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 3cng_1_D DATA FIRST_RESID 2 DATA SEQUENCE KFCSQCGGEV ILRIPEGDTL PRYICPKCHT IHYQNPKVIV GCIPEWENKV DATA SEQUENCE LLCKRAIAPY RGKWTLPAGF XENNETLVQG AARETLEEAN ARVEIRELYA DATA SEQUENCE VYSLPHISQV YXLFRAKLLD LDFFPGIESL EVRLFGEQEI PWNDIAFRVI DATA SEQUENCE HDPLKRYXEE RHHGQPAFHL GIINKP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.140 176.600 -0.766 0.000 0.988 2 K CA 0.000 55.984 56.287 -0.504 0.000 0.838 2 K CB 0.000 32.246 32.500 -0.424 0.000 1.064 3 F N 0.478 120.303 119.950 -0.207 0.000 2.588 3 F HA 0.390 4.915 4.527 -0.004 0.000 0.314 3 F C -0.024 175.623 175.800 -0.255 0.000 1.069 3 F CA -1.271 56.622 58.000 -0.179 0.000 0.931 3 F CB 1.352 40.280 39.000 -0.120 0.000 1.260 3 F HN -0.091 nan 8.300 nan 0.000 0.465 4 C N 2.156 121.433 119.300 -0.038 0.000 2.627 4 C HA 0.241 4.699 4.460 -0.004 0.000 0.404 4 C C 1.693 176.676 174.990 -0.011 0.000 1.340 4 C CA 0.165 59.098 59.018 -0.141 0.000 1.758 4 C CB -0.814 26.934 27.740 0.012 0.000 2.501 4 C HN 0.940 nan 8.230 nan 0.000 0.588 5 S N 3.891 119.590 115.700 -0.002 0.000 2.547 5 S HA -0.091 4.377 4.470 -0.004 0.000 0.235 5 S C 1.362 176.005 174.600 0.072 0.000 0.980 5 S CA 0.809 59.035 58.200 0.043 0.000 0.941 5 S CB -0.158 63.075 63.200 0.056 0.000 0.763 5 S HN 0.909 nan 8.310 nan 0.000 0.532 6 Q N 0.482 120.352 119.800 0.116 0.000 2.324 6 Q HA 0.186 4.524 4.340 -0.004 0.000 0.207 6 Q C 2.336 178.365 176.000 0.048 0.000 0.928 6 Q CA 1.395 57.247 55.803 0.082 0.000 0.890 6 Q CB 0.191 28.985 28.738 0.094 0.000 1.001 6 Q HN 0.855 nan 8.270 nan 0.000 0.517 7 C N -3.355 115.975 119.300 0.050 0.000 3.724 7 C HA 0.694 5.152 4.460 -0.004 0.000 0.327 7 C C 1.480 176.482 174.990 0.020 0.000 1.490 7 C CA 0.421 59.455 59.018 0.026 0.000 1.825 7 C CB 0.568 28.320 27.740 0.020 0.000 2.613 7 C HN 0.540 nan 8.230 nan 0.000 0.692 8 G N 0.892 109.712 108.800 0.033 0.000 2.176 8 G HA2 0.060 4.018 3.960 -0.004 0.000 0.253 8 G HA3 0.060 4.018 3.960 -0.004 0.000 0.253 8 G C 0.518 175.498 174.900 0.134 0.000 0.979 8 G CA 0.259 45.377 45.100 0.030 0.000 0.641 8 G HN 1.337 nan 8.290 nan 0.000 0.530 9 G N -0.112 108.757 108.800 0.115 0.000 2.544 9 G HA2 0.473 4.431 3.960 -0.004 0.000 0.242 9 G HA3 0.473 4.431 3.960 -0.004 0.000 0.242 9 G C 0.140 175.130 174.900 0.150 0.000 1.247 9 G CA -0.040 45.132 45.100 0.120 0.000 0.840 9 G HN 0.530 nan 8.290 nan 0.000 0.578 10 E N -0.766 119.474 120.200 0.068 0.000 2.414 10 E HA 0.234 4.582 4.350 -0.004 0.000 0.263 10 E C 0.597 177.104 176.600 -0.154 0.000 1.000 10 E CA -0.153 56.130 56.400 -0.196 0.000 0.914 10 E CB 1.144 30.728 29.700 -0.194 0.000 0.948 10 E HN 0.396 nan 8.360 nan 0.000 0.444 11 V N 1.298 121.080 119.914 -0.220 0.000 2.834 11 V HA 0.708 4.825 4.120 -0.004 0.000 0.313 11 V C 0.038 176.120 176.094 -0.019 0.000 1.060 11 V CA -0.833 61.409 62.300 -0.097 0.000 0.989 11 V CB 1.099 32.841 31.823 -0.135 0.000 1.041 11 V HN 0.628 nan 8.190 nan 0.000 0.459 12 I N 0.024 120.626 120.570 0.054 0.000 3.042 12 I HA 0.653 4.821 4.170 -0.004 0.000 0.310 12 I C -1.057 175.073 176.117 0.021 0.000 1.117 12 I CA -1.198 60.124 61.300 0.037 0.000 1.003 12 I CB 2.358 40.355 38.000 -0.004 0.000 1.228 12 I HN 0.547 nan 8.210 nan 0.000 0.443 13 L N 4.295 125.473 121.223 -0.074 0.000 2.257 13 L HA 0.567 4.905 4.340 -0.004 0.000 0.290 13 L C -0.249 176.551 176.870 -0.118 0.000 1.044 13 L CA -0.392 54.325 54.840 -0.206 0.000 0.810 13 L CB 0.572 42.454 42.059 -0.295 0.000 1.193 13 L HN 0.568 nan 8.230 nan 0.000 0.425 14 R N 3.974 124.412 120.500 -0.103 0.000 2.771 14 R HA 0.559 4.897 4.340 -0.004 0.000 0.274 14 R C -0.877 175.387 176.300 -0.060 0.000 0.987 14 R CA -0.854 55.209 56.100 -0.061 0.000 0.908 14 R CB 2.296 32.578 30.300 -0.030 0.000 1.213 14 R HN 0.497 nan 8.270 nan 0.000 0.468 15 I N 3.847 124.393 120.570 -0.039 0.000 2.301 15 I HA 0.208 4.376 4.170 -0.004 0.000 0.292 15 I C -1.774 174.337 176.117 -0.009 0.000 1.046 15 I CA -1.738 59.548 61.300 -0.024 0.000 1.282 15 I CB 0.961 38.950 38.000 -0.018 0.000 1.409 15 I HN 0.119 nan 8.210 nan 0.000 0.484 16 P HA 0.032 nan 4.420 nan 0.000 0.269 16 P C -0.353 176.956 177.300 0.016 0.000 1.215 16 P CA -0.377 62.731 63.100 0.014 0.000 0.780 16 P CB 0.509 32.229 31.700 0.033 0.000 0.898 17 E N 1.219 121.428 120.200 0.015 0.000 2.415 17 E HA 0.281 4.628 4.350 -0.004 0.000 0.263 17 E C 1.317 177.926 176.600 0.016 0.000 0.995 17 E CA 1.547 57.954 56.400 0.012 0.000 0.915 17 E CB -0.606 29.100 29.700 0.009 0.000 0.951 17 E HN 0.683 nan 8.360 nan 0.000 0.449 18 G N 3.615 112.422 108.800 0.012 0.000 2.199 18 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.254 18 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.254 18 G C -0.024 174.885 174.900 0.016 0.000 0.982 18 G CA 0.220 45.328 45.100 0.013 0.000 0.632 18 G HN 0.596 nan 8.290 nan 0.000 0.529 19 D N -0.853 119.558 120.400 0.019 0.000 2.387 19 D HA 0.638 5.276 4.640 -0.004 0.000 0.255 19 D C 1.692 177.999 176.300 0.012 0.000 1.081 19 D CA 0.459 54.472 54.000 0.021 0.000 0.994 19 D CB 1.264 42.083 40.800 0.030 0.000 1.127 19 D HN 0.212 nan 8.370 nan 0.000 0.513 20 T N -2.379 112.182 114.554 0.011 0.000 2.990 20 T HA 0.285 4.633 4.350 -0.004 0.000 0.249 20 T C 0.674 175.375 174.700 0.001 0.000 1.039 20 T CA 0.002 62.105 62.100 0.005 0.000 1.036 20 T CB 0.067 68.939 68.868 0.006 0.000 0.994 20 T HN 0.127 nan 8.240 nan 0.000 0.489 21 L N 1.820 123.045 121.223 0.004 0.000 2.342 21 L HA 0.572 4.909 4.340 -0.004 0.000 0.271 21 L C -2.651 174.207 176.870 -0.020 0.000 1.008 21 L CA -2.957 51.879 54.840 -0.006 0.000 0.818 21 L CB 1.931 43.992 42.059 0.003 0.000 1.296 21 L HN -0.125 nan 8.230 nan 0.000 0.427 22 P HA 0.120 nan 4.420 nan 0.000 0.266 22 P C -1.086 176.140 177.300 -0.123 0.000 1.195 22 P CA -0.071 62.968 63.100 -0.102 0.000 0.768 22 P CB 0.478 32.089 31.700 -0.149 0.000 0.838 23 R N 2.044 122.458 120.500 -0.143 0.000 2.807 23 R HA 0.373 4.711 4.340 -0.004 0.000 0.276 23 R C -0.526 175.637 176.300 -0.228 0.000 0.979 23 R CA -0.955 55.050 56.100 -0.159 0.000 0.928 23 R CB 0.661 30.886 30.300 -0.127 0.000 1.191 23 R HN 0.414 nan 8.270 nan 0.000 0.471 24 Y N 2.035 122.302 120.300 -0.054 0.000 2.544 24 Y HA 0.117 4.665 4.550 -0.003 0.000 0.330 24 Y C 0.950 176.840 175.900 -0.016 0.000 1.136 24 Y CA 0.060 58.130 58.100 -0.049 0.000 1.417 24 Y CB 0.092 38.512 38.460 -0.066 0.000 1.229 24 Y HN 0.432 nan 8.280 nan 0.000 0.532 25 I N 0.884 121.537 120.570 0.140 0.000 2.689 25 I HA 0.567 4.735 4.170 -0.004 0.000 0.299 25 I C -1.198 174.987 176.117 0.114 0.000 1.059 25 I CA -1.257 60.114 61.300 0.118 0.000 1.055 25 I CB 1.740 39.765 38.000 0.042 0.000 1.243 25 I HN 0.542 nan 8.210 nan 0.000 0.425 26 C N 7.059 126.436 119.300 0.128 0.000 2.223 26 C HA 0.621 5.079 4.460 -0.004 0.000 0.324 26 C C -1.485 173.483 174.990 -0.037 0.000 1.196 26 C CA -1.482 57.569 59.018 0.055 0.000 1.628 26 C CB 0.285 28.096 27.740 0.118 0.000 2.229 26 C HN 0.803 nan 8.230 nan 0.000 0.486 27 P HA -0.027 nan 4.420 nan 0.000 0.242 27 P C 1.192 178.258 177.300 -0.391 0.000 1.197 27 P CA 0.885 63.918 63.100 -0.112 0.000 0.765 27 P CB -0.013 31.683 31.700 -0.007 0.000 0.936 28 K N 0.199 120.420 120.400 -0.300 0.000 2.099 28 K HA -0.033 4.284 4.320 -0.004 0.000 0.203 28 K C 1.432 177.800 176.600 -0.387 0.000 1.047 28 K CA 1.523 57.645 56.287 -0.275 0.000 0.963 28 K CB -0.188 32.252 32.500 -0.099 0.000 0.759 28 K HN 0.237 nan 8.250 nan 0.000 0.451 29 C N -0.659 118.476 119.300 -0.276 0.000 2.906 29 C HA 0.402 4.860 4.460 -0.004 0.000 0.274 29 C C -0.208 174.723 174.990 -0.098 0.000 1.257 29 C CA -0.411 58.513 59.018 -0.157 0.000 1.695 29 C CB -1.578 26.143 27.740 -0.032 0.000 1.958 29 C HN 0.655 nan 8.230 nan 0.000 0.619 30 H N 1.948 121.037 119.070 0.031 0.000 2.819 30 H HA -0.115 4.439 4.556 -0.004 0.000 0.323 30 H C 0.213 175.541 175.328 0.001 0.000 1.243 30 H CA 1.048 57.106 56.048 0.017 0.000 1.163 30 H CB -1.927 27.842 29.762 0.012 0.000 1.493 30 H HN 0.840 nan 8.280 nan 0.000 0.434 31 T N -1.873 112.709 114.554 0.047 0.000 2.916 31 T HA 0.739 5.086 4.350 -0.004 0.000 0.292 31 T C 0.221 174.873 174.700 -0.081 0.000 1.055 31 T CA -1.114 60.963 62.100 -0.038 0.000 1.009 31 T CB 2.492 71.282 68.868 -0.130 0.000 1.118 31 T HN 0.243 nan 8.240 nan 0.000 0.497 32 I N 2.018 122.479 120.570 -0.182 0.000 2.385 32 I HA 0.326 4.493 4.170 -0.004 0.000 0.294 32 I C 0.225 176.033 176.117 -0.515 0.000 0.988 32 I CA -0.958 60.158 61.300 -0.307 0.000 1.265 32 I CB 0.949 38.676 38.000 -0.455 0.000 1.388 32 I HN 0.570 nan 8.210 nan 0.000 0.480 33 H N 6.189 125.072 119.070 -0.310 0.000 2.595 33 H HA 0.301 4.855 4.556 -0.004 0.000 0.313 33 H C -1.195 173.993 175.328 -0.233 0.000 1.023 33 H CA -0.480 55.461 56.048 -0.180 0.000 1.218 33 H CB 0.847 30.587 29.762 -0.037 0.000 1.403 33 H HN 0.408 nan 8.280 nan 0.000 0.477 34 Y N 1.440 121.816 120.300 0.126 0.000 2.310 34 Y HA 0.163 4.711 4.550 -0.004 0.000 0.326 34 Y C 0.871 176.836 175.900 0.108 0.000 1.151 34 Y CA -0.506 57.655 58.100 0.102 0.000 1.195 34 Y CB 1.119 39.611 38.460 0.053 0.000 1.210 34 Y HN 0.437 nan 8.280 nan 0.000 0.483 35 Q N 2.126 122.078 119.800 0.253 0.000 2.235 35 Q HA 0.454 4.792 4.340 -0.004 0.000 0.256 35 Q C -1.133 174.951 176.000 0.141 0.000 0.951 35 Q CA -0.967 54.938 55.803 0.170 0.000 0.890 35 Q CB 1.570 30.400 28.738 0.153 0.000 1.279 35 Q HN 0.678 nan 8.270 nan 0.000 0.444 36 N N 0.950 119.708 118.700 0.097 0.000 2.242 36 N HA 0.444 5.182 4.740 -0.004 0.000 0.292 36 N C -2.711 172.833 175.510 0.057 0.000 1.125 36 N CA -1.303 51.790 53.050 0.072 0.000 0.783 36 N CB 1.264 39.786 38.487 0.059 0.000 1.558 36 N HN 0.311 nan 8.380 nan 0.000 0.472 37 P HA 0.151 nan 4.420 nan 0.000 0.270 37 P C -1.015 176.325 177.300 0.068 0.000 1.223 37 P CA -0.034 63.103 63.100 0.061 0.000 0.785 37 P CB 0.619 32.356 31.700 0.061 0.000 0.923 38 K N 0.442 120.901 120.400 0.097 0.000 2.221 38 K HA 0.450 4.768 4.320 -0.004 0.000 0.258 38 K C -0.886 175.803 176.600 0.148 0.000 0.944 38 K CA -1.010 55.359 56.287 0.137 0.000 0.823 38 K CB 1.802 34.419 32.500 0.194 0.000 1.113 38 K HN 0.123 nan 8.250 nan 0.000 0.431 39 V N 4.587 124.575 119.914 0.124 0.000 2.498 39 V HA 0.286 4.404 4.120 -0.004 0.000 0.279 39 V C 0.270 176.363 176.094 -0.001 0.000 1.048 39 V CA -0.525 61.809 62.300 0.057 0.000 0.967 39 V CB 0.649 32.506 31.823 0.056 0.000 0.988 39 V HN 0.614 nan 8.190 nan 0.000 0.473 40 I N 4.935 125.358 120.570 -0.245 0.000 2.377 40 I HA 0.469 4.637 4.170 -0.004 0.000 0.293 40 I C -0.399 175.508 176.117 -0.351 0.000 0.987 40 I CA -0.586 60.409 61.300 -0.508 0.000 1.185 40 I CB 1.886 39.182 38.000 -1.172 0.000 1.341 40 I HN 0.355 nan 8.210 nan 0.000 0.455 41 V N 5.904 125.703 119.914 -0.191 0.000 2.555 41 V HA 0.938 5.056 4.120 -0.004 0.000 0.302 41 V C 0.052 176.140 176.094 -0.009 0.000 1.038 41 V CA 0.137 62.426 62.300 -0.018 0.000 0.887 41 V CB 1.592 33.455 31.823 0.067 0.000 0.991 41 V HN 0.968 nan 8.190 nan 0.000 0.434 42 G N 3.894 112.752 108.800 0.097 0.000 2.706 42 G HA2 0.741 4.699 3.960 -0.004 0.000 0.307 42 G HA3 0.741 4.699 3.960 -0.004 0.000 0.307 42 G C -0.875 174.136 174.900 0.184 0.000 1.307 42 G CA 0.015 45.172 45.100 0.095 0.000 0.790 42 G HN 1.571 nan 8.290 nan 0.000 0.503 43 C N -1.792 117.576 119.300 0.114 0.000 3.320 43 C HA 0.792 5.250 4.460 -0.004 0.000 0.335 43 C C -0.978 174.025 174.990 0.022 0.000 1.430 43 C CA -1.079 58.006 59.018 0.111 0.000 1.271 43 C CB 0.576 28.381 27.740 0.107 0.000 1.609 43 C HN 0.785 nan 8.230 nan 0.000 0.457 44 I N 1.945 122.495 120.570 -0.034 0.000 2.460 44 I HA 0.346 4.514 4.170 -0.004 0.000 0.277 44 I C -2.469 173.599 176.117 -0.082 0.000 1.057 44 I CA -1.645 59.580 61.300 -0.125 0.000 1.179 44 I CB 1.148 38.931 38.000 -0.361 0.000 1.329 44 I HN 0.434 nan 8.210 nan 0.000 0.478 45 P HA 0.191 nan 4.420 nan 0.000 0.276 45 P C -0.787 176.529 177.300 0.027 0.000 1.253 45 P CA -0.079 63.013 63.100 -0.013 0.000 0.766 45 P CB 0.505 32.173 31.700 -0.054 0.000 0.845 46 E N 2.426 122.669 120.200 0.071 0.000 2.191 46 E HA 0.409 4.757 4.350 -0.004 0.000 0.278 46 E C -1.106 175.616 176.600 0.202 0.000 0.972 46 E CA -0.556 55.913 56.400 0.115 0.000 0.804 46 E CB 1.769 31.522 29.700 0.088 0.000 1.110 46 E HN 0.497 nan 8.360 nan 0.000 0.394 47 W N 4.404 125.720 121.300 0.027 0.000 2.687 47 W HA 0.155 4.813 4.660 -0.004 0.000 0.328 47 W C -0.188 176.353 176.519 0.037 0.000 1.012 47 W CA -0.350 57.019 57.345 0.039 0.000 1.262 47 W CB 0.456 29.953 29.460 0.062 0.000 1.331 47 W HN 0.816 nan 8.180 nan 0.000 0.433 48 E N 1.462 121.486 120.200 -0.292 0.000 3.213 48 E HA -0.392 3.956 4.350 -0.004 0.000 0.374 48 E C 1.190 177.783 176.600 -0.012 0.000 1.500 48 E CA 2.137 58.445 56.400 -0.154 0.000 1.497 48 E CB -1.168 28.484 29.700 -0.079 0.000 1.692 48 E HN 0.612 nan 8.360 nan 0.000 0.494 49 N N 2.420 121.145 118.700 0.042 0.000 2.398 49 N HA 0.021 4.759 4.740 -0.004 0.000 0.188 49 N C -0.027 175.531 175.510 0.080 0.000 1.122 49 N CA 0.738 53.816 53.050 0.046 0.000 0.866 49 N CB 0.297 38.810 38.487 0.045 0.000 0.970 49 N HN 0.166 nan 8.380 nan 0.000 0.462 50 K N 0.663 121.139 120.400 0.127 0.000 2.221 50 K HA 0.500 4.818 4.320 -0.004 0.000 0.243 50 K C -0.467 176.219 176.600 0.142 0.000 0.968 50 K CA -0.974 55.397 56.287 0.139 0.000 0.846 50 K CB 2.946 35.542 32.500 0.160 0.000 1.141 50 K HN -0.053 nan 8.250 nan 0.000 0.434 51 V N -0.854 119.130 119.914 0.117 0.000 2.715 51 V HA 0.502 4.620 4.120 -0.004 0.000 0.310 51 V C -0.488 175.653 176.094 0.079 0.000 1.054 51 V CA -1.209 61.137 62.300 0.076 0.000 0.928 51 V CB 1.521 33.358 31.823 0.025 0.000 1.007 51 V HN 0.729 nan 8.190 nan 0.000 0.437 52 L N 4.517 125.744 121.223 0.006 0.000 2.313 52 L HA 0.580 4.917 4.340 -0.004 0.000 0.282 52 L C -0.803 176.077 176.870 0.017 0.000 1.092 52 L CA -0.113 54.697 54.840 -0.051 0.000 0.831 52 L CB 0.410 42.304 42.059 -0.276 0.000 1.159 52 L HN 0.704 nan 8.230 nan 0.000 0.442 53 L N 4.450 125.768 121.223 0.158 0.000 2.319 53 L HA 0.576 4.914 4.340 -0.004 0.000 0.267 53 L C -0.848 176.287 176.870 0.441 0.000 1.011 53 L CA -0.839 54.135 54.840 0.224 0.000 0.818 53 L CB 2.005 44.112 42.059 0.080 0.000 1.316 53 L HN 0.578 nan 8.230 nan 0.000 0.432 54 C N 0.969 120.487 119.300 0.364 0.000 2.351 54 C HA 0.380 4.837 4.460 -0.004 0.000 0.326 54 C C 0.215 175.226 174.990 0.035 0.000 1.272 54 C CA -1.039 58.114 59.018 0.225 0.000 1.650 54 C CB 1.183 28.971 27.740 0.080 0.000 2.257 54 C HN 0.668 nan 8.230 nan 0.000 0.505 55 K N 2.490 122.636 120.400 -0.423 0.000 2.312 55 K HA 0.273 4.591 4.320 -0.004 0.000 0.287 55 K C 0.054 176.429 176.600 -0.376 0.000 1.062 55 K CA -0.163 55.612 56.287 -0.853 0.000 0.934 55 K CB 0.412 32.182 32.500 -1.217 0.000 1.027 55 K HN 0.668 nan 8.250 nan 0.000 0.478 56 R N 2.611 122.933 120.500 -0.295 0.000 2.449 56 R HA 0.021 4.359 4.340 -0.004 0.000 0.296 56 R C 0.611 176.838 176.300 -0.122 0.000 1.047 56 R CA 0.081 56.096 56.100 -0.143 0.000 1.018 56 R CB 0.798 31.040 30.300 -0.097 0.000 0.962 56 R HN 0.737 nan 8.270 nan 0.000 0.428 57 A N 4.986 127.764 122.820 -0.069 0.000 2.195 57 A HA 0.112 4.430 4.320 -0.004 0.000 0.210 57 A C 0.932 178.501 177.584 -0.026 0.000 1.165 57 A CA 0.205 52.213 52.037 -0.049 0.000 0.806 57 A CB -0.025 18.958 19.000 -0.029 0.000 0.847 57 A HN 0.712 nan 8.150 nan 0.000 0.482 58 I N -3.791 116.773 120.570 -0.010 0.000 2.648 58 I HA 0.799 4.967 4.170 -0.004 0.000 0.304 58 I C -0.001 176.123 176.117 0.012 0.000 1.009 58 I CA -1.124 60.182 61.300 0.009 0.000 1.114 58 I CB 1.840 39.860 38.000 0.034 0.000 1.293 58 I HN 0.010 nan 8.210 nan 0.000 0.449 59 A N 5.062 127.885 122.820 0.005 0.000 2.322 59 A HA 0.737 5.055 4.320 -0.004 0.000 0.269 59 A C -2.093 175.511 177.584 0.033 0.000 1.094 59 A CA -1.067 50.960 52.037 -0.016 0.000 0.807 59 A CB -0.496 18.480 19.000 -0.040 0.000 1.047 59 A HN 0.776 nan 8.150 nan 0.000 0.487 60 P HA 0.322 nan 4.420 nan 0.000 0.277 60 P C -0.903 176.312 177.300 -0.143 0.000 1.271 60 P CA -0.184 62.800 63.100 -0.194 0.000 0.795 60 P CB -0.008 31.482 31.700 -0.351 0.000 1.101 61 Y N -3.736 116.543 120.300 -0.035 0.000 3.689 61 Y HA -0.223 4.325 4.550 -0.004 0.000 0.221 61 Y C 1.087 176.905 175.900 -0.137 0.000 1.247 61 Y CA 0.140 58.166 58.100 -0.124 0.000 1.671 61 Y CB -1.745 36.551 38.460 -0.273 0.000 1.521 61 Y HN 0.357 nan 8.280 nan 0.000 0.632 62 R N 1.305 121.787 120.500 -0.031 0.000 2.585 62 R HA 0.289 4.627 4.340 -0.004 0.000 0.275 62 R C 1.437 177.690 176.300 -0.079 0.000 1.018 62 R CA 1.349 57.415 56.100 -0.057 0.000 1.072 62 R CB 0.228 30.497 30.300 -0.052 0.000 0.953 62 R HN 0.802 nan 8.270 nan 0.000 0.419 63 G N 2.723 111.437 108.800 -0.144 0.000 2.205 63 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.261 63 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.261 63 G C -0.242 174.491 174.900 -0.278 0.000 0.980 63 G CA 0.328 45.310 45.100 -0.197 0.000 0.632 63 G HN 0.509 nan 8.290 nan 0.000 0.533 64 K N -0.477 119.787 120.400 -0.227 0.000 2.087 64 K HA 0.574 4.891 4.320 -0.004 0.000 0.255 64 K C -0.272 176.129 176.600 -0.332 0.000 0.988 64 K CA -1.025 55.132 56.287 -0.217 0.000 0.915 64 K CB 0.697 33.121 32.500 -0.126 0.000 1.043 64 K HN 0.250 nan 8.250 nan 0.000 0.457 65 W N -0.035 121.182 121.300 -0.138 0.000 2.438 65 W HA 0.395 5.052 4.660 -0.004 0.000 0.324 65 W C 0.664 177.086 176.519 -0.162 0.000 1.119 65 W CA -0.102 57.156 57.345 -0.144 0.000 1.221 65 W CB 1.647 30.975 29.460 -0.221 0.000 1.253 65 W HN 0.333 nan 8.180 nan 0.000 0.555 66 T N 2.637 117.284 114.554 0.156 0.000 2.816 66 T HA 0.560 4.908 4.350 -0.004 0.000 0.299 66 T C -0.928 173.835 174.700 0.105 0.000 1.230 66 T CA -0.708 61.448 62.100 0.093 0.000 1.007 66 T CB 0.652 69.564 68.868 0.073 0.000 1.289 66 T HN 0.256 nan 8.240 nan 0.000 0.508 67 L N 2.865 124.142 121.223 0.090 0.000 2.418 67 L HA 0.438 4.776 4.340 -0.004 0.000 0.265 67 L C -1.996 174.915 176.870 0.068 0.000 1.143 67 L CA -2.106 52.772 54.840 0.063 0.000 0.809 67 L CB 0.721 42.811 42.059 0.053 0.000 1.124 67 L HN 0.502 nan 8.230 nan 0.000 0.456 68 P HA 0.260 nan 4.420 nan 0.000 0.271 68 P C -1.194 176.120 177.300 0.023 0.000 1.226 68 P CA 0.009 63.121 63.100 0.019 0.000 0.765 68 P CB 0.926 32.617 31.700 -0.015 0.000 0.835 69 A N 2.544 125.370 122.820 0.009 0.000 2.583 69 A HA 0.762 5.080 4.320 -0.004 0.000 0.298 69 A C -0.628 176.895 177.584 -0.103 0.000 1.055 69 A CA 0.038 52.053 52.037 -0.037 0.000 0.714 69 A CB 1.229 20.229 19.000 0.000 0.000 1.277 69 A HN 0.677 nan 8.150 nan 0.000 0.406 70 G N -0.146 108.546 108.800 -0.179 0.000 2.489 70 G HA2 0.632 4.589 3.960 -0.004 0.000 0.305 70 G HA3 0.632 4.589 3.960 -0.004 0.000 0.305 70 G C -0.922 173.809 174.900 -0.281 0.000 1.311 70 G CA -0.652 44.289 45.100 -0.265 0.000 0.813 70 G HN 0.677 nan 8.290 nan 0.000 0.480 74 N N 0.840 119.548 118.700 0.014 0.000 2.482 74 N HA 0.084 4.822 4.740 -0.004 0.000 0.260 74 N C -0.640 174.875 175.510 0.009 0.000 1.236 74 N CA 0.349 53.406 53.050 0.010 0.000 0.938 74 N CB 0.153 38.643 38.487 0.005 0.000 1.128 74 N HN 0.511 nan 8.380 nan 0.000 0.448 75 N N -0.053 118.652 118.700 0.009 0.000 2.725 75 N HA -0.253 4.485 4.740 -0.004 0.000 0.249 75 N C -1.224 174.289 175.510 0.005 0.000 1.103 75 N CA 0.731 53.785 53.050 0.006 0.000 0.707 75 N CB -0.999 37.490 38.487 0.004 0.000 1.043 75 N HN 0.687 nan 8.380 nan 0.000 0.553 76 E N -1.406 118.799 120.200 0.007 0.000 2.416 76 E HA 0.562 4.910 4.350 -0.004 0.000 0.273 76 E C -0.339 176.264 176.600 0.005 0.000 0.935 76 E CA -0.814 55.587 56.400 0.002 0.000 0.784 76 E CB 1.559 31.259 29.700 -0.001 0.000 1.301 76 E HN 0.099 nan 8.360 nan 0.000 0.454 77 T N -0.795 113.756 114.554 -0.004 0.000 2.881 77 T HA 0.292 4.640 4.350 -0.004 0.000 0.278 77 T C 1.355 176.052 174.700 -0.004 0.000 0.982 77 T CA -0.789 61.311 62.100 0.000 0.000 0.989 77 T CB 0.703 69.564 68.868 -0.011 0.000 1.058 77 T HN 0.544 nan 8.240 nan 0.000 0.529 78 L N 1.202 122.442 121.223 0.028 0.000 2.017 78 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 78 L C 3.018 179.811 176.870 -0.127 0.000 1.073 78 L CA 1.709 56.590 54.840 0.068 0.000 0.745 78 L CB -0.740 41.472 42.059 0.256 0.000 0.894 78 L HN 0.807 nan 8.230 nan 0.000 0.432 79 V N -3.157 116.604 119.914 -0.255 0.000 2.427 79 V HA -0.253 3.865 4.120 -0.004 0.000 0.248 79 V C 2.139 178.070 176.094 -0.272 0.000 1.051 79 V CA 1.319 63.329 62.300 -0.483 0.000 1.048 79 V CB -0.760 30.829 31.823 -0.390 0.000 0.666 79 V HN 0.481 nan 8.190 nan 0.000 0.456 80 Q N 1.071 120.782 119.800 -0.147 0.000 2.135 80 Q HA -0.063 4.275 4.340 -0.004 0.000 0.204 80 Q C 2.376 178.328 176.000 -0.081 0.000 0.981 80 Q CA 1.916 57.662 55.803 -0.094 0.000 0.856 80 Q CB -0.626 28.080 28.738 -0.053 0.000 0.902 80 Q HN 0.786 nan 8.270 nan 0.000 0.425 81 G N 0.597 109.355 108.800 -0.069 0.000 2.404 81 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.215 81 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.215 81 G C 1.496 176.365 174.900 -0.051 0.000 1.174 81 G CA 0.807 45.885 45.100 -0.038 0.000 0.780 81 G HN 0.421 nan 8.290 nan 0.000 0.537 82 A N 1.199 123.962 122.820 -0.094 0.000 1.908 82 A HA 0.196 4.514 4.320 -0.004 0.000 0.218 82 A C 2.794 180.327 177.584 -0.084 0.000 1.181 82 A CA 2.465 54.451 52.037 -0.085 0.000 0.627 82 A CB -0.780 18.096 19.000 -0.206 0.000 0.818 82 A HN 0.801 nan 8.150 nan 0.000 0.445 83 A N -0.741 122.011 122.820 -0.115 0.000 1.929 83 A HA -0.084 4.234 4.320 -0.004 0.000 0.216 83 A C 2.237 179.788 177.584 -0.055 0.000 1.176 83 A CA 1.497 53.485 52.037 -0.082 0.000 0.628 83 A CB -0.458 18.489 19.000 -0.088 0.000 0.816 83 A HN 0.545 nan 8.150 nan 0.000 0.444 84 R N -0.309 120.161 120.500 -0.049 0.000 2.081 84 R HA -0.145 4.193 4.340 -0.004 0.000 0.235 84 R C 1.831 178.114 176.300 -0.028 0.000 1.131 84 R CA 1.584 57.665 56.100 -0.032 0.000 0.960 84 R CB -0.193 30.094 30.300 -0.022 0.000 0.856 84 R HN 0.434 nan 8.270 nan 0.000 0.436 85 E N -0.243 119.941 120.200 -0.028 0.000 2.153 85 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 85 E C 1.941 178.523 176.600 -0.030 0.000 0.988 85 E CA 1.867 58.252 56.400 -0.023 0.000 0.811 85 E CB -0.281 29.404 29.700 -0.024 0.000 0.746 85 E HN 0.529 nan 8.360 nan 0.000 0.466 86 T N -0.402 114.129 114.554 -0.039 0.000 2.896 86 T HA -0.079 4.269 4.350 -0.004 0.000 0.263 86 T C 2.017 176.675 174.700 -0.069 0.000 1.050 86 T CA 0.580 62.648 62.100 -0.054 0.000 1.140 86 T CB -0.184 68.650 68.868 -0.057 0.000 0.877 86 T HN 0.017 nan 8.240 nan 0.000 0.457 87 L N 1.508 122.694 121.223 -0.062 0.000 1.970 87 L HA -0.011 4.327 4.340 -0.004 0.000 0.212 87 L C 2.618 179.443 176.870 -0.074 0.000 1.071 87 L CA 2.112 56.909 54.840 -0.071 0.000 0.751 87 L CB -0.835 41.194 42.059 -0.049 0.000 0.889 87 L HN 0.380 nan 8.230 nan 0.000 0.432 88 E N -0.906 119.267 120.200 -0.045 0.000 2.077 88 E HA -0.259 4.089 4.350 -0.004 0.000 0.193 88 E C 2.061 178.643 176.600 -0.031 0.000 0.989 88 E CA 1.584 57.967 56.400 -0.029 0.000 0.800 88 E CB -0.069 29.625 29.700 -0.009 0.000 0.746 88 E HN 0.552 nan 8.360 nan 0.000 0.452 89 E N -0.566 119.615 120.200 -0.032 0.000 2.230 89 E HA 0.006 4.354 4.350 -0.004 0.000 0.192 89 E C 1.101 177.679 176.600 -0.036 0.000 0.987 89 E CA 0.968 57.355 56.400 -0.021 0.000 0.841 89 E CB 0.420 30.115 29.700 -0.009 0.000 0.783 89 E HN 0.216 nan 8.360 nan 0.000 0.481 90 A N -0.317 122.455 122.820 -0.079 0.000 2.653 90 A HA 0.157 4.475 4.320 -0.004 0.000 0.248 90 A C -0.005 177.461 177.584 -0.197 0.000 1.211 90 A CA -0.375 51.605 52.037 -0.096 0.000 0.991 90 A CB 0.207 19.131 19.000 -0.126 0.000 1.252 90 A HN 0.111 nan 8.150 nan 0.000 0.593 91 N N -0.131 118.401 118.700 -0.280 0.000 2.716 91 N HA -0.195 4.543 4.740 -0.004 0.000 0.250 91 N C 0.101 175.449 175.510 -0.270 0.000 1.033 91 N CA 0.972 53.752 53.050 -0.450 0.000 0.727 91 N CB -0.969 36.765 38.487 -1.255 0.000 0.950 91 N HN 0.882 nan 8.380 nan 0.000 0.541 92 A N 1.047 123.787 122.820 -0.133 0.000 2.331 92 A HA 0.598 4.916 4.320 -0.004 0.000 0.320 92 A C 0.521 178.083 177.584 -0.036 0.000 1.138 92 A CA -0.829 51.178 52.037 -0.051 0.000 0.790 92 A CB 1.231 20.146 19.000 -0.141 0.000 1.206 92 A HN 0.309 nan 8.150 nan 0.000 0.470 93 R N 1.419 121.925 120.500 0.011 0.000 2.346 93 R HA 0.682 5.020 4.340 -0.004 0.000 0.311 93 R C -0.903 175.418 176.300 0.035 0.000 0.983 93 R CA -0.354 55.755 56.100 0.015 0.000 0.880 93 R CB 0.822 31.134 30.300 0.019 0.000 1.100 93 R HN 0.744 nan 8.270 nan 0.000 0.453 94 V N -1.199 118.723 119.914 0.013 0.000 2.914 94 V HA 0.509 4.627 4.120 -0.004 0.000 0.314 94 V C -0.398 175.700 176.094 0.007 0.000 1.084 94 V CA -1.139 61.173 62.300 0.020 0.000 0.963 94 V CB 1.988 33.809 31.823 -0.002 0.000 1.025 94 V HN 0.952 nan 8.190 nan 0.000 0.432 95 E N 3.253 123.464 120.200 0.017 0.000 2.109 95 E HA 0.388 4.736 4.350 -0.004 0.000 0.278 95 E C -0.959 175.638 176.600 -0.005 0.000 0.954 95 E CA -0.829 55.573 56.400 0.002 0.000 0.779 95 E CB 1.290 30.999 29.700 0.015 0.000 1.093 95 E HN 0.676 nan 8.360 nan 0.000 0.401 96 I N 5.120 125.664 120.570 -0.044 0.000 2.471 96 I HA 0.152 4.320 4.170 -0.004 0.000 0.286 96 I C 1.180 177.301 176.117 0.007 0.000 1.079 96 I CA 0.279 61.540 61.300 -0.065 0.000 1.398 96 I CB 0.529 38.377 38.000 -0.254 0.000 1.403 96 I HN 0.696 nan 8.210 nan 0.000 0.530 97 R N 3.720 124.277 120.500 0.096 0.000 2.647 97 R HA 0.351 4.689 4.340 -0.004 0.000 0.124 97 R C -0.395 176.054 176.300 0.248 0.000 1.294 97 R CA -0.792 55.387 56.100 0.132 0.000 1.060 97 R CB 0.149 30.512 30.300 0.105 0.000 1.282 97 R HN 0.427 nan 8.270 nan 0.000 0.430 98 E N 1.603 121.942 120.200 0.232 0.000 2.338 98 E HA 0.080 4.428 4.350 -0.004 0.000 0.272 98 E C -0.818 175.947 176.600 0.275 0.000 1.029 98 E CA -0.308 56.236 56.400 0.241 0.000 0.872 98 E CB 0.440 30.256 29.700 0.194 0.000 1.015 98 E HN 0.118 nan 8.360 nan 0.000 0.417 99 L N 3.968 125.271 121.223 0.134 0.000 2.559 99 L HA -0.063 4.274 4.340 -0.004 0.000 0.274 99 L C -0.126 176.849 176.870 0.174 0.000 1.205 99 L CA 0.830 55.557 54.840 -0.189 0.000 0.907 99 L CB 0.049 41.906 42.059 -0.335 0.000 1.153 99 L HN 0.672 nan 8.230 nan 0.000 0.490 100 Y N 5.128 125.434 120.300 0.010 0.000 2.506 100 Y HA 0.612 5.160 4.550 -0.003 0.000 0.287 100 Y C 0.413 176.234 175.900 -0.132 0.000 1.147 100 Y CA 0.461 58.611 58.100 0.083 0.000 1.241 100 Y CB 0.301 38.800 38.460 0.065 0.000 1.279 100 Y HN 0.638 nan 8.280 nan 0.000 0.527 101 A N 0.220 122.811 122.820 -0.382 0.000 2.449 101 A HA 0.712 5.030 4.320 -0.004 0.000 0.302 101 A C -1.955 175.463 177.584 -0.276 0.000 1.048 101 A CA -0.517 51.105 52.037 -0.693 0.000 0.708 101 A CB 1.583 20.273 19.000 -0.517 0.000 1.274 101 A HN -0.030 nan 8.150 nan 0.000 0.410 102 V N 2.294 122.004 119.914 -0.340 0.000 2.482 102 V HA 0.389 4.507 4.120 -0.004 0.000 0.295 102 V C -1.472 174.564 176.094 -0.097 0.000 1.026 102 V CA -0.270 61.986 62.300 -0.073 0.000 0.856 102 V CB 0.902 32.736 31.823 0.019 0.000 1.001 102 V HN 0.806 nan 8.190 nan 0.000 0.424 103 Y N 1.809 122.078 120.300 -0.051 0.000 2.352 103 Y HA 0.496 5.044 4.550 -0.003 0.000 0.339 103 Y C 0.822 176.741 175.900 0.032 0.000 0.992 103 Y CA -0.382 57.699 58.100 -0.032 0.000 1.100 103 Y CB 2.252 40.675 38.460 -0.062 0.000 1.192 103 Y HN 0.556 nan 8.280 nan 0.000 0.458 104 S N 4.291 120.055 115.700 0.107 0.000 2.499 104 S HA 0.412 4.880 4.470 -0.004 0.000 0.279 104 S C -0.715 173.977 174.600 0.152 0.000 1.219 104 S CA -0.576 57.691 58.200 0.112 0.000 1.062 104 S CB 0.389 63.624 63.200 0.059 0.000 0.978 104 S HN 0.400 nan 8.310 nan 0.000 0.489 105 L N 5.762 127.074 121.223 0.149 0.000 2.506 105 L HA 0.341 4.679 4.340 -0.004 0.000 0.247 105 L C -1.587 175.350 176.870 0.112 0.000 1.141 105 L CA -1.514 53.423 54.840 0.162 0.000 0.973 105 L CB 0.804 42.890 42.059 0.045 0.000 1.319 105 L HN 0.383 nan 8.230 nan 0.000 0.455 106 P HA -0.194 nan 4.420 nan 0.000 0.218 106 P C 1.359 178.737 177.300 0.129 0.000 1.149 106 P CA 1.459 64.643 63.100 0.140 0.000 0.817 106 P CB -0.077 31.700 31.700 0.129 0.000 0.785 107 H N 0.982 120.080 119.070 0.046 0.000 2.457 107 H HA -0.061 4.493 4.556 -0.004 0.000 0.297 107 H C 1.528 176.888 175.328 0.053 0.000 1.092 107 H CA 1.224 57.299 56.048 0.044 0.000 1.309 107 H CB -1.156 28.630 29.762 0.039 0.000 1.382 107 H HN 0.282 nan 8.280 nan 0.000 0.535 108 I N -2.416 117.906 120.570 -0.413 0.000 4.050 108 I HA 0.336 4.503 4.170 -0.004 0.000 0.327 108 I C -0.196 175.873 176.117 -0.080 0.000 1.473 108 I CA -0.548 60.616 61.300 -0.226 0.000 1.124 108 I CB 0.362 38.186 38.000 -0.293 0.000 1.129 108 I HN -0.139 nan 8.210 nan 0.000 0.428 109 S N 1.688 117.363 115.700 -0.041 0.000 3.524 109 S HA -0.202 4.266 4.470 -0.004 0.000 0.377 109 S C -0.035 174.594 174.600 0.048 0.000 0.949 109 S CA 0.826 59.041 58.200 0.024 0.000 1.264 109 S CB -1.453 61.770 63.200 0.039 0.000 0.918 109 S HN 0.798 nan 8.310 nan 0.000 0.517 110 Q N -0.494 119.337 119.800 0.052 0.000 2.413 110 Q HA 0.734 5.072 4.340 -0.004 0.000 0.276 110 Q C -0.777 175.305 176.000 0.137 0.000 1.099 110 Q CA -0.877 54.990 55.803 0.106 0.000 0.814 110 Q CB 2.363 31.180 28.738 0.130 0.000 1.379 110 Q HN 0.268 nan 8.270 nan 0.000 0.436 111 V N 2.231 122.229 119.914 0.140 0.000 2.531 111 V HA 0.418 4.536 4.120 -0.004 0.000 0.301 111 V C -1.257 174.938 176.094 0.168 0.000 1.034 111 V CA -0.696 61.700 62.300 0.160 0.000 0.865 111 V CB 1.029 32.912 31.823 0.100 0.000 0.995 111 V HN 0.669 nan 8.190 nan 0.000 0.424 115 F N 1.453 121.461 119.950 0.096 0.000 2.379 115 F HA 0.541 5.066 4.527 -0.003 0.000 0.332 115 F C 1.017 176.841 175.800 0.041 0.000 1.096 115 F CA -0.423 57.633 58.000 0.094 0.000 1.105 115 F CB 1.035 40.070 39.000 0.059 0.000 1.189 115 F HN 0.312 nan 8.300 nan 0.000 0.515 116 R N 1.296 121.936 120.500 0.234 0.000 2.539 116 R HA 0.684 5.022 4.340 -0.004 0.000 0.275 116 R C -0.723 175.653 176.300 0.128 0.000 1.077 116 R CA -0.203 55.953 56.100 0.093 0.000 1.097 116 R CB 0.673 31.044 30.300 0.119 0.000 1.018 116 R HN 0.765 nan 8.270 nan 0.000 0.483 117 A N 1.705 124.561 122.820 0.060 0.000 2.594 117 A HA 0.482 4.800 4.320 -0.004 0.000 0.295 117 A C -1.506 176.106 177.584 0.046 0.000 1.071 117 A CA -0.827 51.241 52.037 0.052 0.000 0.685 117 A CB 1.558 20.578 19.000 0.034 0.000 1.285 117 A HN 0.601 nan 8.150 nan 0.000 0.405 118 K N 1.449 121.878 120.400 0.049 0.000 2.307 118 K HA 0.565 4.883 4.320 -0.004 0.000 0.263 118 K C -1.204 175.455 176.600 0.098 0.000 0.973 118 K CA -0.654 55.670 56.287 0.061 0.000 0.846 118 K CB 0.991 33.512 32.500 0.035 0.000 1.100 118 K HN 0.605 nan 8.250 nan 0.000 0.438 119 L N 5.931 127.258 121.223 0.173 0.000 2.410 119 L HA 0.100 4.438 4.340 -0.004 0.000 0.273 119 L C 0.447 177.528 176.870 0.353 0.000 1.144 119 L CA 0.533 55.526 54.840 0.256 0.000 0.863 119 L CB 0.572 42.847 42.059 0.361 0.000 1.140 119 L HN 0.853 nan 8.230 nan 0.000 0.463 120 L N 3.012 124.389 121.223 0.257 0.000 2.446 120 L HA 0.191 4.529 4.340 -0.004 0.000 0.219 120 L C -0.231 176.844 176.870 0.342 0.000 1.116 120 L CA 0.207 55.194 54.840 0.246 0.000 0.844 120 L CB -0.294 41.846 42.059 0.135 0.000 0.970 120 L HN 0.825 nan 8.230 nan 0.000 0.457 121 D N -2.793 117.793 120.400 0.311 0.000 2.671 121 D HA 0.198 4.836 4.640 -0.004 0.000 0.273 121 D C -0.197 176.051 176.300 -0.088 0.000 1.264 121 D CA -0.698 53.396 54.000 0.157 0.000 0.788 121 D CB 0.571 41.436 40.800 0.109 0.000 1.324 121 D HN -0.212 nan 8.370 nan 0.000 0.424 122 L N -0.182 120.854 121.223 -0.313 0.000 2.700 122 L HA 0.286 4.624 4.340 -0.004 0.000 0.234 122 L C 0.056 176.718 176.870 -0.346 0.000 1.156 122 L CA -0.152 54.460 54.840 -0.379 0.000 0.946 122 L CB -0.105 41.575 42.059 -0.631 0.000 1.216 122 L HN 0.334 nan 8.230 nan 0.000 0.493 123 D N 1.407 121.740 120.400 -0.111 0.000 2.841 123 D HA 0.056 4.694 4.640 -0.004 0.000 0.244 123 D C 0.182 176.536 176.300 0.089 0.000 1.228 123 D CA 0.212 54.196 54.000 -0.026 0.000 0.872 123 D CB -0.423 40.414 40.800 0.063 0.000 1.082 123 D HN 0.165 nan 8.370 nan 0.000 0.457 124 F N 0.341 120.306 119.950 0.024 0.000 2.440 124 F HA 0.746 5.272 4.527 -0.002 0.000 0.328 124 F C -0.338 175.536 175.800 0.123 0.000 1.070 124 F CA -1.659 56.290 58.000 -0.085 0.000 1.011 124 F CB 0.750 39.670 39.000 -0.132 0.000 1.226 124 F HN -0.153 nan 8.300 nan 0.000 0.491 125 F N -1.956 118.126 119.950 0.220 0.000 2.725 125 F HA 0.626 5.152 4.527 -0.002 0.000 0.309 125 F C -3.334 172.546 175.800 0.133 0.000 1.132 125 F CA -2.907 55.163 58.000 0.118 0.000 0.957 125 F CB 0.640 39.651 39.000 0.018 0.000 1.286 125 F HN 0.318 nan 8.300 nan 0.000 0.440 126 P HA 0.250 nan 4.420 nan 0.000 0.271 126 P C 0.126 177.501 177.300 0.126 0.000 1.220 126 P CA 0.398 63.586 63.100 0.146 0.000 0.768 126 P CB 1.000 32.776 31.700 0.127 0.000 0.848 127 G N 2.229 111.055 108.800 0.043 0.000 2.653 127 G HA2 0.071 4.029 3.960 -0.004 0.000 0.265 127 G HA3 0.071 4.029 3.960 -0.004 0.000 0.265 127 G C 0.981 175.912 174.900 0.052 0.000 1.237 127 G CA -0.552 44.574 45.100 0.044 0.000 0.946 127 G HN 0.439 nan 8.290 nan 0.000 0.522 128 I N -0.636 119.962 120.570 0.046 0.000 2.248 128 I HA -0.164 4.004 4.170 -0.004 0.000 0.248 128 I C 2.201 178.334 176.117 0.026 0.000 1.107 128 I CA 1.685 63.008 61.300 0.038 0.000 1.373 128 I CB -0.125 37.895 38.000 0.034 0.000 1.055 128 I HN 0.649 nan 8.210 nan 0.000 0.418 129 E N -0.526 119.688 120.200 0.023 0.000 2.444 129 E HA 0.160 4.508 4.350 -0.004 0.000 0.191 129 E C 0.081 176.683 176.600 0.003 0.000 1.041 129 E CA -0.113 56.297 56.400 0.017 0.000 0.883 129 E CB 0.182 29.898 29.700 0.027 0.000 1.024 129 E HN 0.299 nan 8.360 nan 0.000 0.470 130 S N 0.368 116.069 115.700 0.003 0.000 2.482 130 S HA 0.313 4.781 4.470 -0.004 0.000 0.303 130 S C 0.841 175.427 174.600 -0.023 0.000 1.091 130 S CA -0.588 57.602 58.200 -0.017 0.000 1.057 130 S CB 1.576 64.781 63.200 0.010 0.000 1.031 130 S HN 0.120 nan 8.310 nan 0.000 0.485 131 L N 1.567 122.746 121.223 -0.074 0.000 2.162 131 L HA 0.186 4.524 4.340 -0.004 0.000 0.205 131 L C 1.021 177.873 176.870 -0.030 0.000 1.086 131 L CA 0.823 55.624 54.840 -0.065 0.000 0.778 131 L CB 0.030 42.017 42.059 -0.121 0.000 0.928 131 L HN 0.756 nan 8.230 nan 0.000 0.446 132 E N -0.643 119.529 120.200 -0.047 0.000 2.423 132 E HA 0.534 4.881 4.350 -0.004 0.000 0.280 132 E C -1.275 175.418 176.600 0.155 0.000 1.030 132 E CA -0.958 55.482 56.400 0.065 0.000 0.812 132 E CB 2.331 32.091 29.700 0.100 0.000 1.313 132 E HN -0.179 nan 8.360 nan 0.000 0.456 133 V N -0.861 119.220 119.914 0.278 0.000 2.686 133 V HA 0.923 5.041 4.120 -0.004 0.000 0.306 133 V C -0.858 175.510 176.094 0.457 0.000 1.065 133 V CA -0.617 61.896 62.300 0.355 0.000 0.894 133 V CB 1.082 33.082 31.823 0.296 0.000 1.004 133 V HN 1.038 nan 8.190 nan 0.000 0.424 134 R N 3.639 124.371 120.500 0.386 0.000 2.712 134 R HA 0.733 5.070 4.340 -0.004 0.000 0.272 134 R C -1.965 174.345 176.300 0.017 0.000 1.032 134 R CA -0.980 55.253 56.100 0.222 0.000 0.874 134 R CB 1.366 31.661 30.300 -0.007 0.000 1.256 134 R HN 0.668 nan 8.270 nan 0.000 0.468 135 L N 1.639 122.841 121.223 -0.035 0.000 2.371 135 L HA 0.502 4.840 4.340 -0.004 0.000 0.272 135 L C -0.712 175.990 176.870 -0.281 0.000 1.124 135 L CA -0.281 54.536 54.840 -0.039 0.000 0.816 135 L CB 0.480 42.565 42.059 0.043 0.000 1.129 135 L HN 0.484 nan 8.230 nan 0.000 0.448 136 F N 0.207 120.097 119.950 -0.100 0.000 2.540 136 F HA 0.530 5.056 4.527 -0.002 0.000 0.317 136 F C 0.864 176.614 175.800 -0.084 0.000 1.104 136 F CA -0.672 57.239 58.000 -0.148 0.000 0.913 136 F CB 1.831 40.657 39.000 -0.290 0.000 1.170 136 F HN 0.455 nan 8.300 nan 0.000 0.450 137 G N 0.911 109.772 108.800 0.101 0.000 2.634 137 G HA2 0.115 4.073 3.960 -0.004 0.000 0.255 137 G HA3 0.115 4.073 3.960 -0.004 0.000 0.255 137 G C 0.687 175.635 174.900 0.081 0.000 1.205 137 G CA -0.287 44.864 45.100 0.085 0.000 0.884 137 G HN 0.844 nan 8.290 nan 0.000 0.549 138 E N -0.435 119.821 120.200 0.093 0.000 2.118 138 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 138 E C 2.205 178.900 176.600 0.158 0.000 0.992 138 E CA 1.313 57.794 56.400 0.136 0.000 0.804 138 E CB -0.028 29.769 29.700 0.161 0.000 0.741 138 E HN 0.667 nan 8.360 nan 0.000 0.458 139 Q N -0.380 119.495 119.800 0.125 0.000 2.369 139 Q HA -0.109 4.229 4.340 -0.004 0.000 0.206 139 Q C 1.483 177.527 176.000 0.074 0.000 0.963 139 Q CA 0.912 56.786 55.803 0.118 0.000 0.894 139 Q CB 0.201 28.994 28.738 0.091 0.000 0.965 139 Q HN 0.397 nan 8.270 nan 0.000 0.475 140 E N 0.185 120.412 120.200 0.045 0.000 2.400 140 E HA 0.053 4.401 4.350 -0.004 0.000 0.195 140 E C -0.035 176.521 176.600 -0.074 0.000 1.012 140 E CA -0.176 56.253 56.400 0.048 0.000 0.875 140 E CB 0.362 30.136 29.700 0.123 0.000 0.859 140 E HN 0.261 nan 8.360 nan 0.000 0.498 141 I N 4.404 124.766 120.570 -0.346 0.000 2.662 141 I HA -0.030 4.138 4.170 -0.004 0.000 0.285 141 I C -1.910 173.620 176.117 -0.978 0.000 1.161 141 I CA -1.277 59.454 61.300 -0.948 0.000 1.415 141 I CB 0.403 37.579 38.000 -1.374 0.000 1.385 141 I HN -0.161 nan 8.210 nan 0.000 0.552 142 P HA -0.015 nan 4.420 nan 0.000 0.237 142 P C 0.375 177.483 177.300 -0.320 0.000 1.788 142 P CA -0.083 62.735 63.100 -0.470 0.000 1.061 142 P CB -0.224 31.218 31.700 -0.430 0.000 1.967 143 W N 1.320 122.577 121.300 -0.071 0.000 2.308 143 W HA -0.200 4.458 4.660 -0.003 0.000 0.301 143 W C 1.826 178.400 176.519 0.091 0.000 1.220 143 W CA 0.632 58.001 57.345 0.041 0.000 1.240 143 W CB -1.107 28.397 29.460 0.074 0.000 1.142 143 W HN 0.213 nan 8.180 nan 0.000 0.521 144 N N -0.337 118.508 118.700 0.243 0.000 2.494 144 N HA -0.086 4.652 4.740 -0.004 0.000 0.182 144 N C 0.362 175.918 175.510 0.077 0.000 1.076 144 N CA 1.135 54.262 53.050 0.128 0.000 0.908 144 N CB -0.299 38.248 38.487 0.099 0.000 0.967 144 N HN 0.194 nan 8.380 nan 0.000 0.449 145 D N 0.006 120.457 120.400 0.086 0.000 2.402 145 D HA 0.211 4.849 4.640 -0.004 0.000 0.216 145 D C 0.241 176.604 176.300 0.105 0.000 1.128 145 D CA -0.141 53.927 54.000 0.114 0.000 0.833 145 D CB 0.875 41.816 40.800 0.235 0.000 0.971 145 D HN 0.189 nan 8.370 nan 0.000 0.503 146 I N 1.138 121.741 120.570 0.055 0.000 2.441 146 I HA 0.097 4.264 4.170 -0.004 0.000 0.287 146 I C 1.660 177.679 176.117 -0.163 0.000 1.049 146 I CA -0.394 60.914 61.300 0.013 0.000 1.381 146 I CB 1.770 39.829 38.000 0.100 0.000 1.409 146 I HN -0.113 nan 8.210 nan 0.000 0.523 147 A N 6.765 129.385 122.820 -0.333 0.000 1.877 147 A HA -0.043 4.275 4.320 -0.004 0.000 0.216 147 A C 0.504 177.501 177.584 -0.978 0.000 1.186 147 A CA 1.477 53.028 52.037 -0.809 0.000 0.620 147 A CB -0.172 18.163 19.000 -1.108 0.000 0.822 147 A HN 0.532 nan 8.150 nan 0.000 0.443 148 F N -2.408 117.414 119.950 -0.213 0.000 2.551 148 F HA 0.535 5.060 4.527 -0.004 0.000 0.316 148 F C 1.117 176.831 175.800 -0.142 0.000 1.089 148 F CA -1.328 56.550 58.000 -0.202 0.000 0.915 148 F CB 1.234 40.150 39.000 -0.139 0.000 1.186 148 F HN -0.073 nan 8.300 nan 0.000 0.456 149 R N 0.661 121.188 120.500 0.045 0.000 2.105 149 R HA -0.110 4.228 4.340 -0.004 0.000 0.239 149 R C 1.987 178.242 176.300 -0.075 0.000 1.135 149 R CA 1.344 57.441 56.100 -0.003 0.000 0.967 149 R CB -0.313 29.973 30.300 -0.024 0.000 0.861 149 R HN 0.563 nan 8.270 nan 0.000 0.442 150 V N 1.196 120.982 119.914 -0.212 0.000 2.913 150 V HA -0.160 3.958 4.120 -0.004 0.000 0.260 150 V C 1.887 177.705 176.094 -0.461 0.000 1.098 150 V CA 1.244 63.219 62.300 -0.541 0.000 1.121 150 V CB -0.185 31.129 31.823 -0.847 0.000 0.714 150 V HN 0.170 nan 8.190 nan 0.000 0.487 151 I N -0.343 120.139 120.570 -0.146 0.000 2.556 151 I HA -0.037 4.131 4.170 -0.004 0.000 0.251 151 I C 2.292 178.445 176.117 0.060 0.000 1.105 151 I CA 1.805 63.103 61.300 -0.004 0.000 1.436 151 I CB -1.586 36.486 38.000 0.120 0.000 1.139 151 I HN 0.489 nan 8.210 nan 0.000 0.438 152 H N 1.704 120.789 119.070 0.025 0.000 2.290 152 H HA -0.207 4.347 4.556 -0.004 0.000 0.298 152 H C 1.801 177.193 175.328 0.107 0.000 1.087 152 H CA 2.479 58.604 56.048 0.129 0.000 1.291 152 H CB 0.135 29.955 29.762 0.097 0.000 1.369 152 H HN 0.176 nan 8.280 nan 0.000 0.492 153 D N 0.533 121.028 120.400 0.159 0.000 2.087 153 D HA -0.127 4.511 4.640 -0.004 0.000 0.192 153 D C -0.437 175.923 176.300 0.101 0.000 0.993 153 D CA 1.798 55.872 54.000 0.123 0.000 0.828 153 D CB -1.582 39.295 40.800 0.129 0.000 0.968 153 D HN 0.463 nan 8.370 nan 0.000 0.448 154 P HA -0.100 nan 4.420 nan 0.000 0.217 154 P C 1.860 179.388 177.300 0.379 0.000 1.150 154 P CA 0.692 63.994 63.100 0.336 0.000 0.832 154 P CB 0.048 31.866 31.700 0.197 0.000 0.787 155 L N 0.205 121.558 121.223 0.216 0.000 2.046 155 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 155 L C 2.533 179.591 176.870 0.313 0.000 1.077 155 L CA 1.942 56.930 54.840 0.248 0.000 0.747 155 L CB -1.159 41.022 42.059 0.203 0.000 0.896 155 L HN -0.188 nan 8.230 nan 0.000 0.432 156 K N -0.834 119.602 120.400 0.061 0.000 2.025 156 K HA -0.228 4.090 4.320 -0.004 0.000 0.207 156 K C 2.411 178.963 176.600 -0.079 0.000 1.049 156 K CA 1.492 57.587 56.287 -0.320 0.000 0.933 156 K CB -0.111 31.889 32.500 -0.832 0.000 0.714 156 K HN 0.208 nan 8.250 nan 0.000 0.438 157 R N -0.494 120.029 120.500 0.038 0.000 2.081 157 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 157 R C 0.900 177.314 176.300 0.190 0.000 1.131 157 R CA 0.908 57.059 56.100 0.085 0.000 0.960 157 R CB -0.380 29.968 30.300 0.080 0.000 0.856 157 R HN 0.140 nan 8.270 nan 0.000 0.436 161 E N 1.733 121.925 120.200 -0.013 0.000 2.204 161 E HA -0.135 4.213 4.350 -0.004 0.000 0.194 161 E C 1.851 178.415 176.600 -0.059 0.000 0.989 161 E CA 1.098 57.499 56.400 0.002 0.000 0.824 161 E CB -0.082 29.638 29.700 0.035 0.000 0.756 161 E HN 0.172 nan 8.360 nan 0.000 0.477 162 R N -0.018 120.336 120.500 -0.243 0.000 2.316 162 R HA -0.043 4.295 4.340 -0.004 0.000 0.202 162 R C 0.926 177.087 176.300 -0.232 0.000 1.029 162 R CA 0.995 56.903 56.100 -0.320 0.000 1.018 162 R CB -0.399 29.564 30.300 -0.561 0.000 0.888 162 R HN 0.302 nan 8.270 nan 0.000 0.471 163 H N -0.510 118.529 119.070 -0.053 0.000 2.555 163 H HA 0.041 4.595 4.556 -0.004 0.000 0.269 163 H C 0.244 175.611 175.328 0.065 0.000 0.988 163 H CA 0.803 56.849 56.048 -0.004 0.000 1.178 163 H CB 0.175 29.938 29.762 0.003 0.000 1.373 163 H HN 0.295 nan 8.280 nan 0.000 0.588 164 H N 0.184 119.283 119.070 0.050 0.000 2.386 164 H HA 0.329 4.883 4.556 -0.004 0.000 0.232 164 H C 0.059 175.388 175.328 0.002 0.000 1.416 164 H CA 0.327 56.390 56.048 0.025 0.000 1.285 164 H CB -0.464 29.312 29.762 0.023 0.000 1.625 164 H HN 0.574 nan 8.280 nan 0.000 0.521 165 G N 1.936 110.638 108.800 -0.163 0.000 2.795 165 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.664 165 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.664 165 G C -0.661 174.180 174.900 -0.099 0.000 1.381 165 G CA -0.827 44.172 45.100 -0.168 0.000 0.853 165 G HN 0.468 nan 8.290 nan 0.000 0.545 166 Q N 0.482 120.243 119.800 -0.065 0.000 2.274 166 Q HA 0.275 4.613 4.340 -0.004 0.000 0.280 166 Q C -1.805 174.208 176.000 0.022 0.000 1.047 166 Q CA -0.816 54.968 55.803 -0.032 0.000 0.907 166 Q CB 0.443 29.190 28.738 0.015 0.000 1.171 166 Q HN 0.351 nan 8.270 nan 0.000 0.381 167 P HA -0.002 nan 4.420 nan 0.000 0.262 167 P C -0.923 176.566 177.300 0.315 0.000 1.199 167 P CA 0.121 63.319 63.100 0.162 0.000 0.763 167 P CB 0.395 32.198 31.700 0.172 0.000 0.790 168 A N 4.632 127.598 122.820 0.242 0.000 2.520 168 A HA 0.080 4.398 4.320 -0.004 0.000 0.235 168 A C 0.225 177.993 177.584 0.308 0.000 1.065 168 A CA -0.257 51.930 52.037 0.249 0.000 0.764 168 A CB -0.480 18.621 19.000 0.168 0.000 1.002 168 A HN 0.574 nan 8.150 nan 0.000 0.502 169 F N 4.241 124.271 119.950 0.134 0.000 2.629 169 F HA 0.257 4.782 4.527 -0.004 0.000 0.369 169 F C 0.845 176.635 175.800 -0.017 0.000 1.125 169 F CA 1.324 59.320 58.000 -0.007 0.000 1.330 169 F CB 0.427 39.414 39.000 -0.023 0.000 1.071 169 F HN 0.775 nan 8.300 nan 0.000 0.595 170 H N 4.976 123.200 119.070 -1.411 0.000 3.012 170 H HA 0.447 5.001 4.556 -0.004 0.000 0.367 170 H C -1.920 172.701 175.328 -1.179 0.000 1.211 170 H CA -1.431 53.989 56.048 -1.047 0.000 1.139 170 H CB 0.981 30.421 29.762 -0.537 0.000 1.838 170 H HN 0.635 nan 8.280 nan 0.000 0.550 171 L N 1.936 122.766 121.223 -0.655 0.000 2.305 171 L HA 0.532 4.870 4.340 -0.004 0.000 0.281 171 L C 0.859 177.406 176.870 -0.538 0.000 1.085 171 L CA 0.486 55.026 54.840 -0.502 0.000 0.813 171 L CB 1.360 43.293 42.059 -0.209 0.000 1.157 171 L HN 0.946 nan 8.230 nan 0.000 0.436 172 G N 4.290 112.530 108.800 -0.932 0.000 2.498 172 G HA2 0.761 4.719 3.960 -0.004 0.000 0.312 172 G HA3 0.761 4.719 3.960 -0.004 0.000 0.312 172 G C -1.211 173.331 174.900 -0.597 0.000 1.230 172 G CA -0.447 43.955 45.100 -1.162 0.000 0.968 172 G HN 0.450 nan 8.290 nan 0.000 0.481 173 I N 0.790 121.217 120.570 -0.238 0.000 2.478 173 I HA 0.350 4.518 4.170 -0.004 0.000 0.287 173 I C -0.809 175.373 176.117 0.108 0.000 1.042 173 I CA -0.514 60.780 61.300 -0.010 0.000 1.067 173 I CB 2.292 40.282 38.000 -0.017 0.000 1.233 173 I HN 0.181 nan 8.210 nan 0.000 0.431 174 I N 5.970 126.647 120.570 0.179 0.000 2.354 174 I HA 0.304 4.472 4.170 -0.004 0.000 0.286 174 I C -0.180 175.981 176.117 0.074 0.000 1.007 174 I CA -0.323 61.057 61.300 0.134 0.000 1.167 174 I CB 1.057 39.145 38.000 0.147 0.000 1.320 174 I HN 0.574 nan 8.210 nan 0.000 0.458 175 N N 4.923 123.590 118.700 -0.055 0.000 2.405 175 N HA 0.292 5.030 4.740 -0.004 0.000 0.269 175 N C -0.504 174.674 175.510 -0.553 0.000 1.249 175 N CA -0.797 52.129 53.050 -0.205 0.000 0.974 175 N CB 0.485 38.911 38.487 -0.102 0.000 1.204 175 N HN 0.362 nan 8.380 nan 0.000 0.565 176 K N 1.149 121.148 120.400 -0.668 0.000 2.548 176 K HA -0.045 4.273 4.320 -0.004 0.000 0.277 176 K C -1.875 174.568 176.600 -0.263 0.000 1.001 176 K CA -0.214 55.752 56.287 -0.534 0.000 1.102 176 K CB -0.144 32.239 32.500 -0.195 0.000 0.848 176 K HN 0.449 nan 8.250 nan 0.000 0.487 177 P HA 0.000 nan 4.420 nan 0.000 0.216 177 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 177 P CB 0.000 31.710 31.700 0.017 0.000 0.726