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 3hgm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFNRIMVPVD GSKGAVKALE KGVGLQQLTG AELYILCVFK HXXXXXASLS DATA SEQUENCE MARPEQLXXP DDALKDYATE IAVQAKTRAT ELGVPADKVR AFVKGGRPSR DATA SEQUENCE TIVRFARKRE CDLVVIGAQG TNGXXXXXLG SVAQRVAGSA HCPVLVV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.012 176.300 -0.481 0.000 1.140 1 M CA 0.000 55.066 55.300 -0.389 0.000 0.988 1 M CB 0.000 32.249 32.600 -0.585 0.000 1.302 2 F N 2.867 122.812 119.950 -0.009 0.000 2.444 2 F HA 0.578 5.105 4.527 0.000 0.000 0.342 2 F C 0.742 176.536 175.800 -0.010 0.000 1.121 2 F CA -0.619 57.374 58.000 -0.013 0.000 0.997 2 F CB 0.993 39.986 39.000 -0.012 0.000 1.130 2 F HN 0.009 nan 8.300 nan 0.000 0.454 3 N N 1.300 120.094 118.700 0.157 0.000 2.432 3 N HA 0.067 4.807 4.740 0.000 0.000 0.174 3 N C 0.114 175.657 175.510 0.054 0.000 1.037 3 N CA 0.331 53.430 53.050 0.080 0.000 0.892 3 N CB 0.349 38.860 38.487 0.040 0.000 1.049 3 N HN 0.464 nan 8.380 nan 0.000 0.442 4 R N 0.721 121.243 120.500 0.036 0.000 2.575 4 R HA 0.412 4.752 4.340 0.000 0.000 0.292 4 R C -1.491 174.779 176.300 -0.050 0.000 1.246 4 R CA -0.269 55.796 56.100 -0.058 0.000 0.973 4 R CB 0.439 30.623 30.300 -0.193 0.000 1.187 4 R HN -0.065 nan 8.270 nan 0.000 0.478 5 I N 4.806 125.367 120.570 -0.016 0.000 2.331 5 I HA 0.324 4.494 4.170 0.000 0.000 0.292 5 I C 0.241 176.376 176.117 0.029 0.000 0.998 5 I CA -0.507 60.770 61.300 -0.040 0.000 1.267 5 I CB 1.780 39.750 38.000 -0.050 0.000 1.386 5 I HN 0.484 nan 8.210 nan 0.000 0.476 6 M N 7.314 126.924 119.600 0.017 0.000 2.300 6 M HA 0.534 5.014 4.480 0.000 0.000 0.348 6 M C -1.570 174.741 176.300 0.018 0.000 1.151 6 M CA -0.581 54.770 55.300 0.085 0.000 1.046 6 M CB 1.518 34.189 32.600 0.119 0.000 1.647 6 M HN 0.322 nan 8.290 nan 0.000 0.451 7 V N 6.964 126.892 119.914 0.024 0.000 2.380 7 V HA 0.436 4.556 4.120 0.000 0.000 0.286 7 V C -2.356 173.712 176.094 -0.043 0.000 1.015 7 V CA -1.398 60.893 62.300 -0.015 0.000 0.834 7 V CB 1.127 32.948 31.823 -0.004 0.000 1.009 7 V HN 0.720 nan 8.190 nan 0.000 0.428 8 P HA 0.331 nan 4.420 nan 0.000 0.282 8 P C -0.610 176.654 177.300 -0.061 0.000 1.262 8 P CA -0.024 63.025 63.100 -0.086 0.000 0.773 8 P CB 1.538 33.188 31.700 -0.082 0.000 0.879 9 V N 0.186 120.061 119.914 -0.065 0.000 2.823 9 V HA 0.657 4.777 4.120 0.000 0.000 0.312 9 V C 0.058 176.111 176.094 -0.067 0.000 1.072 9 V CA -0.769 61.498 62.300 -0.056 0.000 0.937 9 V CB 2.390 34.181 31.823 -0.053 0.000 1.013 9 V HN 0.508 nan 8.190 nan 0.000 0.430 10 D N 0.683 121.047 120.400 -0.061 0.000 2.556 10 D HA 0.311 4.951 4.640 0.000 0.000 0.237 10 D C 1.210 177.464 176.300 -0.077 0.000 1.296 10 D CA 0.457 54.416 54.000 -0.068 0.000 0.807 10 D CB 0.525 41.309 40.800 -0.028 0.000 1.084 10 D HN 1.685 nan 8.370 nan 0.000 0.510 11 G N 0.704 109.460 108.800 -0.073 0.000 2.176 11 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 11 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 11 G C 0.443 175.354 174.900 0.020 0.000 0.979 11 G CA 0.474 45.555 45.100 -0.032 0.000 0.641 11 G HN 0.909 nan 8.290 nan 0.000 0.530 12 S N -0.520 115.187 115.700 0.011 0.000 2.632 12 S HA 0.607 5.077 4.470 0.000 0.000 0.267 12 S C 1.272 175.878 174.600 0.010 0.000 1.276 12 S CA 0.321 58.532 58.200 0.018 0.000 0.998 12 S CB 1.661 64.870 63.200 0.014 0.000 0.953 12 S HN 0.325 nan 8.310 nan 0.000 0.547 13 K N 1.132 121.539 120.400 0.012 0.000 2.147 13 K HA -0.025 4.295 4.320 0.000 0.000 0.205 13 K C 2.218 178.820 176.600 0.002 0.000 1.049 13 K CA 1.193 57.484 56.287 0.007 0.000 0.936 13 K CB -0.802 31.703 32.500 0.009 0.000 0.722 13 K HN 0.823 nan 8.250 nan 0.000 0.446 14 G N 1.201 110.002 108.800 0.001 0.000 2.422 14 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 14 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 14 G C 1.585 176.481 174.900 -0.008 0.000 1.146 14 G CA 0.889 45.987 45.100 -0.003 0.000 0.769 14 G HN 0.347 nan 8.290 nan 0.000 0.547 15 A N 0.026 122.840 122.820 -0.009 0.000 1.968 15 A HA 0.200 4.520 4.320 0.000 0.000 0.217 15 A C 2.542 180.117 177.584 -0.014 0.000 1.169 15 A CA 1.458 53.485 52.037 -0.016 0.000 0.638 15 A CB -0.344 18.643 19.000 -0.022 0.000 0.812 15 A HN 0.225 nan 8.150 nan 0.000 0.446 16 V N 0.528 120.437 119.914 -0.009 0.000 2.358 16 V HA -0.219 3.901 4.120 0.000 0.000 0.246 16 V C 2.456 178.546 176.094 -0.006 0.000 1.047 16 V CA 2.034 64.330 62.300 -0.006 0.000 1.035 16 V CB -0.533 31.289 31.823 -0.002 0.000 0.658 16 V HN 0.413 nan 8.190 nan 0.000 0.452 17 K N 0.561 120.957 120.400 -0.005 0.000 2.097 17 K HA -0.046 4.274 4.320 0.000 0.000 0.206 17 K C 2.275 178.869 176.600 -0.009 0.000 1.049 17 K CA 1.539 57.823 56.287 -0.005 0.000 0.933 17 K CB -0.816 31.681 32.500 -0.004 0.000 0.717 17 K HN 0.478 nan 8.250 nan 0.000 0.442 18 A N 1.478 124.290 122.820 -0.013 0.000 1.902 18 A HA -0.142 4.178 4.320 0.000 0.000 0.217 18 A C 2.239 179.812 177.584 -0.019 0.000 1.181 18 A CA 1.210 53.235 52.037 -0.020 0.000 0.623 18 A CB -0.587 18.398 19.000 -0.024 0.000 0.818 18 A HN 0.217 nan 8.150 nan 0.000 0.443 19 L N 0.228 121.443 121.223 -0.014 0.000 2.042 19 L HA -0.184 4.156 4.340 0.000 0.000 0.210 19 L C 2.179 179.047 176.870 -0.004 0.000 1.076 19 L CA 2.515 57.350 54.840 -0.009 0.000 0.749 19 L CB -0.658 41.397 42.059 -0.007 0.000 0.893 19 L HN 0.538 nan 8.230 nan 0.000 0.432 20 E N -0.806 119.392 120.200 -0.004 0.000 2.077 20 E HA -0.213 4.137 4.350 0.000 0.000 0.193 20 E C 2.035 178.635 176.600 -0.000 0.000 0.989 20 E CA 1.095 57.495 56.400 0.000 0.000 0.800 20 E CB -0.051 29.649 29.700 0.001 0.000 0.746 20 E HN 0.351 nan 8.360 nan 0.000 0.452 21 K N 0.071 120.468 120.400 -0.006 0.000 2.097 21 K HA -0.055 4.265 4.320 0.000 0.000 0.205 21 K C 2.206 178.798 176.600 -0.013 0.000 1.050 21 K CA 1.103 57.385 56.287 -0.008 0.000 0.938 21 K CB -0.732 31.759 32.500 -0.015 0.000 0.718 21 K HN 0.212 nan 8.250 nan 0.000 0.442 22 G N 1.149 109.936 108.800 -0.021 0.000 2.440 22 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 22 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 22 G C 1.708 176.608 174.900 -0.000 0.000 1.154 22 G CA 0.866 45.952 45.100 -0.024 0.000 0.767 22 G HN 0.126 nan 8.290 nan 0.000 0.552 23 V N 1.570 121.489 119.914 0.009 0.000 2.343 23 V HA -0.071 4.049 4.120 0.000 0.000 0.247 23 V C 3.156 179.263 176.094 0.023 0.000 1.051 23 V CA 1.947 64.259 62.300 0.019 0.000 1.036 23 V CB -1.062 30.771 31.823 0.016 0.000 0.654 23 V HN 0.443 nan 8.190 nan 0.000 0.451 24 G N -0.156 108.655 108.800 0.018 0.000 2.476 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 24 G C 1.588 176.510 174.900 0.036 0.000 1.164 24 G CA 1.107 46.221 45.100 0.024 0.000 0.768 24 G HN 0.476 nan 8.290 nan 0.000 0.560 25 L N -0.213 121.032 121.223 0.037 0.000 2.156 25 L HA -0.047 4.294 4.340 0.000 0.000 0.208 25 L C 2.993 179.913 176.870 0.083 0.000 1.095 25 L CA 0.855 55.736 54.840 0.068 0.000 0.770 25 L CB -0.317 41.766 42.059 0.041 0.000 0.914 25 L HN 0.225 nan 8.230 nan 0.000 0.439 26 Q N 0.223 120.058 119.800 0.057 0.000 2.050 26 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 26 Q C 2.123 178.160 176.000 0.061 0.000 0.980 26 Q CA 1.672 57.514 55.803 0.065 0.000 0.840 26 Q CB -0.040 28.732 28.738 0.055 0.000 0.898 26 Q HN 0.512 nan 8.270 nan 0.000 0.424 27 Q N 0.037 119.866 119.800 0.049 0.000 2.124 27 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 27 Q C 2.211 178.237 176.000 0.043 0.000 0.977 27 Q CA 0.777 56.605 55.803 0.042 0.000 0.850 27 Q CB -0.280 28.478 28.738 0.033 0.000 0.901 27 Q HN 0.266 nan 8.270 nan 0.000 0.429 28 L N 0.680 121.934 121.223 0.051 0.000 2.056 28 L HA -0.127 4.213 4.340 0.000 0.000 0.207 28 L C 2.285 179.187 176.870 0.053 0.000 1.078 28 L CA 2.226 57.096 54.840 0.050 0.000 0.749 28 L CB -0.579 41.517 42.059 0.061 0.000 0.901 28 L HN 0.352 nan 8.230 nan 0.000 0.433 29 T N -5.052 109.546 114.554 0.074 0.000 3.014 29 T HA 0.284 4.634 4.350 0.000 0.000 0.250 29 T C 1.404 176.140 174.700 0.060 0.000 1.060 29 T CA 0.323 62.466 62.100 0.072 0.000 1.040 29 T CB 0.026 68.970 68.868 0.127 0.000 0.971 29 T HN 0.459 nan 8.240 nan 0.000 0.497 30 G N 1.713 110.549 108.800 0.060 0.000 2.198 30 G HA2 -0.024 3.936 3.960 0.000 0.000 0.260 30 G HA3 -0.024 3.936 3.960 0.000 0.000 0.260 30 G C 0.317 175.256 174.900 0.065 0.000 1.025 30 G CA 0.067 45.199 45.100 0.054 0.000 0.769 30 G HN 1.146 nan 8.290 nan 0.000 0.507 31 A N -0.647 122.222 122.820 0.081 0.000 2.327 31 A HA 0.651 4.971 4.320 0.000 0.000 0.255 31 A C 0.602 178.242 177.584 0.093 0.000 1.099 31 A CA -0.012 52.078 52.037 0.089 0.000 0.801 31 A CB 0.413 19.480 19.000 0.112 0.000 1.062 31 A HN 0.528 nan 8.150 nan 0.000 0.496 32 E N -0.912 119.348 120.200 0.100 0.000 2.366 32 E HA 0.348 4.698 4.350 0.000 0.000 0.266 32 E C -1.278 175.434 176.600 0.187 0.000 1.051 32 E CA -0.342 56.153 56.400 0.160 0.000 0.884 32 E CB 1.059 30.874 29.700 0.192 0.000 1.006 32 E HN 0.376 nan 8.360 nan 0.000 0.417 33 L N 3.721 125.104 121.223 0.267 0.000 2.319 33 L HA 0.305 4.645 4.340 0.000 0.000 0.281 33 L C -1.775 175.371 176.870 0.460 0.000 1.005 33 L CA -0.563 54.434 54.840 0.263 0.000 0.828 33 L CB 0.587 42.736 42.059 0.151 0.000 1.227 33 L HN 0.367 nan 8.230 nan 0.000 0.415 34 Y N 5.669 126.069 120.300 0.167 0.000 2.331 34 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 34 Y C -0.049 175.951 175.900 0.167 0.000 0.976 34 Y CA -0.990 57.280 58.100 0.284 0.000 1.137 34 Y CB 1.488 40.161 38.460 0.354 0.000 1.172 34 Y HN 0.414 nan 8.280 nan 0.000 0.478 35 I N 5.365 126.088 120.570 0.255 0.000 2.354 35 I HA 0.342 4.512 4.170 0.000 0.000 0.292 35 I C -1.109 175.035 176.117 0.045 0.000 0.989 35 I CA -0.960 60.395 61.300 0.092 0.000 1.188 35 I CB 1.709 39.734 38.000 0.043 0.000 1.342 35 I HN 0.331 nan 8.210 nan 0.000 0.457 36 L N 7.706 128.861 121.223 -0.114 0.000 2.381 36 L HA 0.561 4.901 4.340 0.000 0.000 0.274 36 L C -1.212 175.580 176.870 -0.130 0.000 0.988 36 L CA -0.142 54.566 54.840 -0.220 0.000 0.824 36 L CB 1.627 43.305 42.059 -0.635 0.000 1.263 36 L HN 0.728 nan 8.230 nan 0.000 0.410 37 C N 5.514 124.776 119.300 -0.064 0.000 2.319 37 C HA 0.811 5.271 4.460 0.000 0.000 0.323 37 C C -0.479 174.525 174.990 0.023 0.000 1.277 37 C CA -0.488 58.506 59.018 -0.039 0.000 1.517 37 C CB 0.715 28.424 27.740 -0.051 0.000 2.206 37 C HN 0.647 nan 8.230 nan 0.000 0.486 38 V N 7.310 127.224 119.914 0.001 0.000 2.394 38 V HA 0.499 4.619 4.120 0.000 0.000 0.282 38 V C -0.057 176.081 176.094 0.072 0.000 1.031 38 V CA -0.242 62.057 62.300 -0.002 0.000 0.881 38 V CB 0.828 32.615 31.823 -0.060 0.000 0.982 38 V HN 0.771 nan 8.190 nan 0.000 0.451 39 F N 1.983 121.945 119.950 0.019 0.000 2.492 39 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 39 F C -0.047 175.785 175.800 0.053 0.000 1.079 39 F CA -1.269 56.754 58.000 0.038 0.000 0.967 39 F CB 1.234 40.267 39.000 0.055 0.000 1.169 39 F HN 0.237 nan 8.300 nan 0.000 0.472 40 K N 3.401 123.873 120.400 0.119 0.000 2.257 40 K HA 0.182 4.502 4.320 0.000 0.000 0.270 40 K C -0.454 176.167 176.600 0.035 0.000 1.098 40 K CA -0.534 55.728 56.287 -0.041 0.000 0.943 40 K CB 0.074 32.554 32.500 -0.034 0.000 1.316 40 K HN 0.840 nan 8.250 nan 0.000 0.447 48 S N 0.720 116.416 115.700 -0.006 0.000 2.506 48 S HA 0.634 5.104 4.470 0.000 0.000 0.245 48 S C -0.427 174.171 174.600 -0.003 0.000 1.088 48 S CA -0.256 57.942 58.200 -0.004 0.000 1.099 48 S CB -0.394 62.803 63.200 -0.007 0.000 0.805 48 S HN 0.239 nan 8.310 nan 0.000 0.461 49 L N 2.495 123.718 121.223 -0.001 0.000 2.322 49 L HA 0.494 4.835 4.340 0.000 0.000 0.279 49 L C 1.512 178.382 176.870 0.001 0.000 1.036 49 L CA -0.032 54.808 54.840 -0.000 0.000 0.807 49 L CB 1.398 43.458 42.059 0.001 0.000 1.226 49 L HN 0.430 nan 8.230 nan 0.000 0.433 50 S N 1.945 117.646 115.700 0.001 0.000 2.436 50 S HA 0.085 4.555 4.470 0.000 0.000 0.228 50 S C 0.467 175.068 174.600 0.002 0.000 1.014 50 S CA 0.242 58.443 58.200 0.002 0.000 0.950 50 S CB -0.237 62.964 63.200 0.001 0.000 0.784 50 S HN 0.597 nan 8.310 nan 0.000 0.504 51 M N -0.139 119.462 119.600 0.003 0.000 2.550 51 M HA 0.852 5.332 4.480 0.000 0.000 0.292 51 M C -0.717 175.586 176.300 0.004 0.000 1.221 51 M CA -1.175 54.127 55.300 0.003 0.000 0.873 51 M CB 1.852 34.453 32.600 0.003 0.000 1.727 51 M HN -0.039 nan 8.290 nan 0.000 0.459 52 A N 2.023 124.846 122.820 0.005 0.000 2.483 52 A HA 0.413 4.733 4.320 0.000 0.000 0.238 52 A C -0.048 177.540 177.584 0.006 0.000 1.070 52 A CA -0.243 51.798 52.037 0.007 0.000 0.770 52 A CB 0.153 19.157 19.000 0.008 0.000 1.008 52 A HN 0.917 nan 8.150 nan 0.000 0.497 53 R N 1.475 121.980 120.500 0.007 0.000 2.590 53 R HA 0.288 4.628 4.340 0.000 0.000 0.274 53 R C -2.250 174.054 176.300 0.007 0.000 1.061 53 R CA -0.978 55.126 56.100 0.007 0.000 1.081 53 R CB -0.212 30.092 30.300 0.008 0.000 0.984 53 R HN 0.514 nan 8.270 nan 0.000 0.448 54 P HA -0.063 nan 4.420 nan 0.000 0.268 54 P C 0.155 177.458 177.300 0.005 0.000 1.205 54 P CA -0.022 63.081 63.100 0.005 0.000 0.771 54 P CB 0.652 32.354 31.700 0.003 0.000 0.858 55 E N 1.710 121.913 120.200 0.005 0.000 2.118 55 E HA -0.318 4.032 4.350 0.000 0.000 0.195 55 E C 1.688 178.291 176.600 0.004 0.000 0.992 55 E CA 1.175 57.578 56.400 0.006 0.000 0.804 55 E CB 0.026 29.729 29.700 0.005 0.000 0.741 55 E HN 0.503 nan 8.360 nan 0.000 0.458 56 Q N 0.065 119.866 119.800 0.002 0.000 2.152 56 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 56 Q C 0.719 176.718 176.000 -0.000 0.000 0.985 56 Q CA 1.023 56.826 55.803 0.000 0.000 0.863 56 Q CB 0.008 28.746 28.738 -0.001 0.000 0.904 56 Q HN 0.257 nan 8.270 nan 0.000 0.422 61 D N 0.485 120.922 120.400 0.061 0.000 2.178 61 D HA -0.144 4.496 4.640 0.000 0.000 0.201 61 D C 1.443 177.734 176.300 -0.013 0.000 0.980 61 D CA 1.515 55.572 54.000 0.095 0.000 0.842 61 D CB 0.109 41.003 40.800 0.157 0.000 0.948 61 D HN 0.610 nan 8.370 nan 0.000 0.472 62 D N 0.702 121.083 120.400 -0.031 0.000 2.178 62 D HA -0.097 4.543 4.640 0.000 0.000 0.202 62 D C 1.882 178.123 176.300 -0.099 0.000 0.974 62 D CA 1.232 55.182 54.000 -0.083 0.000 0.841 62 D CB -0.500 40.274 40.800 -0.044 0.000 0.953 62 D HN 0.156 nan 8.370 nan 0.000 0.478 63 A N 1.007 123.796 122.820 -0.051 0.000 1.898 63 A HA -0.021 4.299 4.320 0.000 0.000 0.216 63 A C 2.599 180.172 177.584 -0.019 0.000 1.181 63 A CA 1.099 53.117 52.037 -0.033 0.000 0.620 63 A CB -0.869 18.120 19.000 -0.018 0.000 0.819 63 A HN 0.275 nan 8.150 nan 0.000 0.442 64 L N -0.797 120.415 121.223 -0.018 0.000 2.093 64 L HA -0.160 4.180 4.340 0.000 0.000 0.208 64 L C 2.618 179.372 176.870 -0.193 0.000 1.085 64 L CA 1.771 56.634 54.840 0.038 0.000 0.755 64 L CB -0.379 41.770 42.059 0.151 0.000 0.904 64 L HN 0.456 nan 8.230 nan 0.000 0.435 65 K N 0.212 120.259 120.400 -0.588 0.000 2.025 65 K HA -0.192 4.128 4.320 0.000 0.000 0.207 65 K C 1.670 178.044 176.600 -0.377 0.000 1.049 65 K CA 1.707 57.409 56.287 -0.975 0.000 0.933 65 K CB 0.042 31.943 32.500 -0.998 0.000 0.714 65 K HN 0.171 nan 8.250 nan 0.000 0.438 66 D N -0.296 119.984 120.400 -0.200 0.000 2.149 66 D HA -0.194 4.447 4.640 0.000 0.000 0.198 66 D C 1.662 177.966 176.300 0.007 0.000 0.990 66 D CA 0.963 54.916 54.000 -0.079 0.000 0.839 66 D CB -0.294 40.480 40.800 -0.042 0.000 0.948 66 D HN 0.278 nan 8.370 nan 0.000 0.460 67 Y N 1.502 121.741 120.300 -0.102 0.000 2.200 67 Y HA -0.076 4.474 4.550 -0.000 0.000 0.290 67 Y C 2.192 178.069 175.900 -0.037 0.000 1.137 67 Y CA 1.297 59.364 58.100 -0.055 0.000 1.163 67 Y CB -0.677 37.762 38.460 -0.035 0.000 0.988 67 Y HN -0.056 nan 8.280 nan 0.000 0.518 68 A N -0.687 122.027 122.820 -0.177 0.000 1.933 68 A HA -0.186 4.134 4.320 0.000 0.000 0.218 68 A C 2.254 179.758 177.584 -0.133 0.000 1.175 68 A CA 2.317 54.238 52.037 -0.193 0.000 0.628 68 A CB -1.323 17.686 19.000 0.016 0.000 0.814 68 A HN 0.507 nan 8.150 nan 0.000 0.444 69 T N -0.409 114.085 114.554 -0.100 0.000 2.746 69 T HA -0.146 4.204 4.350 0.000 0.000 0.267 69 T C 1.885 176.544 174.700 -0.067 0.000 1.039 69 T CA 1.738 63.795 62.100 -0.071 0.000 1.142 69 T CB -0.240 68.588 68.868 -0.067 0.000 0.866 69 T HN 0.731 nan 8.240 nan 0.000 0.444 70 E N 1.105 121.273 120.200 -0.055 0.000 2.085 70 E HA -0.113 4.237 4.350 0.000 0.000 0.194 70 E C 1.967 178.528 176.600 -0.065 0.000 0.994 70 E CA 1.223 57.606 56.400 -0.029 0.000 0.801 70 E CB -0.549 29.179 29.700 0.047 0.000 0.743 70 E HN 0.548 nan 8.360 nan 0.000 0.453 71 I N 0.480 120.960 120.570 -0.149 0.000 2.179 71 I HA -0.256 3.914 4.170 0.000 0.000 0.242 71 I C 2.462 178.519 176.117 -0.101 0.000 1.088 71 I CA 1.121 62.323 61.300 -0.162 0.000 1.357 71 I CB -0.428 37.396 38.000 -0.293 0.000 1.051 71 I HN 0.261 nan 8.210 nan 0.000 0.409 72 A N 0.310 123.074 122.820 -0.093 0.000 1.877 72 A HA -0.139 4.181 4.320 0.000 0.000 0.216 72 A C 2.427 179.975 177.584 -0.059 0.000 1.186 72 A CA 1.695 53.693 52.037 -0.065 0.000 0.620 72 A CB -0.958 18.010 19.000 -0.054 0.000 0.822 72 A HN 0.230 nan 8.150 nan 0.000 0.443 73 V N -0.164 119.714 119.914 -0.060 0.000 2.343 73 V HA -0.278 3.842 4.120 0.000 0.000 0.247 73 V C 2.745 178.815 176.094 -0.039 0.000 1.051 73 V CA 2.364 64.633 62.300 -0.052 0.000 1.036 73 V CB -0.749 31.046 31.823 -0.047 0.000 0.654 73 V HN 0.710 nan 8.190 nan 0.000 0.451 74 Q N 0.570 120.349 119.800 -0.034 0.000 2.084 74 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 74 Q C 2.133 178.120 176.000 -0.022 0.000 0.978 74 Q CA 2.259 58.048 55.803 -0.023 0.000 0.844 74 Q CB -0.586 28.142 28.738 -0.018 0.000 0.898 74 Q HN 0.595 nan 8.270 nan 0.000 0.426 75 A N 0.573 123.375 122.820 -0.029 0.000 1.902 75 A HA -0.203 4.117 4.320 0.000 0.000 0.217 75 A C 2.060 179.634 177.584 -0.016 0.000 1.181 75 A CA 1.741 53.765 52.037 -0.022 0.000 0.623 75 A CB -0.658 18.326 19.000 -0.027 0.000 0.818 75 A HN 0.428 nan 8.150 nan 0.000 0.443 76 K N -0.811 119.575 120.400 -0.024 0.000 2.026 76 K HA -0.145 4.175 4.320 0.000 0.000 0.208 76 K C 1.983 178.573 176.600 -0.017 0.000 1.048 76 K CA 1.905 58.179 56.287 -0.022 0.000 0.929 76 K CB -0.388 32.085 32.500 -0.045 0.000 0.713 76 K HN 0.412 nan 8.250 nan 0.000 0.439 77 T N 0.647 115.189 114.554 -0.019 0.000 2.746 77 T HA -0.145 4.205 4.350 0.000 0.000 0.267 77 T C 1.830 176.526 174.700 -0.007 0.000 1.039 77 T CA 1.591 63.683 62.100 -0.014 0.000 1.142 77 T CB -0.226 68.633 68.868 -0.015 0.000 0.866 77 T HN 0.234 nan 8.240 nan 0.000 0.444 78 R N 1.656 122.152 120.500 -0.006 0.000 2.092 78 R HA 0.161 4.501 4.340 0.000 0.000 0.231 78 R C 2.362 178.663 176.300 0.002 0.000 1.119 78 R CA 1.546 57.644 56.100 -0.002 0.000 0.970 78 R CB -0.999 29.299 30.300 -0.003 0.000 0.864 78 R HN 0.333 nan 8.270 nan 0.000 0.440 79 A N -0.885 121.937 122.820 0.003 0.000 1.908 79 A HA -0.156 4.164 4.320 0.000 0.000 0.218 79 A C 2.186 179.777 177.584 0.012 0.000 1.181 79 A CA 2.157 54.201 52.037 0.010 0.000 0.627 79 A CB -1.014 17.996 19.000 0.017 0.000 0.818 79 A HN 0.450 nan 8.150 nan 0.000 0.445 80 T N -0.281 114.277 114.554 0.007 0.000 2.857 80 T HA -0.077 4.273 4.350 0.000 0.000 0.266 80 T C 1.708 176.411 174.700 0.006 0.000 1.048 80 T CA 1.433 63.538 62.100 0.007 0.000 1.139 80 T CB -0.204 68.666 68.868 0.003 0.000 0.874 80 T HN 0.653 nan 8.240 nan 0.000 0.455 81 E N 0.799 121.001 120.200 0.004 0.000 2.153 81 E HA -0.028 4.322 4.350 0.000 0.000 0.194 81 E C 1.768 178.372 176.600 0.006 0.000 0.988 81 E CA 0.795 57.197 56.400 0.004 0.000 0.811 81 E CB -0.178 29.524 29.700 0.002 0.000 0.746 81 E HN 0.431 nan 8.360 nan 0.000 0.466 82 L N -0.953 120.275 121.223 0.008 0.000 2.599 82 L HA 0.130 4.470 4.340 0.000 0.000 0.230 82 L C 1.416 178.293 176.870 0.012 0.000 1.141 82 L CA 0.500 55.346 54.840 0.009 0.000 0.877 82 L CB 0.344 42.408 42.059 0.009 0.000 1.009 82 L HN 0.327 nan 8.230 nan 0.000 0.447 83 G N -0.799 108.009 108.800 0.013 0.000 2.273 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.162 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.162 83 G C 0.092 175.004 174.900 0.020 0.000 1.006 83 G CA -0.398 44.711 45.100 0.016 0.000 0.704 83 G HN -0.016 nan 8.290 nan 0.000 0.487 84 V N 2.708 122.635 119.914 0.022 0.000 2.508 84 V HA 0.355 4.475 4.120 0.000 0.000 0.281 84 V C -1.488 174.621 176.094 0.026 0.000 1.041 84 V CA -1.147 61.170 62.300 0.029 0.000 1.016 84 V CB 1.029 32.873 31.823 0.035 0.000 0.984 84 V HN 0.116 nan 8.190 nan 0.000 0.478 85 P HA 0.044 nan 4.420 nan 0.000 0.265 85 P C 0.656 177.970 177.300 0.023 0.000 1.187 85 P CA 0.250 63.364 63.100 0.024 0.000 0.766 85 P CB 0.700 32.417 31.700 0.028 0.000 0.820 86 A N 3.904 126.732 122.820 0.014 0.000 1.940 86 A HA -0.228 4.092 4.320 0.000 0.000 0.219 86 A C 1.560 179.148 177.584 0.007 0.000 1.176 86 A CA 2.171 54.211 52.037 0.005 0.000 0.631 86 A CB -1.171 17.827 19.000 -0.002 0.000 0.814 86 A HN 0.640 nan 8.150 nan 0.000 0.446 87 D N -1.059 119.350 120.400 0.015 0.000 2.347 87 D HA -0.052 4.588 4.640 0.000 0.000 0.215 87 D C 1.388 177.715 176.300 0.044 0.000 0.976 87 D CA 0.677 54.689 54.000 0.021 0.000 0.884 87 D CB -0.150 40.663 40.800 0.021 0.000 0.915 87 D HN 0.248 nan 8.370 nan 0.000 0.526 88 K N 0.084 120.516 120.400 0.054 0.000 2.379 88 K HA 0.145 4.465 4.320 0.000 0.000 0.194 88 K C 0.134 176.802 176.600 0.114 0.000 1.031 88 K CA -0.019 56.321 56.287 0.088 0.000 1.037 88 K CB 1.006 33.553 32.500 0.078 0.000 0.824 88 K HN 0.170 nan 8.250 nan 0.000 0.516 89 V N 1.722 121.678 119.914 0.071 0.000 2.417 89 V HA 0.368 4.488 4.120 0.000 0.000 0.291 89 V C -1.088 175.000 176.094 -0.009 0.000 1.024 89 V CA -0.835 61.504 62.300 0.066 0.000 0.861 89 V CB 1.215 33.064 31.823 0.044 0.000 0.985 89 V HN 0.099 nan 8.190 nan 0.000 0.436 90 R N 4.981 125.452 120.500 -0.048 0.000 2.599 90 R HA 0.816 5.156 4.340 0.000 0.000 0.295 90 R C -0.702 175.432 176.300 -0.277 0.000 0.963 90 R CA -0.423 55.520 56.100 -0.263 0.000 0.883 90 R CB 2.182 32.212 30.300 -0.451 0.000 1.171 90 R HN 0.834 nan 8.270 nan 0.000 0.450 91 A N 3.345 125.921 122.820 -0.407 0.000 2.305 91 A HA 0.767 5.087 4.320 0.000 0.000 0.322 91 A C -1.065 176.201 177.584 -0.530 0.000 1.187 91 A CA -0.390 51.481 52.037 -0.276 0.000 0.825 91 A CB 0.445 19.343 19.000 -0.171 0.000 1.164 91 A HN 0.595 nan 8.150 nan 0.000 0.498 92 F N 0.921 120.826 119.950 -0.077 0.000 2.565 92 F HA 0.578 5.105 4.527 -0.000 0.000 0.313 92 F C -0.222 175.559 175.800 -0.033 0.000 1.091 92 F CA -0.781 57.204 58.000 -0.025 0.000 0.915 92 F CB 2.617 41.642 39.000 0.043 0.000 1.208 92 F HN 0.302 nan 8.300 nan 0.000 0.453 93 V N 2.921 122.959 119.914 0.206 0.000 2.531 93 V HA 0.530 4.650 4.120 0.000 0.000 0.301 93 V C -0.590 175.669 176.094 0.275 0.000 1.034 93 V CA -1.018 61.402 62.300 0.199 0.000 0.865 93 V CB 1.956 33.873 31.823 0.156 0.000 0.995 93 V HN 0.669 nan 8.190 nan 0.000 0.424 94 K N 2.324 122.863 120.400 0.231 0.000 2.469 94 K HA 0.671 4.991 4.320 0.000 0.000 0.254 94 K C -0.151 176.288 176.600 -0.268 0.000 0.939 94 K CA -0.713 55.637 56.287 0.104 0.000 0.812 94 K CB 2.871 35.419 32.500 0.080 0.000 1.301 94 K HN 0.848 nan 8.250 nan 0.000 0.433 95 G N 0.173 108.668 108.800 -0.508 0.000 2.348 95 G HA2 0.680 4.640 3.960 0.000 0.000 0.312 95 G HA3 0.680 4.640 3.960 0.000 0.000 0.312 95 G C -0.100 174.624 174.900 -0.293 0.000 1.126 95 G CA 0.070 44.577 45.100 -0.989 0.000 0.865 95 G HN 0.745 nan 8.290 nan 0.000 0.474 96 G N 1.037 109.725 108.800 -0.187 0.000 2.332 96 G HA2 0.119 4.079 3.960 0.000 0.000 0.265 96 G HA3 0.119 4.079 3.960 0.000 0.000 0.265 96 G C -0.858 173.967 174.900 -0.123 0.000 1.329 96 G CA -1.144 43.931 45.100 -0.041 0.000 0.949 96 G HN 0.701 nan 8.290 nan 0.000 0.476 97 R N 1.336 121.792 120.500 -0.073 0.000 2.216 97 R HA 0.305 4.645 4.340 0.000 0.000 0.332 97 R C -1.769 174.502 176.300 -0.049 0.000 1.056 97 R CA -1.303 54.756 56.100 -0.068 0.000 0.901 97 R CB 1.653 31.926 30.300 -0.044 0.000 1.039 97 R HN 0.177 nan 8.270 nan 0.000 0.456 98 P HA -0.283 nan 4.420 nan 0.000 0.214 98 P C 1.322 178.608 177.300 -0.025 0.000 1.169 98 P CA 1.769 64.846 63.100 -0.039 0.000 0.908 98 P CB 0.160 31.841 31.700 -0.031 0.000 0.791 99 S N -0.363 115.326 115.700 -0.018 0.000 2.359 99 S HA -0.224 4.246 4.470 0.000 0.000 0.224 99 S C 2.130 176.731 174.600 0.002 0.000 1.035 99 S CA 1.496 59.691 58.200 -0.008 0.000 1.018 99 S CB -1.116 62.080 63.200 -0.007 0.000 0.876 99 S HN 0.007 nan 8.310 nan 0.000 0.448 100 R N 1.625 122.124 120.500 -0.001 0.000 2.073 100 R HA -0.036 4.304 4.340 0.000 0.000 0.234 100 R C 2.270 178.582 176.300 0.020 0.000 1.134 100 R CA 2.182 58.287 56.100 0.008 0.000 0.952 100 R CB -1.336 28.965 30.300 0.001 0.000 0.850 100 R HN 0.477 nan 8.270 nan 0.000 0.433 101 T N 0.877 115.438 114.554 0.012 0.000 2.746 101 T HA -0.090 4.260 4.350 0.000 0.000 0.267 101 T C 1.831 176.571 174.700 0.067 0.000 1.039 101 T CA 1.668 63.786 62.100 0.031 0.000 1.142 101 T CB -0.224 68.643 68.868 -0.002 0.000 0.866 101 T HN 0.167 nan 8.240 nan 0.000 0.444 102 I N 0.781 121.370 120.570 0.031 0.000 2.163 102 I HA -0.186 3.984 4.170 0.000 0.000 0.243 102 I C 2.498 178.677 176.117 0.104 0.000 1.085 102 I CA 1.090 62.412 61.300 0.038 0.000 1.347 102 I CB -0.456 37.541 38.000 -0.005 0.000 1.044 102 I HN 0.092 nan 8.210 nan 0.000 0.408 103 V N 0.609 120.569 119.914 0.076 0.000 2.295 103 V HA -0.292 3.828 4.120 0.000 0.000 0.246 103 V C 2.605 178.756 176.094 0.095 0.000 1.049 103 V CA 2.028 64.382 62.300 0.089 0.000 1.024 103 V CB -0.786 31.072 31.823 0.058 0.000 0.648 103 V HN 0.405 nan 8.190 nan 0.000 0.447 104 R N -0.564 119.979 120.500 0.072 0.000 2.096 104 R HA -0.241 4.099 4.340 0.000 0.000 0.240 104 R C 2.266 178.598 176.300 0.054 0.000 1.139 104 R CA 2.311 58.437 56.100 0.044 0.000 0.952 104 R CB -0.488 29.835 30.300 0.039 0.000 0.854 104 R HN 0.481 nan 8.270 nan 0.000 0.436 105 F N 0.771 120.697 119.950 -0.039 0.000 2.102 105 F HA -0.171 4.357 4.527 0.000 0.000 0.298 105 F C 2.201 177.970 175.800 -0.051 0.000 1.105 105 F CA 1.739 59.702 58.000 -0.062 0.000 1.239 105 F CB -0.416 38.544 39.000 -0.067 0.000 0.991 105 F HN 0.159 nan 8.300 nan 0.000 0.474 106 A N 0.382 123.360 122.820 0.263 0.000 1.908 106 A HA -0.232 4.088 4.320 0.000 0.000 0.218 106 A C 2.315 179.962 177.584 0.104 0.000 1.181 106 A CA 1.879 54.050 52.037 0.224 0.000 0.627 106 A CB -0.869 18.285 19.000 0.256 0.000 0.818 106 A HN 0.501 nan 8.150 nan 0.000 0.445 107 R N -0.350 120.113 120.500 -0.062 0.000 2.061 107 R HA -0.098 4.242 4.340 0.000 0.000 0.230 107 R C 2.240 178.353 176.300 -0.310 0.000 1.140 107 R CA 1.674 57.529 56.100 -0.408 0.000 0.940 107 R CB -0.288 29.841 30.300 -0.285 0.000 0.839 107 R HN 0.456 nan 8.270 nan 0.000 0.429 108 K N -0.091 120.165 120.400 -0.240 0.000 2.020 108 K HA -0.134 4.186 4.320 0.000 0.000 0.212 108 K C 1.945 178.374 176.600 -0.285 0.000 1.050 108 K CA 1.378 57.517 56.287 -0.246 0.000 0.929 108 K CB -0.049 32.298 32.500 -0.254 0.000 0.714 108 K HN 0.121 nan 8.250 nan 0.000 0.443 109 R N 1.077 121.335 120.500 -0.403 0.000 2.323 109 R HA 0.007 4.347 4.340 0.000 0.000 0.198 109 R C -0.207 175.930 176.300 -0.272 0.000 0.988 109 R CA 0.288 56.145 56.100 -0.406 0.000 1.041 109 R CB -0.327 29.558 30.300 -0.691 0.000 0.926 109 R HN 0.358 nan 8.270 nan 0.000 0.476 110 E N -0.117 119.971 120.200 -0.187 0.000 2.320 110 E HA -0.203 4.147 4.350 0.000 0.000 0.234 110 E C -0.711 175.860 176.600 -0.050 0.000 1.183 110 E CA 0.342 56.688 56.400 -0.090 0.000 0.713 110 E CB -1.952 27.696 29.700 -0.088 0.000 1.226 110 E HN 0.279 nan 8.360 nan 0.000 0.382 111 C N 1.236 120.534 119.300 -0.003 0.000 2.527 111 C HA 0.115 4.575 4.460 0.000 0.000 0.396 111 C C 1.508 176.528 174.990 0.050 0.000 1.289 111 C CA 0.080 59.092 59.018 -0.010 0.000 2.047 111 C CB 0.350 28.096 27.740 0.010 0.000 2.568 111 C HN 0.504 nan 8.230 nan 0.000 0.573 112 D N 0.651 121.064 120.400 0.022 0.000 2.363 112 D HA 0.306 4.946 4.640 0.000 0.000 0.214 112 D C -0.280 176.026 176.300 0.011 0.000 1.093 112 D CA 0.034 54.064 54.000 0.049 0.000 0.837 112 D CB 0.036 40.931 40.800 0.157 0.000 0.948 112 D HN 0.304 nan 8.370 nan 0.000 0.507 113 L N 0.241 121.385 121.223 -0.131 0.000 2.565 113 L HA 0.464 4.804 4.340 0.000 0.000 0.261 113 L C -1.836 174.913 176.870 -0.202 0.000 0.932 113 L CA -0.927 53.727 54.840 -0.309 0.000 0.878 113 L CB 2.335 43.916 42.059 -0.797 0.000 1.333 113 L HN -0.169 nan 8.230 nan 0.000 0.409 114 V N 5.165 124.977 119.914 -0.170 0.000 2.417 114 V HA 0.621 4.741 4.120 0.000 0.000 0.291 114 V C -0.546 175.475 176.094 -0.122 0.000 1.024 114 V CA -0.658 61.579 62.300 -0.104 0.000 0.861 114 V CB 1.845 33.632 31.823 -0.061 0.000 0.985 114 V HN 0.508 nan 8.190 nan 0.000 0.436 115 V N 6.846 126.700 119.914 -0.100 0.000 2.357 115 V HA 0.561 4.681 4.120 0.000 0.000 0.284 115 V C -0.274 175.786 176.094 -0.057 0.000 1.018 115 V CA -0.373 61.874 62.300 -0.088 0.000 0.841 115 V CB 1.548 33.316 31.823 -0.091 0.000 0.991 115 V HN 0.753 nan 8.190 nan 0.000 0.437 116 I N 2.790 123.331 120.570 -0.049 0.000 2.730 116 I HA 0.801 4.971 4.170 0.000 0.000 0.298 116 I C 0.756 176.855 176.117 -0.029 0.000 1.089 116 I CA -0.495 60.783 61.300 -0.037 0.000 1.041 116 I CB 2.065 40.044 38.000 -0.034 0.000 1.235 116 I HN 0.710 nan 8.210 nan 0.000 0.423 117 G N 3.687 112.473 108.800 -0.024 0.000 2.491 117 G HA2 0.367 4.327 3.960 0.000 0.000 0.242 117 G HA3 0.367 4.327 3.960 0.000 0.000 0.242 117 G C 0.738 175.629 174.900 -0.015 0.000 1.266 117 G CA 0.246 45.336 45.100 -0.018 0.000 0.844 117 G HN 0.931 nan 8.290 nan 0.000 0.571 118 A N 1.581 124.394 122.820 -0.012 0.000 1.930 118 A HA 0.082 4.402 4.320 0.000 0.000 0.217 118 A C 1.361 178.941 177.584 -0.007 0.000 1.175 118 A CA 1.159 53.191 52.037 -0.009 0.000 0.627 118 A CB -0.096 18.899 19.000 -0.007 0.000 0.815 118 A HN 0.686 nan 8.150 nan 0.000 0.443 119 Q N -2.928 116.869 119.800 -0.005 0.000 2.496 119 Q HA 0.558 4.898 4.340 0.000 0.000 0.286 119 Q C 0.146 176.145 176.000 -0.002 0.000 1.103 119 Q CA -0.290 55.511 55.803 -0.003 0.000 0.813 119 Q CB 2.040 30.778 28.738 -0.000 0.000 1.444 119 Q HN 0.324 nan 8.270 nan 0.000 0.443 120 G N -0.627 108.174 108.800 0.002 0.000 3.340 120 G HA2 0.152 4.112 3.960 0.000 0.000 0.176 120 G HA3 0.152 4.112 3.960 0.000 0.000 0.176 120 G C 0.551 175.458 174.900 0.012 0.000 1.103 120 G CA 0.269 45.372 45.100 0.004 0.000 0.779 120 G HN 0.610 nan 8.290 nan 0.000 0.673 121 T N -1.617 112.949 114.554 0.020 0.000 3.113 121 T HA 0.041 4.391 4.350 0.000 0.000 0.263 121 T C 1.153 175.867 174.700 0.024 0.000 1.143 121 T CA 1.418 63.537 62.100 0.031 0.000 1.090 121 T CB -0.190 68.707 68.868 0.049 0.000 0.922 121 T HN 0.326 nan 8.240 nan 0.000 0.521 122 N N 0.416 119.126 118.700 0.016 0.000 2.184 122 N HA 0.330 5.070 4.740 0.000 0.000 0.206 122 N C 1.091 176.606 175.510 0.009 0.000 1.151 122 N CA -0.322 52.735 53.050 0.012 0.000 0.878 122 N CB 0.514 39.007 38.487 0.010 0.000 1.014 122 N HN 0.469 nan 8.380 nan 0.000 0.512 130 G N 0.515 109.313 108.800 -0.004 0.000 2.554 130 G HA2 0.246 4.206 3.960 0.000 0.000 0.238 130 G HA3 0.246 4.206 3.960 0.000 0.000 0.238 130 G C 1.096 175.993 174.900 -0.004 0.000 1.259 130 G CA 0.321 45.419 45.100 -0.003 0.000 0.843 130 G HN 0.848 nan 8.290 nan 0.000 0.582 131 S N 0.755 116.452 115.700 -0.004 0.000 2.382 131 S HA -0.169 4.301 4.470 0.000 0.000 0.228 131 S C 2.190 176.786 174.600 -0.006 0.000 1.027 131 S CA 1.408 59.605 58.200 -0.004 0.000 0.991 131 S CB -0.312 62.885 63.200 -0.004 0.000 0.823 131 S HN 0.308 nan 8.310 nan 0.000 0.469 132 V N 2.491 122.400 119.914 -0.007 0.000 2.379 132 V HA -0.017 4.103 4.120 0.000 0.000 0.245 132 V C 3.145 179.234 176.094 -0.010 0.000 1.044 132 V CA 1.440 63.735 62.300 -0.009 0.000 1.036 132 V CB -1.499 30.316 31.823 -0.012 0.000 0.664 132 V HN 0.652 nan 8.190 nan 0.000 0.453 133 A N -0.558 122.256 122.820 -0.010 0.000 1.908 133 A HA -0.330 3.990 4.320 0.000 0.000 0.218 133 A C 2.255 179.834 177.584 -0.010 0.000 1.181 133 A CA 2.279 54.309 52.037 -0.012 0.000 0.627 133 A CB -0.582 18.410 19.000 -0.012 0.000 0.818 133 A HN 0.598 nan 8.150 nan 0.000 0.445 134 Q N -0.614 119.181 119.800 -0.007 0.000 2.061 134 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 134 Q C 2.318 178.316 176.000 -0.004 0.000 0.984 134 Q CA 1.842 57.642 55.803 -0.005 0.000 0.846 134 Q CB -0.087 28.648 28.738 -0.004 0.000 0.902 134 Q HN 0.674 nan 8.270 nan 0.000 0.421 135 R N -0.763 119.734 120.500 -0.004 0.000 2.075 135 R HA -0.092 4.248 4.340 0.000 0.000 0.232 135 R C 2.336 178.636 176.300 0.001 0.000 1.126 135 R CA 1.427 57.526 56.100 -0.001 0.000 0.963 135 R CB -0.190 30.109 30.300 -0.002 0.000 0.858 135 R HN 0.144 nan 8.270 nan 0.000 0.435 136 V N 0.871 120.784 119.914 -0.002 0.000 2.358 136 V HA -0.220 3.900 4.120 0.000 0.000 0.246 136 V C 2.381 178.472 176.094 -0.004 0.000 1.047 136 V CA 1.934 64.234 62.300 0.000 0.000 1.035 136 V CB -0.704 31.116 31.823 -0.005 0.000 0.658 136 V HN 0.419 nan 8.190 nan 0.000 0.452 137 A N 0.519 123.334 122.820 -0.009 0.000 1.940 137 A HA -0.120 4.200 4.320 0.000 0.000 0.219 137 A C 2.377 179.956 177.584 -0.008 0.000 1.176 137 A CA 2.078 54.107 52.037 -0.013 0.000 0.631 137 A CB -1.103 17.890 19.000 -0.012 0.000 0.814 137 A HN 0.540 nan 8.150 nan 0.000 0.446 138 G N -0.739 108.060 108.800 -0.002 0.000 2.396 138 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 138 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 138 G C 1.758 176.662 174.900 0.007 0.000 1.166 138 G CA 1.539 46.640 45.100 0.001 0.000 0.793 138 G HN 0.911 nan 8.290 nan 0.000 0.533 139 S N -0.390 115.316 115.700 0.011 0.000 2.523 139 S HA 0.621 5.091 4.470 0.000 0.000 0.217 139 S C 1.140 175.762 174.600 0.038 0.000 0.996 139 S CA 0.466 58.679 58.200 0.021 0.000 0.921 139 S CB 0.333 63.545 63.200 0.019 0.000 0.829 139 S HN 0.513 nan 8.310 nan 0.000 0.495 140 A N 2.326 125.164 122.820 0.030 0.000 2.425 140 A HA 0.437 4.757 4.320 0.000 0.000 0.249 140 A C 0.955 178.563 177.584 0.041 0.000 1.084 140 A CA 0.147 52.211 52.037 0.046 0.000 0.781 140 A CB -0.158 18.841 19.000 -0.001 0.000 1.019 140 A HN 0.777 nan 8.150 nan 0.000 0.490 141 H N -0.191 118.880 119.070 0.002 0.000 2.495 141 H HA 0.098 4.654 4.556 0.000 0.000 0.287 141 H C 0.642 175.974 175.328 0.007 0.000 1.033 141 H CA 0.761 56.810 56.048 0.001 0.000 1.307 141 H CB -0.561 29.198 29.762 -0.005 0.000 1.401 141 H HN 0.734 nan 8.280 nan 0.000 0.555 142 C N -1.359 117.564 119.300 -0.630 0.000 2.710 142 C HA 0.651 5.111 4.460 0.000 0.000 0.367 142 C C -2.446 172.427 174.990 -0.195 0.000 1.315 142 C CA -2.649 56.096 59.018 -0.456 0.000 1.764 142 C CB 1.679 29.051 27.740 -0.614 0.000 2.182 142 C HN 0.170 nan 8.230 nan 0.000 0.491 143 P HA 0.322 nan 4.420 nan 0.000 0.268 143 P C -0.907 176.335 177.300 -0.095 0.000 1.205 143 P CA 0.111 63.181 63.100 -0.049 0.000 0.771 143 P CB 0.360 32.086 31.700 0.043 0.000 0.858 144 V N 4.323 124.194 119.914 -0.071 0.000 2.407 144 V HA 0.206 4.326 4.120 0.000 0.000 0.291 144 V C -0.125 175.928 176.094 -0.068 0.000 1.018 144 V CA -0.697 61.557 62.300 -0.077 0.000 0.842 144 V CB 1.522 33.314 31.823 -0.052 0.000 0.996 144 V HN 0.356 nan 8.190 nan 0.000 0.426 145 L N 7.150 128.318 121.223 -0.092 0.000 2.283 145 L HA 0.468 4.808 4.340 0.000 0.000 0.287 145 L C -0.156 176.683 176.870 -0.052 0.000 1.073 145 L CA 0.384 55.181 54.840 -0.071 0.000 0.822 145 L CB 1.185 43.185 42.059 -0.098 0.000 1.186 145 L HN 0.463 nan 8.230 nan 0.000 0.436 146 V N 6.631 126.525 119.914 -0.034 0.000 2.385 146 V HA 0.377 4.497 4.120 0.000 0.000 0.269 146 V C 0.412 176.494 176.094 -0.020 0.000 1.043 146 V CA -0.382 61.903 62.300 -0.026 0.000 0.906 146 V CB 1.188 33.000 31.823 -0.018 0.000 0.995 146 V HN 0.574 nan 8.190 nan 0.000 0.467 147 V N 0.000 119.902 119.914 -0.020 0.000 2.409 147 V HA 0.000 4.120 4.120 0.000 0.000 0.244 147 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 147 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556