 -0.014 0.000 2.265 17 E HA -0.070 4.116 4.350 -0.273 0.000 0.196 17 E C 1.927 178.519 176.600 -0.013 0.000 0.996 17 E CA 1.737 58.130 56.400 -0.012 0.000 0.832 17 E CB 0.082 29.774 29.700 -0.013 0.000 0.756 17 E HN 0.702 nan 8.360 nan 0.000 0.491 18 T N -3.286 111.256 114.554 -0.019 0.000 2.959 18 T HA 0.292 4.478 4.350 -0.273 0.000 0.254 18 T C 0.618 175.307 174.700 -0.019 0.000 1.003 18 T CA -0.300 61.787 62.100 -0.021 0.000 0.950 18 T CB 0.403 69.251 68.868 -0.032 0.000 1.090 18 T HN -0.106 nan 8.240 nan 0.000 0.503 19 I N 2.637 123.195 120.570 -0.021 0.000 2.465 19 I HA 0.556 4.562 4.170 -0.273 0.000 0.291 19 I C -0.831 175.291 176.117 0.009 0.000 1.014 19 I CA -1.137 60.155 61.300 -0.012 0.000 1.093 19 I CB 1.964 39.939 38.000 -0.042 0.000 1.267 19 I HN 0.177 nan 8.210 nan 0.000 0.431 20 R N 4.463 124.982 120.500 0.030 0.000 2.574 20 R HA 0.861 5.037 4.340 -0.273 0.000 0.288 20 R C -0.620 175.700 176.300 0.034 0.000 1.004 20 R CA -0.987 55.130 56.100 0.029 0.000 0.895 20 R CB 2.492 32.809 30.300 0.029 0.000 1.191 20 R HN 0.802 nan 8.270 nan 0.000 0.444 21 G N 1.474 110.286 108.800 0.020 0.000 2.632 21 G HA2 0.346 4.143 3.960 -0.273 0.000 0.292 21 G HA3 0.346 4.143 3.960 -0.273 0.000 0.292 21 G C -1.837 173.063 174.900 0.000 0.000 1.465 21 G CA -0.808 44.292 45.100 -0.001 0.000 0.824 21 G HN 0.452 nan 8.290 nan 0.000 0.509 22 N N -0.280 118.409 118.700 -0.018 0.000 2.258 22 N HA 0.623 5.199 4.740 -0.273 0.000 0.299 22 N C -1.372 174.110 175.510 -0.047 0.000 1.047 22 N CA -0.416 52.629 53.050 -0.009 0.000 0.814 22 N CB 2.531 41.013 38.487 -0.007 0.000 1.413 22 N HN 0.342 nan 8.380 nan 0.000 0.478 23 I N 0.923 121.481 120.570 -0.020 0.000 2.439 23 I HA 0.239 4.245 4.170 -0.273 0.000 0.285 23 I C 0.320 176.341 176.117 -0.160 0.000 1.021 23 I CA -0.413 60.815 61.300 -0.120 0.000 1.091 23 I CB 1.804 39.803 38.000 -0.002 0.000 1.242 23 I HN 0.477 nan 8.210 nan 0.000 0.439 24 T N 2.425 116.815 114.554 -0.274 0.000 2.925 24 T HA 0.764 4.950 4.350 -0.273 0.000 0.285 24 T C -0.684 173.815 174.700 -0.336 0.000 1.021 24 T CA -0.589 61.421 62.100 -0.149 0.000 1.042 24 T CB 1.139 69.960 68.868 -0.078 0.000 1.037 24 T HN 0.146 nan 8.240 nan 0.000 0.481 25 F N 0.797 120.741 119.950 -0.009 0.000 2.536 25 F HA 0.567 4.933 4.527 -0.267 0.000 0.322 25 F C 0.474 176.282 175.800 0.013 0.000 1.144 25 F CA -0.788 57.215 58.000 0.006 0.000 0.924 25 F CB 2.607 41.621 39.000 0.024 0.000 1.181 25 F HN 0.761 nan 8.300 nan 0.000 0.438 26 T N 2.666 117.325 114.554 0.176 0.000 2.841 26 T HA 0.301 4.487 4.350 -0.273 0.000 0.285 26 T C -0.954 173.837 174.700 0.152 0.000 0.991 26 T CA -0.556 61.626 62.100 0.137 0.000 0.966 26 T CB 1.216 70.140 68.868 0.094 0.000 0.962 26 T HN 0.627 nan 8.240 nan 0.000 0.438 27 Q N 4.030 123.902 119.800 0.120 0.000 2.296 27 Q HA 0.494 4.670 4.340 -0.273 0.000 0.263 27 Q C 0.329 176.383 176.000 0.091 0.000 1.026 27 Q CA -0.306 55.560 55.803 0.105 0.000 0.912 27 Q CB 0.492 29.277 28.738 0.079 0.000 1.198 27 Q HN 0.694 nan 8.270 nan 0.000 0.407 28 V N 0.804 120.774 119.914 0.093 0.000 5.513 28 V HA 0.408 4.364 4.120 -0.273 0.000 0.275 28 V C 0.749 176.871 176.094 0.046 0.000 1.497 28 V CA -0.653 61.688 62.300 0.068 0.000 0.708 28 V CB -0.227 31.635 31.823 0.064 0.000 1.382 28 V HN 0.844 nan 8.190 nan 0.000 0.411 29 Q N 0.622 120.440 119.800 0.030 0.000 2.326 29 Q HA -0.283 3.893 4.340 -0.273 0.000 0.482 29 Q C 0.427 176.441 176.000 0.022 0.000 0.717 29 Q CA 2.177 57.992 55.803 0.020 0.000 0.862 29 Q CB -0.987 27.758 28.738 0.012 0.000 3.416 29 Q HN 0.996 nan 8.270 nan 0.000 0.971 30 D N 0.499 120.911 120.400 0.019 0.000 2.545 30 D HA 0.233 4.709 4.640 -0.273 0.000 0.227 30 D C 0.123 176.438 176.300 0.026 0.000 1.150 30 D CA 1.014 55.025 54.000 0.019 0.000 1.046 30 D CB -1.102 39.706 40.800 0.014 0.000 1.098 30 D HN 0.675 nan 8.370 nan 0.000 0.502 31 G N 3.025 111.843 108.800 0.031 0.000 2.366 31 G HA2 -0.296 3.500 3.960 -0.273 0.000 0.299 31 G HA3 -0.296 3.500 3.960 -0.273 0.000 0.299 31 G C 0.121 175.056 174.900 0.058 0.000 1.020 31 G CA 0.275 45.400 45.100 0.040 0.000 1.026 31 G HN 0.497 nan 8.290 nan 0.000 0.512 32 K N -0.938 119.499 120.400 0.063 0.000 2.318 32 K HA 0.647 4.803 4.320 -0.273 0.000 0.249 32 K C -0.294 176.371 176.600 0.107 0.000 0.942 32 K CA -0.967 55.367 56.287 0.079 0.000 0.808 32 K CB 2.812 35.347 32.500 0.058 0.000 1.189 32 K HN 0.036 nan 8.250 nan 0.000 0.428 33 V N 2.264 122.263 119.914 0.141 0.000 2.417 33 V HA 0.142 4.098 4.120 -0.273 0.000 0.291 33 V C -0.622 175.611 176.094 0.232 0.000 1.024 33 V CA -0.828 61.588 62.300 0.192 0.000 0.861 33 V CB 1.110 33.073 31.823 0.233 0.000 0.985 33 V HN 0.667 nan 8.190 nan 0.000 0.436 34 H N 4.216 123.340 119.070 0.089 0.000 2.594 34 H HA 0.544 4.936 4.556 -0.275 0.000 0.304 34 H C -0.812 174.520 175.328 0.007 0.000 1.068 34 H CA -0.560 55.516 56.048 0.046 0.000 1.308 34 H CB 1.237 31.017 29.762 0.030 0.000 1.409 34 H HN 0.376 nan 8.280 nan 0.000 0.460 35 V N 6.937 126.820 119.914 -0.051 0.000 2.370 35 V HA 0.318 4.274 4.120 -0.273 0.000 0.279 35 V C -0.067 175.799 176.094 -0.380 0.000 1.029 35 V CA -0.488 61.628 62.300 -0.308 0.000 0.870 35 V CB 1.125 32.831 31.823 -0.195 0.000 0.984 35 V HN 0.781 nan 8.190 nan 0.000 0.451 36 Q N 2.322 121.849 119.800 -0.455 0.000 2.451 36 Q HA 0.869 5.045 4.340 -0.273 0.000 0.281 36 Q C -0.067 175.760 176.000 -0.288 0.000 1.099 36 Q CA -0.669 54.918 55.803 -0.360 0.000 0.806 36 Q CB 2.986 31.493 28.738 -0.385 0.000 1.419 36 Q HN 0.968 nan 8.270 nan 0.000 0.427 37 G N -0.667 107.995 108.800 -0.231 0.000 2.328 37 G HA2 0.547 4.344 3.960 -0.273 0.000 0.295 37 G HA3 0.547 4.344 3.960 -0.273 0.000 0.295 37 G C -1.662 173.106 174.900 -0.220 0.000 1.413 37 G CA -0.142 44.832 45.100 -0.210 0.000 0.817 37 G HN 0.694 nan 8.290 nan 0.000 0.546 38 G N -0.898 107.787 108.800 -0.191 0.000 2.719 38 G HA2 0.730 4.526 3.960 -0.273 0.000 0.298 38 G HA3 0.730 4.526 3.960 -0.273 0.000 0.298 38 G C -1.184 173.581 174.900 -0.225 0.000 1.411 38 G CA -0.610 44.334 45.100 -0.260 0.000 0.991 38 G HN 0.787 nan 8.290 nan 0.000 0.509 39 I N 0.950 121.288 120.570 -0.386 0.000 2.647 39 I HA 0.549 4.555 4.170 -0.273 0.000 0.295 39 I C 0.113 176.204 176.117 -0.044 0.000 1.078 39 I CA -0.943 60.254 61.300 -0.172 0.000 1.048 39 I CB 2.933 40.832 38.000 -0.169 0.000 1.239 39 I HN 0.601 nan 8.210 nan 0.000 0.421 40 T N -0.056 114.601 114.554 0.172 0.000 2.912 40 T HA 0.779 4.966 4.350 -0.273 0.000 0.288 40 T C 0.468 175.324 174.700 0.260 0.000 1.030 40 T CA -0.075 62.203 62.100 0.297 0.000 1.020 40 T CB 1.925 70.931 68.868 0.229 0.000 1.056 40 T HN 1.124 nan 8.240 nan 0.000 0.480 41 G N 0.686 109.625 108.800 0.230 0.000 2.370 41 G HA2 -0.011 3.785 3.960 -0.273 0.000 0.174 41 G HA3 -0.011 3.785 3.960 -0.273 0.000 0.174 41 G C -0.432 174.375 174.900 -0.154 0.000 1.002 41 G CA -0.554 44.574 45.100 0.047 0.000 0.730 41 G HN 0.792 nan 8.290 nan 0.000 0.497 42 L N 1.717 122.630 121.223 -0.516 0.000 2.342 42 L HA 0.567 4.743 4.340 -0.273 0.000 0.271 42 L C -2.038 174.388 176.870 -0.740 0.000 1.008 42 L CA -2.590 51.728 54.840 -0.870 0.000 0.818 42 L CB 2.420 43.358 42.059 -1.868 0.000 1.296 42 L HN -0.154 nan 8.230 nan 0.000 0.427 43 P HA 0.074 nan 4.420 nan 0.000 0.269 43 P C -2.601 174.529 177.300 -0.283 0.000 1.217 43 P CA -1.146 61.476 63.100 -0.797 0.000 0.783 43 P CB -0.627 30.906 31.700 -0.279 0.000 0.898 44 P HA 0.233 nan 4.420 nan 0.000 0.264 44 P C 0.460 177.817 177.300 0.095 0.000 1.183 44 P CA 1.036 64.177 63.100 0.068 0.000 0.763 44 P CB -0.020 31.713 31.700 0.056 0.000 0.807 45 G N 1.713 110.605 108.800 0.154 0.000 2.362 45 G HA2 0.086 3.883 3.960 -0.273 0.000 0.288 45 G HA3 0.086 3.883 3.960 -0.273 0.000 0.288 45 G C -1.847 173.023 174.900 -0.050 0.000 1.305 45 G CA -0.726 44.358 45.100 -0.027 0.000 0.910 45 G HN 0.424 nan 8.290 nan 0.000 0.518 46 E N -0.642 119.360 120.200 -0.329 0.000 2.195 46 E HA 0.633 4.819 4.350 -0.273 0.000 0.271 46 E C -1.608 174.698 176.600 -0.491 0.000 0.923 46 E CA -0.549 55.733 56.400 -0.196 0.000 0.790 46 E CB 2.143 31.800 29.700 -0.072 0.000 1.155 46 E HN 0.413 nan 8.360 nan 0.000 0.402 47 Y N -0.482 119.876 120.300 0.096 0.000 2.433 47 Y HA 0.342 4.726 4.550 -0.277 0.000 0.337 47 Y C 0.585 176.561 175.900 0.127 0.000 1.026 47 Y CA -1.071 57.084 58.100 0.092 0.000 1.037 47 Y CB 2.014 40.528 38.460 0.089 0.000 1.245 47 Y HN 0.644 nan 8.280 nan 0.000 0.443 48 G N 2.449 111.397 108.800 0.246 0.000 2.305 48 G HA2 0.206 4.002 3.960 -0.273 0.000 0.243 48 G HA3 0.206 4.002 3.960 -0.273 0.000 0.243 48 G C -1.271 173.735 174.900 0.178 0.000 1.288 48 G CA 0.099 45.304 45.100 0.175 0.000 0.901 48 G HN 0.582 nan 8.290 nan 0.000 0.516 49 F N 3.150 123.001 119.950 -0.165 0.000 2.612 49 F HA 0.512 4.892 4.527 -0.246 0.000 0.332 49 F C -0.223 175.538 175.800 -0.065 0.000 1.167 49 F CA -0.995 56.940 58.000 -0.107 0.000 0.970 49 F CB 1.315 40.338 39.000 0.038 0.000 1.234 49 F HN 0.659 nan 8.300 nan 0.000 0.453 50 H N 3.102 122.087 119.070 -0.142 0.000 2.928 50 H HA 0.566 4.963 4.556 -0.264 0.000 0.371 50 H C -1.251 173.998 175.328 -0.131 0.000 1.186 50 H CA -1.493 54.457 56.048 -0.164 0.000 1.134 50 H CB 2.183 31.813 29.762 -0.221 0.000 1.824 50 H HN 0.241 nan 8.280 nan 0.000 0.554 51 V N 2.644 122.590 119.914 0.055 0.000 2.385 51 V HA 0.099 4.055 4.120 -0.273 0.000 0.269 51 V C 0.201 176.418 176.094 0.205 0.000 1.043 51 V CA -0.288 62.052 62.300 0.068 0.000 0.906 51 V CB 0.101 31.931 31.823 0.010 0.000 0.995 51 V HN 0.713 nan 8.190 nan 0.000 0.467 52 H N 2.684 121.789 119.070 0.058 0.000 2.508 52 H HA 0.241 4.665 4.556 -0.221 0.000 0.344 52 H C 0.857 176.210 175.328 0.041 0.000 1.192 52 H CA -0.491 55.634 56.048 0.127 0.000 1.290 52 H CB 2.196 32.040 29.762 0.137 0.000 1.571 52 H HN 0.719 nan 8.280 nan 0.000 0.555 53 E N 0.725 121.024 120.200 0.166 0.000 2.106 53 E HA -0.094 4.093 4.350 -0.273 0.000 0.192 53 E C -0.237 176.344 176.600 -0.031 0.000 0.984 53 E CA 0.942 57.393 56.400 0.086 0.000 0.806 53 E CB 0.371 30.153 29.700 0.137 0.000 0.750 53 E HN 0.258 nan 8.360 nan 0.000 0.458 54 K N -0.399 120.010 120.400 0.014 0.000 2.207 54 K HA 0.311 4.468 4.320 -0.273 0.000 0.255 54 K C -0.146 176.437 176.600 -0.027 0.000 0.941 54 K CA -0.448 55.831 56.287 -0.014 0.000 0.825 54 K CB 1.815 34.324 32.500 0.015 0.000 1.119 54 K HN 0.059 nan 8.250 nan 0.000 0.430 55 G N 1.637 110.407 108.800 -0.050 0.000 4.178 55 G HA2 0.011 3.807 3.960 -0.273 0.000 0.287 55 G HA3 0.011 3.807 3.960 -0.273 0.000 0.287 55 G C -0.508 174.373 174.900 -0.032 0.000 1.293 55 G CA -0.128 44.944 45.100 -0.048 0.000 1.393 55 G HN 0.387 nan 8.290 nan 0.000 0.623 56 D N 0.972 121.359 120.400 -0.020 0.000 2.427 56 D HA 0.258 4.734 4.640 -0.273 0.000 0.226 56 D C 0.568 176.860 176.300 -0.013 0.000 1.076 56 D CA -0.687 53.305 54.000 -0.014 0.000 0.849 56 D CB 1.501 42.297 40.800 -0.006 0.000 1.052 56 D HN -0.071 nan 8.370 nan 0.000 0.515 57 L N 3.120 124.333 121.223 -0.016 0.000 2.667 57 L HA 0.089 4.266 4.340 -0.273 0.000 0.232 57 L C 2.197 179.059 176.870 -0.012 0.000 1.138 57 L CA 0.344 55.174 54.840 -0.017 0.000 0.921 57 L CB -0.528 41.520 42.059 -0.019 0.000 1.180 57 L HN 0.467 nan 8.230 nan 0.000 0.487 58 S N -1.625 114.070 115.700 -0.009 0.000 2.423 58 S HA -0.033 4.273 4.470 -0.273 0.000 0.231 58 S C 1.614 176.211 174.600 -0.005 0.000 1.014 58 S CA 0.879 59.075 58.200 -0.006 0.000 0.965 58 S CB -0.391 62.806 63.200 -0.004 0.000 0.785 58 S HN 0.364 nan 8.310 nan 0.000 0.495 59 G N 0.346 109.143 108.800 -0.004 0.000 3.609 59 G HA2 0.544 4.340 3.960 -0.273 0.000 0.280 59 G HA3 0.544 4.340 3.960 -0.273 0.000 0.280 59 G C 0.767 175.663 174.900 -0.007 0.000 1.155 59 G CA -0.018 45.080 45.100 -0.003 0.000 0.876 59 G HN 1.026 nan 8.290 nan 0.000 0.535 60 G N -0.516 108.277 108.800 -0.012 0.000 2.562 60 G HA2 -0.333 3.463 3.960 -0.273 0.000 0.250 60 G HA3 -0.333 3.463 3.960 -0.273 0.000 0.250 60 G C 1.222 176.105 174.900 -0.029 0.000 1.269 60 G CA 0.000 45.088 45.100 -0.020 0.000 0.919 60 G HN 0.536 nan 8.290 nan 0.000 0.574 61 c N 0.159 118.733 118.600 -0.043 0.000 2.419 61 c HA 0.062 4.468 4.570 -0.273 0.000 0.281 61 c C 2.934 176.992 174.090 -0.053 0.000 1.336 61 c CA 1.109 57.395 56.329 -0.072 0.000 1.770 61 c CB -1.346 41.101 42.510 -0.105 0.000 1.929 61 c HN 0.549 nan 8.230 nan 0.000 0.509 62 L N 1.931 123.143 121.223 -0.018 0.000 2.083 62 L HA -0.101 4.075 4.340 -0.273 0.000 0.209 62 L C 2.555 179.440 176.870 0.026 0.000 1.083 62 L CA 2.451 57.299 54.840 0.014 0.000 0.752 62 L CB -1.056 41.013 42.059 0.016 0.000 0.899 62 L HN 0.475 nan 8.230 nan 0.000 0.433 63 S N -1.970 113.737 115.700 0.013 0.000 2.603 63 S HA -0.099 4.207 4.470 -0.273 0.000 0.229 63 S C 1.659 176.275 174.600 0.027 0.000 0.972 63 S CA 0.877 59.088 58.200 0.018 0.000 0.935 63 S CB -0.896 62.308 63.200 0.007 0.000 0.769 63 S HN 0.617 nan 8.310 nan 0.000 0.536 64 T N -1.575 112.996 114.554 0.028 0.000 3.113 64 T HA 0.418 4.604 4.350 -0.273 0.000 0.263 64 T C 1.351 176.139 174.700 0.146 0.000 1.143 64 T CA 0.543 62.675 62.100 0.053 0.000 1.090 64 T CB -0.972 67.894 68.868 -0.003 0.000 0.922 64 T HN 1.121 nan 8.240 nan 0.000 0.521 65 G N 1.370 110.257 108.800 0.145 0.000 2.542 65 G HA2 -0.094 3.702 3.960 -0.273 0.000 0.235 65 G HA3 -0.094 3.702 3.960 -0.273 0.000 0.235 65 G C 0.002 175.037 174.900 0.225 0.000 1.286 65 G CA -0.088 45.094 45.100 0.137 0.000 0.904 65 G HN 1.369 nan 8.290 nan 0.000 0.577 66 S N -1.386 114.358 115.700 0.073 0.000 2.748 66 S HA 0.691 4.997 4.470 -0.273 0.000 0.299 66 S C 0.264 174.715 174.600 -0.249 0.000 1.119 66 S CA -0.074 58.065 58.200 -0.103 0.000 0.997 66 S CB 0.821 63.916 63.200 -0.176 0.000 1.223 66 S HN 0.910 nan 8.310 nan 0.000 0.541 67 H N -0.248 118.503 119.070 -0.533 0.000 2.972 67 H HA 0.099 4.453 4.556 -0.337 0.000 0.343 67 H C -0.426 174.740 175.328 -0.270 0.000 1.054 67 H CA -0.177 55.578 56.048 -0.489 0.000 1.412 67 H CB 0.173 29.715 29.762 -0.368 0.000 1.385 67 H HN 0.444 nan 8.280 nan 0.000 0.600 68 F N 3.305 123.172 119.950 -0.139 0.000 2.543 68 F HA 0.018 4.405 4.527 -0.233 0.000 0.375 68 F C 0.321 176.007 175.800 -0.190 0.000 1.075 68 F CA -0.191 57.722 58.000 -0.144 0.000 1.225 68 F CB 0.050 38.989 39.000 -0.100 0.000 1.099 68 F HN 0.569 nan 8.300 nan 0.000 0.561 69 N N 7.628 125.921 118.700 -0.678 0.000 2.639 69 N HA 0.210 4.786 4.740 -0.273 0.000 0.265 69 N C -2.221 172.865 175.510 -0.708 0.000 1.689 69 N CA -1.033 51.642 53.050 -0.625 0.000 0.813 69 N CB 0.731 38.892 38.487 -0.544 0.000 1.353 69 N HN 0.316 nan 8.380 nan 0.000 0.510 70 P HA -0.024 nan 4.420 nan 0.000 0.223 70 P C 0.565 177.659 177.300 -0.344 0.000 1.151 70 P CA 1.040 63.818 63.100 -0.538 0.000 0.787 70 P CB 0.472 31.944 31.700 -0.381 0.000 0.788 71 E N -1.362 118.679 120.200 -0.266 0.000 2.489 71 E HA -0.025 4.161 4.350 -0.273 0.000 0.193 71 E C 0.079 176.727 176.600 0.080 0.000 1.057 71 E CA -0.067 56.324 56.400 -0.016 0.000 0.866 71 E CB -0.994 28.702 29.700 -0.008 0.000 0.916 71 E HN 0.352 nan 8.360 nan 0.000 0.500 72 H N -0.355 118.685 119.070 -0.049 0.000 2.677 72 H HA -0.201 4.234 4.556 -0.200 0.000 0.321 72 H C -0.093 175.248 175.328 0.023 0.000 1.171 72 H CA 0.820 56.860 56.048 -0.014 0.000 1.139 72 H CB -1.468 28.286 29.762 -0.014 0.000 1.515 72 H HN 0.185 nan 8.280 nan 0.000 0.423 73 K N 0.666 121.129 120.400 0.105 0.000 2.267 73 K HA 0.306 4.462 4.320 -0.273 0.000 0.236 73 K C 0.538 177.212 176.600 0.122 0.000 1.030 73 K CA -0.896 55.441 56.287 0.084 0.000 0.930 73 K CB 1.267 33.783 32.500 0.026 0.000 1.182 73 K HN 0.098 nan 8.250 nan 0.000 0.474 74 D N 0.407 120.811 120.400 0.008 0.000 2.388 74 D HA 0.057 4.533 4.640 -0.273 0.000 0.254 74 D C -0.382 175.667 176.300 -0.418 0.000 1.111 74 D CA -0.195 53.775 54.000 -0.051 0.000 0.993 74 D CB 0.802 41.593 40.800 -0.016 0.000 1.118 74 D HN 0.408 nan 8.370 nan 0.000 0.502 75 H N -0.918 117.823 119.070 -0.549 0.000 3.004 75 H HA 0.369 4.748 4.556 -0.296 0.000 0.316 75 H C 0.137 175.308 175.328 -0.262 0.000 1.014 75 H CA 0.685 56.362 56.048 -0.619 0.000 1.454 75 H CB 0.308 29.930 29.762 -0.233 0.000 1.472 75 H HN 0.429 nan 8.280 nan 0.000 0.571 76 G N 3.243 111.608 108.800 -0.726 0.000 2.911 76 G HA2 0.106 3.902 3.960 -0.273 0.000 0.299 76 G HA3 0.106 3.902 3.960 -0.273 0.000 0.299 76 G C -1.408 173.323 174.900 -0.282 0.000 1.283 76 G CA -0.688 44.199 45.100 -0.355 0.000 0.805 76 G HN 0.721 nan 8.290 nan 0.000 0.548 77 H N 1.206 120.181 119.070 -0.159 0.000 2.487 77 H HA 0.333 4.728 4.556 -0.268 0.000 0.333 77 H C -1.438 173.804 175.328 -0.143 0.000 1.114 77 H CA -1.732 54.221 56.048 -0.158 0.000 1.310 77 H CB 2.498 32.051 29.762 -0.348 0.000 1.462 77 H HN 0.085 nan 8.280 nan 0.000 0.516 78 P HA -0.147 nan 4.420 nan 0.000 0.220 78 P C 0.634 177.937 177.300 0.005 0.000 1.144 78 P CA 1.022 64.018 63.100 -0.174 0.000 0.800 78 P CB 0.470 32.062 31.700 -0.180 0.000 0.772 79 N N -0.388 118.446 118.700 0.224 0.000 2.467 79 N HA -0.021 4.555 4.740 -0.273 0.000 0.184 79 N C 0.207 175.747 175.510 0.051 0.000 1.106 79 N CA 0.615 53.745 53.050 0.133 0.000 0.892 79 N CB -0.364 38.186 38.487 0.105 0.000 0.969 79 N HN 0.210 nan 8.380 nan 0.000 0.454 80 D N -0.346 120.081 120.400 0.044 0.000 2.341 80 D HA 0.045 4.521 4.640 -0.273 0.000 0.245 80 D C 1.556 177.846 176.300 -0.016 0.000 1.106 80 D CA -0.252 53.744 54.000 -0.005 0.000 0.905 80 D CB 1.797 42.585 40.800 -0.021 0.000 1.202 80 D HN -0.253 nan 8.370 nan 0.000 0.426 81 V N 1.608 121.513 119.914 -0.016 0.000 2.358 81 V HA -0.158 3.798 4.120 -0.273 0.000 0.246 81 V C 1.229 177.308 176.094 -0.025 0.000 1.047 81 V CA 1.093 63.385 62.300 -0.013 0.000 1.035 81 V CB -0.457 31.361 31.823 -0.007 0.000 0.658 81 V HN 0.592 nan 8.190 nan 0.000 0.452 82 N N 1.607 120.286 118.700 -0.035 0.000 2.663 82 N HA 0.234 4.810 4.740 -0.273 0.000 0.250 82 N C -0.176 175.273 175.510 -0.102 0.000 1.129 82 N CA -0.228 52.793 53.050 -0.049 0.000 0.995 82 N CB 0.077 38.543 38.487 -0.035 0.000 1.324 82 N HN 0.573 nan 8.380 nan 0.000 0.512 83 R N 1.094 121.520 120.500 -0.124 0.000 2.764 83 R HA 0.332 4.508 4.340 -0.273 0.000 0.270 83 R C -1.102 175.098 176.300 -0.167 0.000 1.014 83 R CA -0.856 55.108 56.100 -0.228 0.000 0.904 83 R CB 0.923 31.112 30.300 -0.185 0.000 1.236 83 R HN 0.314 nan 8.270 nan 0.000 0.466 84 H N -0.120 118.877 119.070 -0.122 0.000 2.707 84 H HA 0.060 4.530 4.556 -0.143 0.000 0.359 84 H C 1.113 176.322 175.328 -0.200 0.000 1.113 84 H CA -0.586 55.371 56.048 -0.151 0.000 1.422 84 H CB 1.506 31.228 29.762 -0.067 0.000 1.443 84 H HN 0.280 nan 8.280 nan 0.000 0.591 85 V N 2.780 122.577 119.914 -0.196 0.000 2.380 85 V HA -0.240 3.716 4.120 -0.273 0.000 0.251 85 V C 2.186 178.246 176.094 -0.056 0.000 1.063 85 V CA 2.355 64.499 62.300 -0.261 0.000 1.055 85 V CB -0.613 30.852 31.823 -0.597 0.000 0.657 85 V HN 1.067 nan 8.190 nan 0.000 0.455 86 G N -0.869 107.941 108.800 0.016 0.000 3.181 86 G HA2 -0.004 3.792 3.960 -0.273 0.000 0.219 86 G HA3 -0.004 3.792 3.960 -0.273 0.000 0.219 86 G C -0.019 174.886 174.900 0.009 0.000 1.182 86 G CA -0.204 44.942 45.100 0.077 0.000 0.791 86 G HN 0.422 nan 8.290 nan 0.000 0.537 87 D N 0.848 121.239 120.400 -0.016 0.000 2.352 87 D HA 0.221 4.697 4.640 -0.273 0.000 0.245 87 D C 1.107 177.414 176.300 0.011 0.000 1.224 87 D CA -0.027 53.942 54.000 -0.051 0.000 0.879 87 D CB 1.462 42.160 40.800 -0.170 0.000 1.057 87 D HN 0.109 nan 8.370 nan 0.000 0.491 88 L N 1.420 122.708 121.223 0.107 0.000 2.728 88 L HA 0.275 4.451 4.340 -0.273 0.000 0.238 88 L C 1.454 178.425 176.870 0.168 0.000 1.143 88 L CA -0.197 54.720 54.840 0.128 0.000 0.937 88 L CB -0.095 42.070 42.059 0.176 0.000 1.225 88 L HN 0.572 nan 8.230 nan 0.000 0.507 89 G N 1.065 109.992 108.800 0.210 0.000 2.496 89 G HA2 -0.253 3.543 3.960 -0.273 0.000 0.243 89 G HA3 -0.253 3.543 3.960 -0.273 0.000 0.243 89 G C -0.522 174.585 174.900 0.344 0.000 1.176 89 G CA -0.326 44.942 45.100 0.279 0.000 0.940 89 G HN 0.367 nan 8.290 nan 0.000 0.573 90 N N -0.629 118.257 118.700 0.311 0.000 2.335 90 N HA 0.638 5.214 4.740 -0.273 0.000 0.304 90 N C 0.021 175.642 175.510 0.184 0.000 1.135 90 N CA -0.220 52.975 53.050 0.242 0.000 0.817 90 N CB 2.651 41.248 38.487 0.183 0.000 1.294 90 N HN 1.029 nan 8.380 nan 0.000 0.497 91 V N -1.087 118.911 119.914 0.141 0.000 2.834 91 V HA 0.704 4.660 4.120 -0.273 0.000 0.313 91 V C -0.303 175.859 176.094 0.114 0.000 1.060 91 V CA -0.633 61.666 62.300 -0.001 0.000 0.989 91 V CB 1.526 33.186 31.823 -0.271 0.000 1.041 91 V HN 0.270 nan 8.190 nan 0.000 0.459 92 V N 2.852 122.759 119.914 -0.011 0.000 2.448 92 V HA 0.501 4.457 4.120 -0.273 0.000 0.295 92 V C -0.654 175.419 176.094 -0.036 0.000 1.025 92 V CA -0.174 62.166 62.300 0.066 0.000 0.859 92 V CB 1.221 33.050 31.823 0.011 0.000 0.988 92 V HN 0.771 nan 8.190 nan 0.000 0.431 93 F N 3.937 123.928 119.950 0.068 0.000 2.420 93 F HA 0.443 4.804 4.527 -0.276 0.000 0.342 93 F C 0.703 176.525 175.800 0.037 0.000 1.113 93 F CA -0.640 57.371 58.000 0.017 0.000 1.059 93 F CB 1.385 40.393 39.000 0.013 0.000 1.128 93 F HN 0.695 nan 8.300 nan 0.000 0.475 94 D N 1.719 122.217 120.400 0.163 0.000 2.478 94 D HA 0.015 4.492 4.640 -0.273 0.000 0.274 94 D C 1.002 177.417 176.300 0.191 0.000 1.234 94 D CA -0.370 53.720 54.000 0.149 0.000 1.069 94 D CB 0.331 41.211 40.800 0.133 0.000 1.113 94 D HN 0.531 nan 8.370 nan 0.000 0.571 95 E N -0.409 119.889 120.200 0.163 0.000 2.347 95 E HA -0.136 4.050 4.350 -0.273 0.000 0.196 95 E C 0.107 176.862 176.600 0.259 0.000 1.008 95 E CA 0.496 57.003 56.400 0.178 0.000 0.852 95 E CB -0.651 29.122 29.700 0.120 0.000 0.783 95 E HN 0.389 nan 8.360 nan 0.000 0.505 96 N N 1.281 120.126 118.700 0.243 0.000 2.295 96 N HA 0.000 4.576 4.740 -0.273 0.000 0.221 96 N C -0.530 175.187 175.510 0.345 0.000 1.129 96 N CA 0.006 53.188 53.050 0.219 0.000 0.836 96 N CB -0.430 38.128 38.487 0.119 0.000 1.040 96 N HN 0.363 nan 8.380 nan 0.000 0.494 97 H N -0.848 118.342 119.070 0.200 0.000 2.713 97 H HA -0.264 4.128 4.556 -0.273 0.000 0.311 97 H C -0.910 174.672 175.328 0.424 0.000 1.175 97 H CA 0.488 56.703 56.048 0.278 0.000 1.143 97 H CB -1.701 28.146 29.762 0.141 0.000 1.434 97 H HN 0.393 nan 8.280 nan 0.000 0.418 98 Y N 0.514 120.976 120.300 0.271 0.000 2.446 98 Y HA 0.484 4.872 4.550 -0.270 0.000 0.345 98 Y C -0.810 174.933 175.900 -0.263 0.000 0.984 98 Y CA -0.896 57.229 58.100 0.041 0.000 1.058 98 Y CB 2.153 40.616 38.460 0.006 0.000 1.220 98 Y HN 0.112 nan 8.280 nan 0.000 0.455 99 S N 6.380 121.275 115.700 -1.342 0.000 2.552 99 S HA 0.519 4.826 4.470 -0.273 0.000 0.314 99 S C -1.164 172.644 174.600 -1.319 0.000 1.099 99 S CA -0.822 56.560 58.200 -1.364 0.000 1.070 99 S CB 0.524 62.624 63.200 -1.834 0.000 0.998 99 S HN 0.851 nan 8.310 nan 0.000 0.474 100 R N 4.424 124.408 120.500 -0.860 0.000 2.312 100 R HA 0.601 4.777 4.340 -0.273 0.000 0.311 100 R C -1.053 175.025 176.300 -0.369 0.000 1.004 100 R CA -0.457 55.335 56.100 -0.513 0.000 0.902 100 R CB 0.585 30.773 30.300 -0.187 0.000 1.073 100 R HN 0.650 nan 8.270 nan 0.000 0.457 101 I N 2.998 123.375 120.570 -0.322 0.000 2.404 101 I HA 0.250 4.256 4.170 -0.273 0.000 0.293 101 I C -0.568 175.455 176.117 -0.157 0.000 0.992 101 I CA -0.305 60.843 61.300 -0.253 0.000 1.149 101 I CB 1.893 39.696 38.000 -0.328 0.000 1.315 101 I HN 0.515 nan 8.210 nan 0.000 0.446 102 D N 7.164 127.520 120.400 -0.074 0.000 2.337 102 D HA 0.424 4.900 4.640 -0.273 0.000 0.238 102 D C -1.553 174.804 176.300 0.095 0.000 1.331 102 D CA -0.286 53.728 54.000 0.023 0.000 0.967 102 D CB 1.208 42.044 40.800 0.061 0.000 1.382 102 D HN 0.348 nan 8.370 nan 0.000 0.549 103 L N -0.089 121.211 121.223 0.127 0.000 2.359 103 L HA 0.853 5.029 4.340 -0.273 0.000 0.256 103 L C -1.334 175.661 176.870 0.208 0.000 1.026 103 L CA -1.001 53.919 54.840 0.133 0.000 0.828 103 L CB 1.746 43.856 42.059 0.086 0.000 1.406 103 L HN -0.099 nan 8.230 nan 0.000 0.413 104 V N 0.585 120.574 119.914 0.125 0.000 2.487 104 V HA 0.615 4.571 4.120 -0.273 0.000 0.298 104 V C -1.186 174.966 176.094 0.097 0.000 1.028 104 V CA -0.106 62.262 62.300 0.113 0.000 0.860 104 V CB 1.365 33.202 31.823 0.023 0.000 0.991 104 V HN 0.926 nan 8.190 nan 0.000 0.427 105 D N 1.979 122.451 120.400 0.120 0.000 2.457 105 D HA 0.542 5.018 4.640 -0.273 0.000 0.240 105 D C -0.088 176.273 176.300 0.102 0.000 1.041 105 D CA -0.472 53.592 54.000 0.106 0.000 0.861 105 D CB 2.229 43.105 40.800 0.126 0.000 1.394 105 D HN 0.657 nan 8.370 nan 0.000 0.473 106 D N 1.938 122.389 120.400 0.085 0.000 2.469 106 D HA 0.009 4.485 4.640 -0.273 0.000 0.213 106 D C 0.830 177.197 176.300 0.112 0.000 1.135 106 D CA 0.008 54.060 54.000 0.087 0.000 0.834 106 D CB 0.513 41.351 40.800 0.063 0.000 1.009 106 D HN 0.157 nan 8.370 nan 0.000 0.507 107 Q N 0.797 120.663 119.800 0.110 0.000 2.287 107 Q HA 0.291 4.468 4.340 -0.273 0.000 0.201 107 Q C 1.216 177.318 176.000 0.171 0.000 0.946 107 Q CA 0.306 56.189 55.803 0.132 0.000 0.868 107 Q CB 0.269 29.012 28.738 0.008 0.000 0.967 107 Q HN 0.582 nan 8.270 nan 0.000 0.516 108 I N -1.227 119.418 120.570 0.126 0.000 2.696 108 I HA 0.390 4.396 4.170 -0.273 0.000 0.284 108 I C 0.336 176.553 176.117 0.166 0.000 1.129 108 I CA -0.287 61.099 61.300 0.143 0.000 1.410 108 I CB 1.177 39.252 38.000 0.125 0.000 1.399 108 I HN -0.147 nan 8.210 nan 0.000 0.579 109 S N 3.846 119.641 115.700 0.159 0.000 2.661 109 S HA 0.562 4.868 4.470 -0.273 0.000 0.285 109 S C 0.271 174.902 174.600 0.051 0.000 1.138 109 S CA -0.947 57.324 58.200 0.117 0.000 0.855 109 S CB 1.762 65.040 63.200 0.131 0.000 1.136 109 S HN 0.742 nan 8.310 nan 0.000 0.484 110 L N 1.989 123.234 121.223 0.036 0.000 2.592 110 L HA 0.292 4.468 4.340 -0.273 0.000 0.227 110 L C 0.437 177.306 176.870 -0.001 0.000 1.127 110 L CA 0.111 54.950 54.840 -0.003 0.000 0.884 110 L CB -0.177 41.892 42.059 0.016 0.000 1.065 110 L HN 0.731 nan 8.230 nan 0.000 0.457 111 S N -2.044 113.669 115.700 0.023 0.000 2.643 111 S HA 0.785 5.091 4.470 -0.273 0.000 0.270 111 S C -0.060 174.565 174.600 0.041 0.000 1.166 111 S CA -0.202 58.011 58.200 0.021 0.000 0.815 111 S CB 2.100 65.309 63.200 0.015 0.000 1.139 111 S HN 0.281 nan 8.310 nan 0.000 0.472 112 G N 1.234 110.055 108.800 0.035 0.000 2.642 112 G HA2 -0.103 3.693 3.960 -0.273 0.000 0.231 112 G HA3 -0.103 3.693 3.960 -0.273 0.000 0.231 112 G C -2.141 172.811 174.900 0.087 0.000 1.338 112 G CA -0.023 45.102 45.100 0.041 0.000 0.883 112 G HN 0.790 nan 8.290 nan 0.000 0.570 113 P HA 0.081 nan 4.420 nan 0.000 0.223 113 P C 0.973 178.501 177.300 0.381 0.000 1.151 113 P CA 1.449 64.654 63.100 0.175 0.000 0.787 113 P CB -0.069 31.692 31.700 0.101 0.000 0.788 114 H N -1.277 117.881 119.070 0.147 0.000 2.520 114 H HA 0.277 4.694 4.556 -0.231 0.000 0.284 114 H C 0.948 176.419 175.328 0.239 0.000 1.037 114 H CA -0.706 55.473 56.048 0.219 0.000 1.168 114 H CB 0.315 30.140 29.762 0.106 0.000 1.497 114 H HN 0.080 nan 8.280 nan 0.000 0.547 115 G N 1.393 110.340 108.800 0.245 0.000 2.398 115 G HA2 0.186 3.982 3.960 -0.273 0.000 0.246 115 G HA3 0.186 3.982 3.960 -0.273 0.000 0.246 115 G C 0.989 175.821 174.900 -0.114 0.000 1.289 115 G CA -0.317 44.818 45.100 0.059 0.000 0.869 115 G HN 0.515 nan 8.290 nan 0.000 0.543 116 I N 0.146 120.601 120.570 -0.192 0.000 4.082 116 I HA 0.407 4.413 4.170 -0.273 0.000 0.337 116 I C 0.418 176.334 176.117 -0.336 0.000 1.352 116 I CA -0.490 60.594 61.300 -0.359 0.000 1.097 116 I CB 0.153 37.933 38.000 -0.366 0.000 1.048 116 I HN 0.168 nan 8.210 nan 0.000 0.393 117 I N 3.570 123.998 120.570 -0.236 0.000 2.618 117 I HA 0.221 4.228 4.170 -0.273 0.000 0.284 117 I C 1.483 177.497 176.117 -0.171 0.000 1.146 117 I CA 1.494 62.684 61.300 -0.184 0.000 1.425 117 I CB 0.670 38.601 38.000 -0.115 0.000 1.383 117 I HN 0.540 nan 8.210 nan 0.000 0.562 118 G N 4.952 113.664 108.800 -0.147 0.000 2.195 118 G HA2 -0.213 3.583 3.960 -0.273 0.000 0.246 118 G HA3 -0.213 3.583 3.960 -0.273 0.000 0.246 118 G C 0.482 175.294 174.900 -0.147 0.000 0.984 118 G CA -0.390 44.635 45.100 -0.125 0.000 0.633 118 G HN 0.557 nan 8.290 nan 0.000 0.525 119 R N 0.214 120.592 120.500 -0.205 0.000 2.602 119 R HA 0.804 4.980 4.340 -0.273 0.000 0.237 119 R C 0.138 176.354 176.300 -0.140 0.000 1.219 119 R CA -0.038 55.934 56.100 -0.213 0.000 1.121 119 R CB 1.005 31.081 30.300 -0.375 0.000 1.408 119 R HN 0.554 nan 8.270 nan 0.000 0.559 120 A N 0.668 123.433 122.820 -0.090 0.000 2.350 120 A HA 0.500 4.656 4.320 -0.273 0.000 0.324 120 A C -0.663 176.896 177.584 -0.041 0.000 1.118 120 A CA -0.629 51.376 52.037 -0.053 0.000 0.783 120 A CB 1.495 20.471 19.000 -0.040 0.000 1.236 120 A HN 0.340 nan 8.150 nan 0.000 0.457 121 V N 2.225 122.118 119.914 -0.034 0.000 2.509 121 V HA 0.454 4.410 4.120 -0.273 0.000 0.284 121 V C -0.369 175.672 176.094 -0.088 0.000 1.047 121 V CA -0.101 62.160 62.300 -0.065 0.000 0.952 121 V CB 1.451 33.317 31.823 0.072 0.000 0.988 121 V HN 0.642 nan 8.190 nan 0.000 0.469 122 V N 6.165 125.977 119.914 -0.170 0.000 2.531 122 V HA 0.440 4.396 4.120 -0.273 0.000 0.301 122 V C -0.552 175.399 176.094 -0.237 0.000 1.034 122 V CA -0.712 61.410 62.300 -0.295 0.000 0.865 122 V CB 1.773 33.181 31.823 -0.691 0.000 0.995 122 V HN 0.655 nan 8.190 nan 0.000 0.424 123 L N 5.197 126.342 121.223 -0.131 0.000 2.289 123 L HA 0.610 4.786 4.340 -0.273 0.000 0.285 123 L C -0.162 176.592 176.870 -0.193 0.000 1.049 123 L CA 0.395 55.244 54.840 0.016 0.000 0.804 123 L CB 0.746 42.850 42.059 0.075 0.000 1.195 123 L HN 0.632 nan 8.230 nan 0.000 0.428 124 H N 3.079 122.197 119.070 0.078 0.000 2.615 124 H HA 0.218 4.604 4.556 -0.284 0.000 0.346 124 H C 0.159 175.568 175.328 0.136 0.000 1.200 124 H CA -0.033 56.065 56.048 0.084 0.000 1.264 124 H CB 1.665 31.480 29.762 0.088 0.000 1.699 124 H HN 0.772 nan 8.280 nan 0.000 0.567 125 E N 1.157 121.505 120.200 0.247 0.000 2.208 125 E HA -0.057 4.129 4.350 -0.273 0.000 0.193 125 E C -0.188 176.573 176.600 0.268 0.000 0.988 125 E CA 0.789 57.309 56.400 0.199 0.000 0.828 125 E CB 0.409 30.175 29.700 0.110 0.000 0.763 125 E HN 0.570 nan 8.360 nan 0.000 0.478 126 K N -0.898 119.610 120.400 0.179 0.000 2.367 126 K HA 0.667 4.823 4.320 -0.273 0.000 0.272 126 K C -1.117 175.453 176.600 -0.050 0.000 1.046 126 K CA -0.658 55.624 56.287 -0.008 0.000 0.895 126 K CB 1.030 33.496 32.500 -0.056 0.000 1.512 126 K HN -0.028 nan 8.250 nan 0.000 0.433 127 A N 1.018 123.739 122.820 -0.165 0.000 2.425 127 A HA 0.147 4.303 4.320 -0.273 0.000 0.249 127 A C -0.458 177.041 177.584 -0.141 0.000 1.084 127 A CA -0.049 51.892 52.037 -0.160 0.000 0.781 127 A CB 0.101 18.983 19.000 -0.197 0.000 1.019 127 A HN 0.674 nan 8.150 nan 0.000 0.490 128 D N 0.896 121.211 120.400 -0.140 0.000 2.351 128 D HA 0.174 4.650 4.640 -0.273 0.000 0.251 128 D C 0.159 176.162 176.300 -0.495 0.000 1.137 128 D CA -0.077 53.822 54.000 -0.168 0.000 0.879 128 D CB 1.108 41.930 40.800 0.037 0.000 1.181 128 D HN 0.533 nan 8.370 nan 0.000 0.448 129 D N 2.085 122.297 120.400 -0.314 0.000 2.363 129 D HA -0.063 4.413 4.640 -0.273 0.000 0.214 129 D C 0.042 176.305 176.300 -0.061 0.000 1.093 129 D CA -0.242 53.598 54.000 -0.266 0.000 0.837 129 D CB -0.507 40.233 40.800 -0.100 0.000 0.948 129 D HN 0.418 nan 8.370 nan 0.000 0.507 130 Y N -0.514 119.904 120.300 0.198 0.000 4.729 130 Y HA -0.111 4.270 4.550 -0.280 0.000 0.239 130 Y C 1.682 177.644 175.900 0.103 0.000 1.043 130 Y CA 0.450 58.626 58.100 0.127 0.000 2.045 130 Y CB -2.007 36.545 38.460 0.153 0.000 1.599 130 Y HN 0.378 nan 8.280 nan 0.000 0.655 131 G N -0.291 108.695 108.800 0.309 0.000 2.136 131 G HA2 -0.342 3.454 3.960 -0.273 0.000 0.242 131 G HA3 -0.342 3.454 3.960 -0.273 0.000 0.242 131 G C 0.577 175.556 174.900 0.132 0.000 0.989 131 G CA 0.388 45.616 45.100 0.212 0.000 0.682 131 G HN 0.513 nan 8.290 nan 0.000 0.522 132 K N 0.380 120.863 120.400 0.138 0.000 2.618 132 K HA 0.369 4.525 4.320 -0.273 0.000 0.207 132 K C 0.796 177.445 176.600 0.082 0.000 1.058 132 K CA 0.474 56.825 56.287 0.105 0.000 1.086 132 K CB 0.789 33.366 32.500 0.129 0.000 0.827 132 K HN 0.499 nan 8.250 nan 0.000 0.481 133 S N -0.428 115.319 115.700 0.078 0.000 2.726 133 S HA 0.136 4.442 4.470 -0.273 0.000 0.308 133 S C 0.817 175.462 174.600 0.075 0.000 1.115 133 S CA -0.755 57.488 58.200 0.072 0.000 0.965 133 S CB 1.446 64.690 63.200 0.074 0.000 1.145 133 S HN 0.249 nan 8.310 nan 0.000 0.532 134 D N -0.285 120.156 120.400 0.067 0.000 2.312 134 D HA -0.177 4.299 4.640 -0.273 0.000 0.211 134 D C 0.540 176.877 176.300 0.062 0.000 0.964 134 D CA 0.497 54.528 54.000 0.051 0.000 0.877 134 D CB -0.809 40.009 40.800 0.031 0.000 0.924 134 D HN 0.797 nan 8.370 nan 0.000 0.515 135 H N 1.549 120.619 119.070 0.001 0.000 3.064 135 H HA 0.019 4.411 4.556 -0.275 0.000 0.329 135 H C -1.438 173.886 175.328 -0.007 0.000 1.020 135 H CA -0.607 55.438 56.048 -0.005 0.000 1.402 135 H CB 1.104 30.860 29.762 -0.010 0.000 1.379 135 H HN -0.187 nan 8.280 nan 0.000 0.594 136 P HA -0.210 nan 4.420 nan 0.000 0.216 136 P C 0.811 178.130 177.300 0.032 0.000 1.154 136 P CA 1.595 64.615 63.100 -0.133 0.000 0.865 136 P CB 0.281 31.840 31.700 -0.236 0.000 0.789 137 D N -1.584 118.947 120.400 0.217 0.000 2.317 137 D HA -0.057 4.419 4.640 -0.273 0.000 0.211 137 D C 1.999 178.345 176.300 0.078 0.000 0.966 137 D CA 0.611 54.702 54.000 0.152 0.000 0.876 137 D CB -0.401 40.497 40.800 0.163 0.000 0.927 137 D HN 0.062 nan 8.370 nan 0.000 0.519 138 S N 0.650 116.430 115.700 0.133 0.000 2.390 138 S HA -0.254 4.052 4.470 -0.273 0.000 0.234 138 S C 1.831 176.463 174.600 0.054 0.000 1.063 138 S CA 1.304 59.544 58.200 0.068 0.000 1.108 138 S CB 0.010 63.269 63.200 0.099 0.000 0.975 138 S HN 0.240 nan 8.310 nan 0.000 0.442 139 R N -0.115 120.419 120.500 0.056 0.000 2.276 139 R HA 0.112 4.288 4.340 -0.273 0.000 0.203 139 R C 2.120 178.463 176.300 0.072 0.000 1.017 139 R CA 0.755 56.897 56.100 0.070 0.000 1.010 139 R CB 0.023 30.353 30.300 0.051 0.000 0.900 139 R HN 0.443 nan 8.270 nan 0.000 0.469 140 K N -1.213 119.188 120.400 0.001 0.000 2.240 140 K HA 0.021 4.177 4.320 -0.273 0.000 0.202 140 K C 1.691 178.140 176.600 -0.250 0.000 1.053 140 K CA 1.389 57.662 56.287 -0.024 0.000 0.973 140 K CB 0.513 32.978 32.500 -0.058 0.000 0.924 140 K HN 0.099 nan 8.250 nan 0.000 0.477 141 T N -3.716 110.581 114.554 -0.429 0.000 2.975 141 T HA 0.208 4.395 4.350 -0.273 0.000 0.261 141 T C 1.248 175.520 174.700 -0.713 0.000 0.984 141 T CA 0.454 62.174 62.100 -0.632 0.000 0.911 141 T CB 0.974 69.632 68.868 -0.349 0.000 1.127 141 T HN 0.273 nan 8.240 nan 0.000 0.514 142 G N 2.928 111.366 108.800 -0.604 0.000 2.153 142 G HA2 -0.382 3.414 3.960 -0.273 0.000 0.252 142 G HA3 -0.382 3.414 3.960 -0.273 0.000 0.252 142 G C 0.253 175.046 174.900 -0.178 0.000 0.994 142 G CA 0.516 45.474 45.100 -0.238 0.000 0.698 142 G HN 1.065 nan 8.290 nan 0.000 0.521 143 N N -1.691 116.890 118.700 -0.199 0.000 2.714 143 N HA -0.227 4.349 4.740 -0.273 0.000 0.252 143 N C 1.297 176.689 175.510 -0.197 0.000 1.014 143 N CA 0.927 53.826 53.050 -0.253 0.000 0.735 143 N CB -1.033 37.135 38.487 -0.531 0.000 0.924 143 N HN 1.512 nan 8.380 nan 0.000 0.540 144 A N 0.417 123.154 122.820 -0.138 0.000 2.238 144 A HA 0.450 4.606 4.320 -0.273 0.000 0.208 144 A C 1.437 179.025 177.584 0.007 0.000 1.177 144 A CA 1.542 53.532 52.037 -0.077 0.000 0.804 144 A CB -0.177 18.772 19.000 -0.084 0.000 0.823 144 A HN 1.322 nan 8.150 nan 0.000 0.482 145 G N -1.513 107.289 108.800 0.003 0.000 2.632 145 G HA2 0.215 4.011 3.960 -0.273 0.000 0.224 145 G HA3 0.215 4.011 3.960 -0.273 0.000 0.224 145 G C 0.540 175.545 174.900 0.174 0.000 1.341 145 G CA -0.300 44.839 45.100 0.066 0.000 0.880 145 G HN 1.410 nan 8.290 nan 0.000 0.566 146 G N -0.728 108.160 108.800 0.147 0.000 2.684 146 G HA2 0.506 4.302 3.960 -0.273 0.000 0.255 146 G HA3 0.506 4.302 3.960 -0.273 0.000 0.255 146 G C 0.208 175.207 174.900 0.165 0.000 1.219 146 G CA -0.118 45.069 45.100 0.144 0.000 0.901 146 G HN 0.727 nan 8.290 nan 0.000 0.548 147 R N -0.191 120.344 120.500 0.059 0.000 2.207 147 R HA 0.279 4.455 4.340 -0.273 0.000 0.334 147 R C 1.182 177.434 176.300 -0.081 0.000 1.013 147 R CA -0.496 55.550 56.100 -0.090 0.000 0.858 147 R CB 1.606 31.831 30.300 -0.125 0.000 1.094 147 R HN 0.379 nan 8.270 nan 0.000 0.457 148 V N -0.229 119.626 119.914 -0.099 0.000 3.174 148 V HA 0.438 4.394 4.120 -0.273 0.000 0.254 148 V C 0.570 176.612 176.094 -0.087 0.000 1.120 148 V CA 0.764 63.014 62.300 -0.082 0.000 1.114 148 V CB 0.091 31.857 31.823 -0.095 0.000 0.756 148 V HN 0.648 nan 8.190 nan 0.000 0.467 149 A N -0.464 122.295 122.820 -0.102 0.000 2.594 149 A HA 0.770 4.926 4.320 -0.273 0.000 0.296 149 A C -0.735 176.798 177.584 -0.084 0.000 1.061 149 A CA -0.023 51.971 52.037 -0.072 0.000 0.689 149 A CB 1.165 20.139 19.000 -0.042 0.000 1.280 149 A HN 1.384 nan 8.150 nan 0.000 0.406 150 c N -0.475 118.087 118.600 -0.063 0.000 3.173 150 c HA 1.058 5.464 4.570 -0.273 0.000 0.310 150 c C 0.134 174.212 174.090 -0.021 0.000 1.306 150 c CA -0.121 56.169 56.329 -0.064 0.000 1.426 150 c CB 1.223 43.661 42.510 -0.121 0.000 1.800 150 c HN 2.303 nan 8.230 nan 0.000 0.470 151 G N 0.409 109.208 108.800 -0.003 0.000 2.733 151 G HA2 0.613 4.409 3.960 -0.273 0.000 0.297 151 G HA3 0.613 4.409 3.960 -0.273 0.000 0.297 151 G C -1.309 173.594 174.900 0.005 0.000 1.422 151 G CA -0.510 44.596 45.100 0.011 0.000 0.942 151 G HN 1.111 nan 8.290 nan 0.000 0.510 152 V N 1.825 121.734 119.914 -0.007 0.000 2.715 152 V HA 0.224 4.180 4.120 -0.273 0.000 0.299 152 V C 0.591 176.673 176.094 -0.019 0.000 1.054 152 V CA -0.130 62.154 62.300 -0.027 0.000 1.077 152 V CB 1.302 33.108 31.823 -0.029 0.000 0.972 152 V HN 0.553 nan 8.190 nan 0.000 0.484 153 I N 3.975 124.508 120.570 -0.063 0.000 2.322 153 I HA 0.438 4.444 4.170 -0.273 0.000 0.292 153 I C 0.893 176.968 176.117 -0.069 0.000 1.060 153 I CA 0.495 61.747 61.300 -0.080 0.000 1.309 153 I CB 0.670 38.529 38.000 -0.236 0.000 1.415 153 I HN 0.751 nan 8.210 nan 0.000 0.492 154 G N 6.553 115.343 108.800 -0.017 0.000 2.454 154 G HA2 0.653 4.449 3.960 -0.273 0.000 0.329 154 G HA3 0.653 4.449 3.960 -0.273 0.000 0.329 154 G C -0.356 174.544 174.900 0.001 0.000 1.177 154 G CA -0.820 44.272 45.100 -0.014 0.000 0.951 154 G HN 0.449 nan 8.290 nan 0.000 0.485 155 I N 0.659 121.226 120.570 -0.004 0.000 2.683 155 I HA 0.047 4.054 4.170 -0.273 0.000 0.286 155 I C 0.327 176.456 176.117 0.020 0.000 1.175 155 I CA -0.056 61.248 61.300 0.006 0.000 1.429 155 I CB 0.881 38.881 38.000 -0.001 0.000 1.371 155 I HN 0.232 nan 8.210 nan 0.000 0.569 156 L N 0.000 121.242 121.223 0.032 0.000 2.949 156 L HA 0.000 4.176 4.340 -0.273 0.000 0.249 156 L CA 0.000 54.861 54.840 0.036 0.000 0.813 156 L CB 0.000 42.090 42.059 0.052 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502