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 3k7g_1_B DATA FIRST_RESID 41 DATA SEQUENCE PRKLVPLAYK QFSPNVPEKT LGASGRYEGK IARSSERFKE LTPNYNPDII DATA SEQUENCE FKDEENTGAD RLMTQRCKDR LNSLAISVMN QWPGVKLRVT EGWDEDGHHS DATA SEQUENCE EESLHYEGRA VDITTSDRDR NKYGLLARLA VEAGFDWVYY ESKAHVHCSV DATA SEQUENCE KSEHSAA 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 177.292 177.300 -0.014 0.000 1.155 41 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 41 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 42 R N 0.469 120.960 120.500 -0.014 0.000 2.486 42 R HA 0.596 4.932 4.340 -0.006 0.000 0.286 42 R C 0.208 176.498 176.300 -0.016 0.000 0.999 42 R CA -0.782 55.310 56.100 -0.012 0.000 0.993 42 R CB 0.899 31.193 30.300 -0.009 0.000 1.084 42 R HN 0.447 nan 8.270 nan 0.000 0.487 43 K N 2.656 123.049 120.400 -0.013 0.000 2.412 43 K HA 0.083 4.399 4.320 -0.006 0.000 0.281 43 K C -0.705 175.886 176.600 -0.014 0.000 1.027 43 K CA -0.040 56.239 56.287 -0.014 0.000 0.989 43 K CB 0.372 32.867 32.500 -0.009 0.000 0.935 43 K HN 0.477 nan 8.250 nan 0.000 0.475 44 L N 5.173 126.384 121.223 -0.020 0.000 2.281 44 L HA 0.241 4.578 4.340 -0.006 0.000 0.285 44 L C -0.645 176.222 176.870 -0.006 0.000 1.074 44 L CA -0.960 53.869 54.840 -0.019 0.000 0.817 44 L CB 1.437 43.473 42.059 -0.039 0.000 1.168 44 L HN 0.405 nan 8.230 nan 0.000 0.434 45 V N 5.383 125.299 119.914 0.004 0.000 2.370 45 V HA 0.331 4.448 4.120 -0.006 0.000 0.283 45 V C -1.869 174.242 176.094 0.028 0.000 1.023 45 V CA -1.752 60.557 62.300 0.016 0.000 0.857 45 V CB 1.296 33.126 31.823 0.013 0.000 0.985 45 V HN 0.608 nan 8.190 nan 0.000 0.443 46 P HA 0.168 nan 4.420 nan 0.000 0.269 46 P C -0.534 176.816 177.300 0.083 0.000 1.215 46 P CA -0.413 62.728 63.100 0.069 0.000 0.780 46 P CB 0.830 32.588 31.700 0.097 0.000 0.898 47 L N 1.409 122.692 121.223 0.100 0.000 2.439 47 L HA 0.320 4.656 4.340 -0.006 0.000 0.269 47 L C 1.084 178.120 176.870 0.277 0.000 1.179 47 L CA 0.229 55.157 54.840 0.147 0.000 0.828 47 L CB -0.205 41.941 42.059 0.145 0.000 1.106 47 L HN 0.459 nan 8.230 nan 0.000 0.467 48 A N 2.306 125.241 122.820 0.192 0.000 2.286 48 A HA 0.290 4.607 4.320 -0.006 0.000 0.286 48 A C -0.793 176.818 177.584 0.046 0.000 1.097 48 A CA -0.432 51.695 52.037 0.149 0.000 0.821 48 A CB -0.033 18.998 19.000 0.051 0.000 1.076 48 A HN 0.548 nan 8.150 nan 0.000 0.490 49 Y N 1.403 121.450 120.300 -0.422 0.000 2.805 49 Y HA 0.079 4.627 4.550 -0.004 0.000 0.331 49 Y C 0.988 176.693 175.900 -0.326 0.000 1.241 49 Y CA 1.063 58.673 58.100 -0.817 0.000 1.546 49 Y CB 0.141 38.233 38.460 -0.614 0.000 1.248 49 Y HN 0.835 nan 8.280 nan 0.000 0.559 50 K N 1.911 121.972 120.400 -0.564 0.000 3.553 50 K HA -0.308 4.008 4.320 -0.006 0.000 0.303 50 K C 0.102 176.779 176.600 0.129 0.000 1.327 50 K CA 1.259 57.403 56.287 -0.238 0.000 0.983 50 K CB -1.270 30.983 32.500 -0.412 0.000 1.275 50 K HN 0.934 nan 8.250 nan 0.000 0.453 51 Q N 0.301 120.131 119.800 0.050 0.000 2.373 51 Q HA 0.381 4.717 4.340 -0.006 0.000 0.255 51 Q C -0.353 175.722 176.000 0.125 0.000 0.980 51 Q CA -0.280 55.515 55.803 -0.013 0.000 0.882 51 Q CB 0.441 29.159 28.738 -0.033 0.000 1.249 51 Q HN 0.147 nan 8.270 nan 0.000 0.438 52 F N -0.228 119.704 119.950 -0.030 0.000 2.576 52 F HA 0.710 5.233 4.527 -0.007 0.000 0.313 52 F C -0.802 174.885 175.800 -0.187 0.000 1.078 52 F CA -1.096 56.755 58.000 -0.249 0.000 0.921 52 F CB 1.914 40.577 39.000 -0.562 0.000 1.232 52 F HN 0.340 nan 8.300 nan 0.000 0.459 53 S N 3.035 118.671 115.700 -0.107 0.000 2.571 53 S HA 0.640 5.106 4.470 -0.006 0.000 0.284 53 S C -2.970 171.666 174.600 0.060 0.000 1.128 53 S CA -1.519 56.677 58.200 -0.006 0.000 0.970 53 S CB 1.719 64.909 63.200 -0.016 0.000 1.039 53 S HN 0.571 nan 8.310 nan 0.000 0.485 54 P HA 0.167 nan 4.420 nan 0.000 0.271 54 P C -0.361 177.131 177.300 0.320 0.000 1.233 54 P CA -0.334 62.895 63.100 0.216 0.000 0.789 54 P CB 0.212 32.047 31.700 0.225 0.000 0.951 55 N N 0.341 119.147 118.700 0.177 0.000 2.683 55 N HA 0.082 4.818 4.740 -0.006 0.000 0.256 55 N C -0.028 175.697 175.510 0.359 0.000 1.270 55 N CA -0.316 52.797 53.050 0.105 0.000 0.954 55 N CB -1.147 37.296 38.487 -0.073 0.000 1.289 55 N HN 0.196 nan 8.380 nan 0.000 0.508 56 V N -5.080 115.170 119.914 0.560 0.000 3.102 56 V HA 0.756 4.872 4.120 -0.006 0.000 0.312 56 V C -2.873 173.424 176.094 0.338 0.000 1.135 56 V CA -2.776 59.761 62.300 0.395 0.000 1.022 56 V CB 1.547 33.492 31.823 0.204 0.000 1.056 56 V HN -0.168 nan 8.190 nan 0.000 0.436 57 P HA 0.157 nan 4.420 nan 0.000 0.269 57 P C 0.734 177.649 177.300 -0.641 0.000 1.209 57 P CA 0.199 63.102 63.100 -0.329 0.000 0.776 57 P CB 0.604 32.155 31.700 -0.249 0.000 0.876 58 E N 2.443 121.822 120.200 -1.370 0.000 2.097 58 E HA -0.230 4.116 4.350 -0.006 0.000 0.196 58 E C 0.306 176.459 176.600 -0.746 0.000 1.000 58 E CA 1.369 56.674 56.400 -1.825 0.000 0.804 58 E CB -0.027 28.442 29.700 -2.052 0.000 0.740 58 E HN 0.352 nan 8.360 nan 0.000 0.454 59 K N 1.240 121.342 120.400 -0.496 0.000 2.827 59 K HA 0.072 4.388 4.320 -0.006 0.000 0.222 59 K C -0.322 176.183 176.600 -0.160 0.000 1.114 59 K CA 0.049 56.187 56.287 -0.249 0.000 1.206 59 K CB 0.717 33.113 32.500 -0.172 0.000 1.035 59 K HN 0.174 nan 8.250 nan 0.000 0.464 60 T N -3.271 111.185 114.554 -0.164 0.000 2.944 60 T HA 0.301 4.647 4.350 -0.006 0.000 0.284 60 T C 1.238 175.912 174.700 -0.043 0.000 1.010 60 T CA -0.882 61.170 62.100 -0.081 0.000 1.025 60 T CB 1.190 70.022 68.868 -0.060 0.000 1.079 60 T HN 0.010 nan 8.240 nan 0.000 0.516 61 L N 0.864 122.077 121.223 -0.015 0.000 2.275 61 L HA 0.130 4.466 4.340 -0.006 0.000 0.215 61 L C 2.711 179.592 176.870 0.018 0.000 1.119 61 L CA 1.160 56.000 54.840 0.001 0.000 0.790 61 L CB -0.708 41.354 42.059 0.005 0.000 0.919 61 L HN 1.019 nan 8.230 nan 0.000 0.443 62 G N -0.797 108.019 108.800 0.027 0.000 2.650 62 G HA2 0.185 4.142 3.960 -0.006 0.000 0.214 62 G HA3 0.185 4.142 3.960 -0.006 0.000 0.214 62 G C 0.918 175.871 174.900 0.087 0.000 1.136 62 G CA 0.754 45.887 45.100 0.055 0.000 0.789 62 G HN 0.447 nan 8.290 nan 0.000 0.536 63 A N -0.148 122.711 122.820 0.066 0.000 3.044 63 A HA 0.650 4.966 4.320 -0.006 0.000 0.200 63 A C 1.646 179.272 177.584 0.070 0.000 1.557 63 A CA 0.707 52.811 52.037 0.111 0.000 1.647 63 A CB -0.256 18.768 19.000 0.040 0.000 1.580 63 A HN 0.053 nan 8.150 nan 0.000 0.503 64 S N -0.129 115.575 115.700 0.008 0.000 2.556 64 S HA 0.451 4.918 4.470 -0.006 0.000 0.216 64 S C 0.884 175.480 174.600 -0.005 0.000 0.970 64 S CA 0.653 58.870 58.200 0.028 0.000 0.912 64 S CB -0.439 62.796 63.200 0.059 0.000 0.790 64 S HN 1.896 nan 8.310 nan 0.000 0.504 65 G N 2.469 111.250 108.800 -0.032 0.000 2.752 65 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.234 65 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.234 65 G C -0.550 174.343 174.900 -0.013 0.000 1.367 65 G CA -0.816 44.273 45.100 -0.018 0.000 0.879 65 G HN 0.503 nan 8.290 nan 0.000 0.563 66 R N -0.943 119.565 120.500 0.013 0.000 2.641 66 R HA 0.381 4.717 4.340 -0.006 0.000 0.269 66 R C 0.113 176.470 176.300 0.096 0.000 1.074 66 R CA -0.443 55.682 56.100 0.042 0.000 1.133 66 R CB 0.445 30.767 30.300 0.037 0.000 1.029 66 R HN 0.545 nan 8.270 nan 0.000 0.488 67 Y N 1.502 121.795 120.300 -0.011 0.000 2.526 67 Y HA -0.060 4.486 4.550 -0.006 0.000 0.330 67 Y C 0.395 176.315 175.900 0.034 0.000 1.156 67 Y CA 0.338 58.449 58.100 0.018 0.000 1.419 67 Y CB 0.616 39.090 38.460 0.024 0.000 1.250 67 Y HN 0.641 nan 8.280 nan 0.000 0.540 68 E N 3.840 123.790 120.200 -0.416 0.000 2.538 68 E HA 0.326 4.673 4.350 -0.006 0.000 0.207 68 E C 0.287 176.596 176.600 -0.486 0.000 1.002 68 E CA 0.289 56.491 56.400 -0.330 0.000 0.952 68 E CB 0.234 29.845 29.700 -0.148 0.000 1.031 68 E HN 0.963 nan 8.360 nan 0.000 0.476 69 G N 1.955 110.097 108.800 -1.096 0.000 2.675 69 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.686 69 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.686 69 G C -0.776 173.951 174.900 -0.288 0.000 1.215 69 G CA -1.014 43.689 45.100 -0.662 0.000 0.777 69 G HN 0.015 nan 8.290 nan 0.000 0.638 70 K N -0.196 120.237 120.400 0.054 0.000 2.436 70 K HA 0.307 4.623 4.320 -0.006 0.000 0.275 70 K C 0.488 177.198 176.600 0.184 0.000 0.999 70 K CA 0.270 56.693 56.287 0.225 0.000 0.980 70 K CB 0.703 33.300 32.500 0.161 0.000 0.919 70 K HN 0.397 nan 8.250 nan 0.000 0.484 71 I N 2.454 123.219 120.570 0.325 0.000 2.339 71 I HA 0.228 4.395 4.170 -0.006 0.000 0.290 71 I C 0.034 176.464 176.117 0.521 0.000 0.994 71 I CA -0.459 61.037 61.300 0.327 0.000 1.191 71 I CB 1.629 39.763 38.000 0.223 0.000 1.343 71 I HN 0.637 nan 8.210 nan 0.000 0.458 72 A N 6.379 129.401 122.820 0.336 0.000 2.299 72 A HA 0.559 4.875 4.320 -0.006 0.000 0.332 72 A C 1.077 178.778 177.584 0.196 0.000 1.131 72 A CA -0.658 51.562 52.037 0.304 0.000 0.844 72 A CB 0.956 20.023 19.000 0.111 0.000 1.251 72 A HN 0.784 nan 8.150 nan 0.000 0.486 73 R N 0.450 120.963 120.500 0.020 0.000 2.159 73 R HA -0.130 4.206 4.340 -0.006 0.000 0.237 73 R C 1.714 177.754 176.300 -0.433 0.000 1.131 73 R CA 1.802 57.546 56.100 -0.592 0.000 0.982 73 R CB -0.257 29.764 30.300 -0.466 0.000 0.868 73 R HN 0.806 nan 8.270 nan 0.000 0.453 74 S N -0.363 115.250 115.700 -0.145 0.000 2.593 74 S HA 0.091 4.557 4.470 -0.006 0.000 0.217 74 S C 0.650 175.250 174.600 -0.000 0.000 0.966 74 S CA -0.468 57.691 58.200 -0.069 0.000 0.914 74 S CB 0.343 63.517 63.200 -0.043 0.000 0.776 74 S HN -0.038 nan 8.310 nan 0.000 0.523 75 S N 2.526 118.251 115.700 0.042 0.000 2.576 75 S HA 0.189 4.656 4.470 -0.006 0.000 0.276 75 S C 1.079 175.737 174.600 0.096 0.000 1.339 75 S CA -0.609 57.636 58.200 0.074 0.000 1.039 75 S CB 0.741 64.005 63.200 0.106 0.000 0.902 75 S HN 0.342 nan 8.310 nan 0.000 0.516 76 E N 2.133 122.367 120.200 0.057 0.000 2.118 76 E HA -0.159 4.187 4.350 -0.006 0.000 0.195 76 E C 1.644 178.274 176.600 0.050 0.000 0.992 76 E CA 1.086 57.514 56.400 0.047 0.000 0.804 76 E CB -0.080 29.628 29.700 0.013 0.000 0.741 76 E HN 0.491 nan 8.360 nan 0.000 0.458 77 R N -0.179 120.345 120.500 0.040 0.000 2.339 77 R HA -0.045 4.291 4.340 -0.006 0.000 0.199 77 R C 1.899 178.213 176.300 0.023 0.000 1.018 77 R CA 0.028 56.136 56.100 0.012 0.000 1.036 77 R CB -0.273 30.020 30.300 -0.012 0.000 0.899 77 R HN 0.087 nan 8.270 nan 0.000 0.473 78 F N 1.933 121.835 119.950 -0.080 0.000 2.250 78 F HA -0.179 4.344 4.527 -0.007 0.000 0.301 78 F C 1.363 177.079 175.800 -0.141 0.000 1.077 78 F CA 1.454 59.369 58.000 -0.142 0.000 1.348 78 F CB 0.123 39.073 39.000 -0.082 0.000 1.040 78 F HN -0.170 nan 8.300 nan 0.000 0.509 79 K N -0.008 120.317 120.400 -0.124 0.000 2.439 79 K HA -0.104 4.213 4.320 -0.006 0.000 0.197 79 K C 1.633 178.112 176.600 -0.202 0.000 1.041 79 K CA 0.734 56.911 56.287 -0.184 0.000 0.970 79 K CB -0.134 32.329 32.500 -0.061 0.000 0.773 79 K HN 0.311 nan 8.250 nan 0.000 0.479 80 E N 0.636 120.725 120.200 -0.185 0.000 2.347 80 E HA -0.046 4.300 4.350 -0.006 0.000 0.196 80 E C 0.479 176.936 176.600 -0.238 0.000 1.008 80 E CA 0.620 56.931 56.400 -0.149 0.000 0.852 80 E CB 0.094 29.744 29.700 -0.083 0.000 0.783 80 E HN 0.312 nan 8.360 nan 0.000 0.505 81 L N 0.618 121.593 121.223 -0.414 0.000 2.307 81 L HA 0.315 4.652 4.340 -0.006 0.000 0.282 81 L C 0.364 176.983 176.870 -0.419 0.000 1.051 81 L CA -0.291 54.267 54.840 -0.471 0.000 0.804 81 L CB 1.717 43.332 42.059 -0.739 0.000 1.197 81 L HN -0.215 nan 8.230 nan 0.000 0.431 82 T N 3.195 117.589 114.554 -0.267 0.000 2.861 82 T HA 0.543 4.889 4.350 -0.006 0.000 0.287 82 T C -2.742 171.880 174.700 -0.130 0.000 1.003 82 T CA -1.830 60.163 62.100 -0.179 0.000 0.977 82 T CB 1.975 70.773 68.868 -0.116 0.000 0.996 82 T HN 0.223 nan 8.240 nan 0.000 0.448 83 P HA 0.278 nan 4.420 nan 0.000 0.282 83 P C -0.833 176.433 177.300 -0.056 0.000 1.274 83 P CA -0.535 62.529 63.100 -0.060 0.000 0.770 83 P CB 0.308 32.053 31.700 0.074 0.000 0.867 84 N N 2.848 121.433 118.700 -0.192 0.000 2.420 84 N HA 0.087 4.823 4.740 -0.006 0.000 0.249 84 N C -0.899 174.417 175.510 -0.322 0.000 1.033 84 N CA -0.126 52.846 53.050 -0.130 0.000 0.944 84 N CB 0.025 38.521 38.487 0.015 0.000 1.113 84 N HN 0.304 nan 8.380 nan 0.000 0.502 85 Y N 1.804 122.083 120.300 -0.034 0.000 2.734 85 Y HA 0.225 4.771 4.550 -0.006 0.000 0.278 85 Y C 0.587 176.537 175.900 0.084 0.000 1.108 85 Y CA -0.743 57.356 58.100 -0.001 0.000 1.211 85 Y CB -0.151 38.297 38.460 -0.019 0.000 1.182 85 Y HN 0.483 nan 8.280 nan 0.000 0.547 86 N N 2.189 121.019 118.700 0.218 0.000 2.414 86 N HA -0.027 4.709 4.740 -0.006 0.000 0.268 86 N C -1.909 173.719 175.510 0.198 0.000 1.286 86 N CA -1.041 52.123 53.050 0.190 0.000 0.896 86 N CB 1.252 39.843 38.487 0.175 0.000 1.093 86 N HN 0.098 nan 8.380 nan 0.000 0.480 87 P HA -0.025 nan 4.420 nan 0.000 0.225 87 P C -0.109 177.256 177.300 0.110 0.000 1.148 87 P CA 0.986 64.168 63.100 0.137 0.000 0.779 87 P CB 0.339 32.101 31.700 0.103 0.000 0.780 88 D N -0.922 119.536 120.400 0.096 0.000 2.342 88 D HA 0.166 4.803 4.640 -0.006 0.000 0.221 88 D C 0.547 176.874 176.300 0.045 0.000 1.101 88 D CA 0.289 54.329 54.000 0.067 0.000 0.837 88 D CB 0.292 41.127 40.800 0.058 0.000 0.938 88 D HN 0.256 nan 8.370 nan 0.000 0.508 89 I N 1.208 121.810 120.570 0.054 0.000 2.509 89 I HA 0.227 4.393 4.170 -0.006 0.000 0.293 89 I C -0.389 175.676 176.117 -0.085 0.000 1.020 89 I CA -0.935 60.321 61.300 -0.073 0.000 1.088 89 I CB 2.523 40.430 38.000 -0.155 0.000 1.267 89 I HN -0.344 nan 8.210 nan 0.000 0.430 90 I N 5.444 125.898 120.570 -0.194 0.000 2.353 90 I HA 0.332 4.498 4.170 -0.006 0.000 0.293 90 I C -0.527 175.412 176.117 -0.297 0.000 0.992 90 I CA -0.369 60.867 61.300 -0.107 0.000 1.268 90 I CB 0.563 38.525 38.000 -0.063 0.000 1.387 90 I HN 0.323 nan 8.210 nan 0.000 0.478 91 F N 5.006 124.953 119.950 -0.006 0.000 2.449 91 F HA 0.360 4.884 4.527 -0.005 0.000 0.342 91 F C 1.413 177.215 175.800 0.003 0.000 1.127 91 F CA -0.665 57.330 58.000 -0.009 0.000 0.975 91 F CB 1.777 40.755 39.000 -0.037 0.000 1.146 91 F HN 0.469 nan 8.300 nan 0.000 0.444 92 K N 1.271 121.751 120.400 0.133 0.000 2.026 92 K HA -0.203 4.113 4.320 -0.006 0.000 0.208 92 K C 0.242 176.904 176.600 0.103 0.000 1.048 92 K CA 1.704 58.043 56.287 0.087 0.000 0.929 92 K CB -0.082 32.446 32.500 0.047 0.000 0.713 92 K HN 0.764 nan 8.250 nan 0.000 0.439 93 D N 0.630 121.108 120.400 0.130 0.000 2.697 93 D HA -0.168 4.468 4.640 -0.006 0.000 0.235 93 D C 0.605 176.948 176.300 0.071 0.000 1.167 93 D CA 1.095 55.158 54.000 0.104 0.000 0.656 93 D CB -0.819 40.040 40.800 0.098 0.000 1.025 93 D HN 0.684 nan 8.370 nan 0.000 0.419 94 E N -0.441 119.794 120.200 0.058 0.000 2.204 94 E HA -0.221 4.125 4.350 -0.006 0.000 0.194 94 E C 1.232 177.853 176.600 0.035 0.000 0.989 94 E CA 1.140 57.562 56.400 0.036 0.000 0.824 94 E CB -0.090 29.620 29.700 0.017 0.000 0.756 94 E HN 0.458 nan 8.360 nan 0.000 0.477 95 E N 0.923 121.149 120.200 0.044 0.000 2.427 95 E HA -0.071 4.275 4.350 -0.006 0.000 0.196 95 E C 0.222 176.843 176.600 0.034 0.000 1.028 95 E CA 0.574 56.996 56.400 0.036 0.000 0.864 95 E CB -0.180 29.538 29.700 0.030 0.000 0.813 95 E HN 0.283 nan 8.360 nan 0.000 0.514 96 N N -0.405 118.321 118.700 0.043 0.000 2.740 96 N HA -0.192 4.545 4.740 -0.006 0.000 0.248 96 N C 0.051 175.590 175.510 0.048 0.000 1.062 96 N CA 1.224 54.302 53.050 0.046 0.000 0.704 96 N CB -1.347 37.162 38.487 0.037 0.000 0.968 96 N HN 0.345 nan 8.380 nan 0.000 0.547 97 T N -5.182 109.405 114.554 0.055 0.000 2.975 97 T HA 0.456 4.802 4.350 -0.006 0.000 0.261 97 T C 1.455 176.214 174.700 0.099 0.000 0.984 97 T CA 0.742 62.881 62.100 0.066 0.000 0.911 97 T CB 0.504 69.399 68.868 0.045 0.000 1.127 97 T HN 0.973 nan 8.240 nan 0.000 0.514 98 G N 1.317 110.168 108.800 0.085 0.000 2.162 98 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.260 98 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.260 98 G C 1.236 176.206 174.900 0.117 0.000 0.976 98 G CA 0.382 45.522 45.100 0.068 0.000 0.655 98 G HN 1.131 nan 8.290 nan 0.000 0.533 99 A N 0.304 123.232 122.820 0.180 0.000 1.940 99 A HA 0.001 4.317 4.320 -0.006 0.000 0.219 99 A C 1.991 179.770 177.584 0.325 0.000 1.176 99 A CA 2.303 54.540 52.037 0.333 0.000 0.631 99 A CB -0.381 18.685 19.000 0.110 0.000 0.814 99 A HN 0.404 nan 8.150 nan 0.000 0.446 100 D N -0.571 119.951 120.400 0.204 0.000 2.265 100 D HA -0.114 4.523 4.640 -0.006 0.000 0.208 100 D C 2.011 178.419 176.300 0.180 0.000 0.977 100 D CA 0.949 55.104 54.000 0.258 0.000 0.871 100 D CB -0.245 40.744 40.800 0.315 0.000 0.925 100 D HN 0.511 nan 8.370 nan 0.000 0.485 101 R N -0.506 119.914 120.500 -0.134 0.000 2.240 101 R HA 0.168 4.504 4.340 -0.006 0.000 0.203 101 R C 0.463 176.666 176.300 -0.161 0.000 1.011 101 R CA 0.003 55.805 56.100 -0.497 0.000 1.007 101 R CB 0.294 30.092 30.300 -0.837 0.000 0.911 101 R HN 0.114 nan 8.270 nan 0.000 0.468 102 L N 2.730 123.968 121.223 0.025 0.000 2.281 102 L HA 0.348 4.684 4.340 -0.006 0.000 0.285 102 L C 0.038 176.886 176.870 -0.036 0.000 1.074 102 L CA -0.049 54.773 54.840 -0.029 0.000 0.817 102 L CB 0.922 42.977 42.059 -0.007 0.000 1.168 102 L HN 0.085 nan 8.230 nan 0.000 0.434 103 M N 1.011 120.551 119.600 -0.100 0.000 2.682 103 M HA 0.502 4.979 4.480 -0.006 0.000 0.272 103 M C -0.343 175.896 176.300 -0.100 0.000 1.232 103 M CA -0.884 54.383 55.300 -0.054 0.000 0.849 103 M CB 1.943 34.573 32.600 0.049 0.000 1.695 103 M HN 0.371 nan 8.290 nan 0.000 0.481 104 T N -1.401 113.109 114.554 -0.073 0.000 2.802 104 T HA 0.144 4.490 4.350 -0.006 0.000 0.305 104 T C 0.749 175.409 174.700 -0.067 0.000 1.053 104 T CA 0.186 62.237 62.100 -0.082 0.000 1.058 104 T CB 1.097 69.929 68.868 -0.060 0.000 0.988 104 T HN 0.861 nan 8.240 nan 0.000 0.539 105 Q N 0.502 120.256 119.800 -0.076 0.000 2.096 105 Q HA -0.136 4.201 4.340 -0.006 0.000 0.204 105 Q C 2.456 178.414 176.000 -0.070 0.000 0.982 105 Q CA 1.904 57.666 55.803 -0.068 0.000 0.850 105 Q CB -0.355 28.340 28.738 -0.071 0.000 0.901 105 Q HN 0.793 nan 8.270 nan 0.000 0.422 106 R N -0.999 119.454 120.500 -0.079 0.000 2.081 106 R HA -0.138 4.198 4.340 -0.006 0.000 0.235 106 R C 2.458 178.686 176.300 -0.119 0.000 1.131 106 R CA 1.476 57.517 56.100 -0.098 0.000 0.960 106 R CB -0.871 29.374 30.300 -0.092 0.000 0.856 106 R HN 0.494 nan 8.270 nan 0.000 0.436 107 C N 1.077 120.340 119.300 -0.062 0.000 2.413 107 C HA -0.111 4.345 4.460 -0.006 0.000 0.276 107 C C 2.725 177.707 174.990 -0.013 0.000 1.236 107 C CA 1.364 60.377 59.018 -0.009 0.000 1.735 107 C CB -0.788 26.996 27.740 0.074 0.000 2.031 107 C HN 0.565 nan 8.230 nan 0.000 0.474 108 K N 0.107 120.503 120.400 -0.007 0.000 2.032 108 K HA -0.193 4.123 4.320 -0.006 0.000 0.209 108 K C 1.606 178.192 176.600 -0.024 0.000 1.048 108 K CA 2.329 58.624 56.287 0.014 0.000 0.927 108 K CB -0.369 32.132 32.500 0.002 0.000 0.712 108 K HN 0.473 nan 8.250 nan 0.000 0.441 109 D N 0.252 120.609 120.400 -0.073 0.000 2.117 109 D HA -0.125 4.511 4.640 -0.006 0.000 0.197 109 D C 2.134 178.343 176.300 -0.153 0.000 0.987 109 D CA 0.876 54.821 54.000 -0.092 0.000 0.829 109 D CB -0.049 40.693 40.800 -0.097 0.000 0.961 109 D HN 0.168 nan 8.370 nan 0.000 0.460 110 R N 0.300 120.620 120.500 -0.300 0.000 2.092 110 R HA -0.034 4.302 4.340 -0.006 0.000 0.231 110 R C 2.328 178.414 176.300 -0.357 0.000 1.119 110 R CA 0.202 55.971 56.100 -0.553 0.000 0.970 110 R CB -1.120 28.418 30.300 -1.269 0.000 0.864 110 R HN 0.228 nan 8.270 nan 0.000 0.440 111 L N 1.706 122.860 121.223 -0.115 0.000 2.083 111 L HA -0.112 4.224 4.340 -0.006 0.000 0.209 111 L C 1.527 178.459 176.870 0.103 0.000 1.083 111 L CA 1.659 56.620 54.840 0.202 0.000 0.752 111 L CB -0.482 41.728 42.059 0.251 0.000 0.899 111 L HN 0.069 nan 8.230 nan 0.000 0.433 112 N N -1.259 117.467 118.700 0.043 0.000 2.188 112 N HA -0.154 4.582 4.740 -0.006 0.000 0.184 112 N C 2.057 177.583 175.510 0.025 0.000 1.018 112 N CA 1.305 54.380 53.050 0.041 0.000 0.858 112 N CB -0.376 38.129 38.487 0.029 0.000 0.989 112 N HN 0.387 nan 8.380 nan 0.000 0.426 113 S N 0.592 116.290 115.700 -0.003 0.000 2.356 113 S HA -0.063 4.404 4.470 -0.006 0.000 0.223 113 S C 1.834 176.451 174.600 0.029 0.000 1.032 113 S CA 0.629 58.827 58.200 -0.004 0.000 1.005 113 S CB -0.324 62.852 63.200 -0.039 0.000 0.867 113 S HN 0.231 nan 8.310 nan 0.000 0.449 114 L N 1.976 123.241 121.223 0.070 0.000 2.083 114 L HA 0.144 4.480 4.340 -0.006 0.000 0.209 114 L C 2.470 179.389 176.870 0.081 0.000 1.083 114 L CA 1.984 56.890 54.840 0.111 0.000 0.752 114 L CB -1.266 40.931 42.059 0.231 0.000 0.899 114 L HN 0.342 nan 8.230 nan 0.000 0.433 115 A N -0.215 122.648 122.820 0.071 0.000 1.940 115 A HA -0.215 4.101 4.320 -0.006 0.000 0.219 115 A C 2.270 179.884 177.584 0.050 0.000 1.176 115 A CA 2.252 54.322 52.037 0.055 0.000 0.631 115 A CB -0.869 18.160 19.000 0.048 0.000 0.814 115 A HN 0.531 nan 8.150 nan 0.000 0.446 116 I N -0.495 120.098 120.570 0.038 0.000 2.252 116 I HA -0.193 3.973 4.170 -0.006 0.000 0.245 116 I C 2.623 178.750 176.117 0.017 0.000 1.102 116 I CA 1.394 62.709 61.300 0.026 0.000 1.385 116 I CB -0.244 37.766 38.000 0.015 0.000 1.064 116 I HN 0.211 nan 8.210 nan 0.000 0.414 117 S N 0.246 115.954 115.700 0.013 0.000 2.399 117 S HA -0.120 4.346 4.470 -0.006 0.000 0.231 117 S C 2.092 176.678 174.600 -0.024 0.000 1.022 117 S CA 1.029 59.219 58.200 -0.016 0.000 0.983 117 S CB -0.203 62.989 63.200 -0.013 0.000 0.803 117 S HN 0.214 nan 8.310 nan 0.000 0.480 118 V N 2.091 122.036 119.914 0.051 0.000 2.307 118 V HA -0.168 3.948 4.120 -0.006 0.000 0.245 118 V C 2.220 178.410 176.094 0.161 0.000 1.045 118 V CA 1.656 64.049 62.300 0.155 0.000 1.024 118 V CB -0.591 31.366 31.823 0.222 0.000 0.651 118 V HN 0.488 nan 8.190 nan 0.000 0.449 119 M N -0.061 119.600 119.600 0.101 0.000 2.159 119 M HA -0.156 4.320 4.480 -0.006 0.000 0.263 119 M C 2.109 178.436 176.300 0.044 0.000 1.063 119 M CA 1.581 56.934 55.300 0.089 0.000 1.110 119 M CB -0.596 32.041 32.600 0.061 0.000 1.374 119 M HN 0.363 nan 8.290 nan 0.000 0.411 120 N N 0.293 118.990 118.700 -0.006 0.000 2.120 120 N HA -0.186 4.551 4.740 -0.006 0.000 0.188 120 N C 1.686 177.122 175.510 -0.124 0.000 1.024 120 N CA 1.275 54.295 53.050 -0.051 0.000 0.852 120 N CB -0.413 38.036 38.487 -0.062 0.000 1.003 120 N HN 0.320 nan 8.380 nan 0.000 0.424 121 Q N -0.609 119.050 119.800 -0.236 0.000 2.079 121 Q HA -0.044 4.293 4.340 -0.006 0.000 0.200 121 Q C -0.388 175.261 176.000 -0.585 0.000 0.974 121 Q CA 1.114 56.575 55.803 -0.571 0.000 0.840 121 Q CB 0.150 28.251 28.738 -1.062 0.000 0.898 121 Q HN 0.312 nan 8.270 nan 0.000 0.430 122 W N 1.236 122.538 121.300 0.003 0.000 2.423 122 W HA 0.380 5.037 4.660 -0.006 0.000 0.286 122 W C -2.528 173.994 176.519 0.004 0.000 1.001 122 W CA -2.560 54.787 57.345 0.004 0.000 1.643 122 W CB 0.660 30.124 29.460 0.006 0.000 1.593 122 W HN 0.023 nan 8.180 nan 0.000 0.403 123 P HA 0.035 nan 4.420 nan 0.000 0.260 123 P C 1.055 178.422 177.300 0.111 0.000 1.172 123 P CA 2.045 65.207 63.100 0.103 0.000 0.760 123 P CB 0.523 32.261 31.700 0.063 0.000 0.773 124 G N 1.148 110.002 108.800 0.090 0.000 2.213 124 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.236 124 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.236 124 G C 0.000 174.942 174.900 0.070 0.000 0.991 124 G CA -0.142 45.001 45.100 0.070 0.000 0.629 124 G HN 0.537 nan 8.290 nan 0.000 0.517 125 V N 0.869 120.847 119.914 0.107 0.000 2.769 125 V HA 0.725 4.841 4.120 -0.006 0.000 0.312 125 V C 0.280 176.433 176.094 0.098 0.000 1.058 125 V CA -0.626 61.726 62.300 0.086 0.000 0.952 125 V CB 1.869 33.748 31.823 0.092 0.000 1.019 125 V HN 0.303 nan 8.190 nan 0.000 0.445 126 K N 1.805 122.236 120.400 0.052 0.000 2.340 126 K HA 0.606 4.922 4.320 -0.006 0.000 0.244 126 K C -1.184 175.424 176.600 0.014 0.000 0.973 126 K CA -1.056 55.257 56.287 0.043 0.000 0.828 126 K CB 2.286 34.798 32.500 0.020 0.000 1.226 126 K HN 0.437 nan 8.250 nan 0.000 0.437 127 L N 1.934 123.161 121.223 0.006 0.000 2.453 127 L HA 0.197 4.533 4.340 -0.006 0.000 0.272 127 L C -0.275 176.515 176.870 -0.134 0.000 1.182 127 L CA 0.734 55.545 54.840 -0.047 0.000 0.858 127 L CB 0.311 42.350 42.059 -0.033 0.000 1.120 127 L HN 0.581 nan 8.230 nan 0.000 0.474 128 R N 3.558 123.955 120.500 -0.173 0.000 2.628 128 R HA 0.668 5.004 4.340 -0.006 0.000 0.288 128 R C -1.900 174.246 176.300 -0.257 0.000 0.980 128 R CA -0.778 55.187 56.100 -0.225 0.000 0.891 128 R CB 1.718 31.930 30.300 -0.146 0.000 1.188 128 R HN 0.526 nan 8.270 nan 0.000 0.450 129 V N 4.017 123.721 119.914 -0.350 0.000 2.370 129 V HA 0.194 4.311 4.120 -0.006 0.000 0.279 129 V C 1.103 177.146 176.094 -0.085 0.000 1.029 129 V CA -0.232 61.931 62.300 -0.228 0.000 0.870 129 V CB 1.383 33.028 31.823 -0.296 0.000 0.984 129 V HN 1.057 nan 8.190 nan 0.000 0.451 130 T N 0.649 115.178 114.554 -0.041 0.000 3.037 130 T HA 0.213 4.559 4.350 -0.006 0.000 0.251 130 T C 0.360 175.077 174.700 0.030 0.000 1.079 130 T CA 0.207 62.301 62.100 -0.011 0.000 1.067 130 T CB 0.286 69.129 68.868 -0.041 0.000 0.948 130 T HN 0.558 nan 8.240 nan 0.000 0.496 131 E N -0.393 119.851 120.200 0.073 0.000 2.415 131 E HA 0.574 4.920 4.350 -0.006 0.000 0.302 131 E C -0.052 176.699 176.600 0.253 0.000 0.907 131 E CA -0.393 56.082 56.400 0.126 0.000 0.798 131 E CB 1.067 30.789 29.700 0.037 0.000 1.315 131 E HN 0.167 nan 8.360 nan 0.000 0.396 132 G N 2.712 111.693 108.800 0.301 0.000 3.434 132 G HA2 0.184 4.140 3.960 -0.006 0.000 0.197 132 G HA3 0.184 4.140 3.960 -0.006 0.000 0.197 132 G C -0.948 174.240 174.900 0.481 0.000 1.559 132 G CA -0.524 44.801 45.100 0.374 0.000 0.852 132 G HN 0.477 nan 8.290 nan 0.000 0.682 133 W N 2.353 123.789 121.300 0.226 0.000 2.322 133 W HA 0.438 5.094 4.660 -0.007 0.000 0.328 133 W C -0.860 175.810 176.519 0.250 0.000 1.395 133 W CA -0.656 56.825 57.345 0.227 0.000 1.267 133 W CB 0.504 30.073 29.460 0.181 0.000 1.259 133 W HN 0.218 nan 8.180 nan 0.000 0.560 134 D N 4.773 125.184 120.400 0.017 0.000 2.349 134 D HA 0.143 4.780 4.640 -0.006 0.000 0.232 134 D C 0.344 176.421 176.300 -0.372 0.000 1.071 134 D CA -0.170 53.791 54.000 -0.064 0.000 0.832 134 D CB 1.076 42.067 40.800 0.319 0.000 1.086 134 D HN 0.615 nan 8.370 nan 0.000 0.504 135 E N 1.878 121.718 120.200 -0.600 0.000 2.489 135 E HA 0.027 4.373 4.350 -0.006 0.000 0.193 135 E C -0.050 176.336 176.600 -0.356 0.000 1.057 135 E CA 0.270 56.330 56.400 -0.566 0.000 0.866 135 E CB 0.637 29.963 29.700 -0.624 0.000 0.916 135 E HN 0.467 nan 8.360 nan 0.000 0.500 136 D N -0.138 120.044 120.400 -0.364 0.000 2.469 136 D HA 0.086 4.722 4.640 -0.006 0.000 0.215 136 D C 0.876 176.838 176.300 -0.563 0.000 1.154 136 D CA 0.207 53.908 54.000 -0.498 0.000 0.832 136 D CB 1.152 41.504 40.800 -0.747 0.000 1.008 136 D HN 0.194 nan 8.370 nan 0.000 0.506 137 G N 1.783 110.378 108.800 -0.341 0.000 2.246 137 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.273 137 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.273 137 G C 0.330 175.246 174.900 0.026 0.000 1.055 137 G CA 0.075 45.072 45.100 -0.172 0.000 0.851 137 G HN 0.531 nan 8.290 nan 0.000 0.500 138 H N -0.782 118.371 119.070 0.139 0.000 2.524 138 H HA 0.231 4.783 4.556 -0.006 0.000 0.280 138 H C 1.275 176.381 175.328 -0.371 0.000 1.018 138 H CA -0.024 55.946 56.048 -0.131 0.000 1.165 138 H CB 0.381 29.987 29.762 -0.260 0.000 1.411 138 H HN 0.628 nan 8.280 nan 0.000 0.569 139 H N -0.748 118.466 119.070 0.241 0.000 3.024 139 H HA 0.232 4.784 4.556 -0.007 0.000 0.305 139 H C 0.388 175.793 175.328 0.128 0.000 1.506 139 H CA -0.601 55.504 56.048 0.095 0.000 1.324 139 H CB 1.154 30.861 29.762 -0.092 0.000 1.925 139 H HN 0.193 nan 8.280 nan 0.000 0.661 140 S N -0.482 115.326 115.700 0.180 0.000 2.606 140 S HA -0.047 4.419 4.470 -0.006 0.000 0.257 140 S C 1.252 175.926 174.600 0.123 0.000 1.327 140 S CA -0.207 58.054 58.200 0.102 0.000 0.984 140 S CB 1.125 64.344 63.200 0.031 0.000 0.941 140 S HN 0.817 nan 8.310 nan 0.000 0.576 141 E N 0.522 120.761 120.200 0.065 0.000 2.130 141 E HA -0.193 4.153 4.350 -0.006 0.000 0.196 141 E C 0.474 177.062 176.600 -0.021 0.000 0.998 141 E CA 1.399 57.840 56.400 0.068 0.000 0.806 141 E CB -0.034 29.670 29.700 0.007 0.000 0.738 141 E HN 0.799 nan 8.360 nan 0.000 0.459 142 E N 0.707 120.728 120.200 -0.298 0.000 3.388 142 E HA 0.123 4.469 4.350 -0.006 0.000 0.214 142 E C -1.064 175.042 176.600 -0.824 0.000 1.040 142 E CA -0.273 55.516 56.400 -1.017 0.000 1.327 142 E CB 1.191 30.366 29.700 -0.875 0.000 1.243 142 E HN -0.052 nan 8.360 nan 0.000 0.444 143 S N 0.792 116.187 115.700 -0.509 0.000 2.548 143 S HA 0.166 4.632 4.470 -0.006 0.000 0.277 143 S C 1.292 175.798 174.600 -0.156 0.000 1.315 143 S CA -0.473 57.481 58.200 -0.410 0.000 1.050 143 S CB 0.553 63.335 63.200 -0.697 0.000 0.918 143 S HN 0.434 nan 8.310 nan 0.000 0.497 144 L N 4.541 125.759 121.223 -0.009 0.000 2.362 144 L HA -0.060 4.276 4.340 -0.006 0.000 0.219 144 L C 2.095 178.979 176.870 0.023 0.000 1.134 144 L CA 0.660 55.553 54.840 0.088 0.000 0.807 144 L CB -0.612 41.481 42.059 0.057 0.000 0.927 144 L HN 0.793 nan 8.230 nan 0.000 0.447 145 H N -0.689 118.315 119.070 -0.110 0.000 2.457 145 H HA -0.175 4.377 4.556 -0.007 0.000 0.297 145 H C 1.854 177.308 175.328 0.210 0.000 1.092 145 H CA 1.570 57.567 56.048 -0.086 0.000 1.309 145 H CB 0.013 29.478 29.762 -0.495 0.000 1.382 145 H HN 0.356 nan 8.280 nan 0.000 0.535 146 Y N 0.987 121.515 120.300 0.381 0.000 2.571 146 Y HA -0.050 4.496 4.550 -0.006 0.000 0.294 146 Y C 1.614 177.827 175.900 0.520 0.000 1.141 146 Y CA 0.693 59.041 58.100 0.413 0.000 1.308 146 Y CB 0.000 38.689 38.460 0.381 0.000 1.002 146 Y HN 0.469 nan 8.280 nan 0.000 0.551 147 E N -1.689 118.820 120.200 0.515 0.000 2.734 147 E HA 0.380 4.726 4.350 -0.006 0.000 0.211 147 E C 1.112 177.796 176.600 0.140 0.000 0.991 147 E CA 0.209 56.784 56.400 0.291 0.000 1.065 147 E CB 0.243 30.033 29.700 0.149 0.000 1.047 147 E HN 0.148 nan 8.360 nan 0.000 0.470 148 G N 2.087 111.031 108.800 0.239 0.000 2.198 148 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.260 148 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.260 148 G C 0.631 175.566 174.900 0.058 0.000 1.025 148 G CA 0.378 45.536 45.100 0.095 0.000 0.769 148 G HN 0.343 nan 8.290 nan 0.000 0.507 149 R N -0.654 119.883 120.500 0.062 0.000 2.543 149 R HA 0.549 4.885 4.340 -0.006 0.000 0.323 149 R C 0.629 176.917 176.300 -0.019 0.000 1.002 149 R CA 0.661 56.782 56.100 0.036 0.000 1.106 149 R CB 0.938 31.267 30.300 0.047 0.000 1.280 149 R HN 0.715 nan 8.270 nan 0.000 0.549 150 A N 0.832 123.566 122.820 -0.144 0.000 2.486 150 A HA 0.604 4.920 4.320 -0.006 0.000 0.300 150 A C -0.739 176.597 177.584 -0.415 0.000 1.048 150 A CA -0.649 51.129 52.037 -0.431 0.000 0.696 150 A CB 1.690 20.209 19.000 -0.802 0.000 1.278 150 A HN 0.009 nan 8.150 nan 0.000 0.405 151 V N -0.709 119.017 119.914 -0.314 0.000 2.789 151 V HA 0.723 4.840 4.120 -0.006 0.000 0.311 151 V C -1.336 174.729 176.094 -0.048 0.000 1.073 151 V CA -0.968 61.298 62.300 -0.056 0.000 0.921 151 V CB 2.023 33.840 31.823 -0.010 0.000 1.009 151 V HN 0.693 nan 8.190 nan 0.000 0.426 152 D N 4.460 124.956 120.400 0.159 0.000 2.232 152 D HA 0.667 5.303 4.640 -0.006 0.000 0.242 152 D C -0.062 176.238 176.300 -0.000 0.000 1.093 152 D CA 0.187 54.273 54.000 0.144 0.000 0.845 152 D CB 2.115 42.987 40.800 0.120 0.000 1.124 152 D HN 0.897 nan 8.370 nan 0.000 0.467 153 I N -1.417 119.106 120.570 -0.077 0.000 2.892 153 I HA 0.758 4.924 4.170 -0.006 0.000 0.306 153 I C -0.052 175.865 176.117 -0.334 0.000 1.078 153 I CA -0.712 60.473 61.300 -0.192 0.000 1.032 153 I CB 2.500 40.364 38.000 -0.226 0.000 1.229 153 I HN 0.289 nan 8.210 nan 0.000 0.435 154 T N -0.326 114.008 114.554 -0.367 0.000 2.696 154 T HA 0.615 4.962 4.350 -0.006 0.000 0.291 154 T C -0.068 174.446 174.700 -0.311 0.000 1.095 154 T CA -0.312 61.438 62.100 -0.582 0.000 1.026 154 T CB 1.381 70.025 68.868 -0.374 0.000 1.390 154 T HN 0.890 nan 8.240 nan 0.000 0.513 155 T N -0.574 113.865 114.554 -0.191 0.000 2.918 155 T HA 0.422 4.768 4.350 -0.006 0.000 0.283 155 T C 1.646 176.299 174.700 -0.078 0.000 1.001 155 T CA -0.081 61.943 62.100 -0.128 0.000 1.041 155 T CB 1.066 69.787 68.868 -0.245 0.000 1.028 155 T HN 0.990 nan 8.240 nan 0.000 0.511 156 S N 0.401 116.058 115.700 -0.071 0.000 2.419 156 S HA -0.160 4.306 4.470 -0.006 0.000 0.233 156 S C 1.306 175.883 174.600 -0.039 0.000 1.016 156 S CA 1.058 59.230 58.200 -0.047 0.000 0.974 156 S CB -0.701 62.482 63.200 -0.029 0.000 0.786 156 S HN 0.908 nan 8.310 nan 0.000 0.492 157 D N 0.835 121.199 120.400 -0.061 0.000 2.340 157 D HA 0.007 4.643 4.640 -0.006 0.000 0.220 157 D C 0.631 176.902 176.300 -0.049 0.000 1.039 157 D CA -0.127 53.837 54.000 -0.061 0.000 0.866 157 D CB -0.804 39.940 40.800 -0.093 0.000 0.913 157 D HN 0.430 nan 8.370 nan 0.000 0.523 158 R N -0.115 120.382 120.500 -0.004 0.000 3.627 158 R HA -0.181 4.155 4.340 -0.006 0.000 0.281 158 R C -0.726 175.541 176.300 -0.055 0.000 1.140 158 R CA 0.893 57.029 56.100 0.061 0.000 0.761 158 R CB -2.247 28.076 30.300 0.038 0.000 1.181 158 R HN 0.230 nan 8.270 nan 0.000 0.472 159 D N 0.615 120.928 120.400 -0.144 0.000 2.402 159 D HA 0.090 4.726 4.640 -0.006 0.000 0.235 159 D C 1.116 177.054 176.300 -0.603 0.000 1.226 159 D CA -0.181 53.647 54.000 -0.286 0.000 0.918 159 D CB 0.543 41.180 40.800 -0.271 0.000 1.043 159 D HN 0.173 nan 8.370 nan 0.000 0.506 160 R N 2.518 122.580 120.500 -0.731 0.000 2.200 160 R HA -0.100 4.237 4.340 -0.006 0.000 0.234 160 R C 1.104 176.943 176.300 -0.770 0.000 1.127 160 R CA 0.645 56.019 56.100 -1.210 0.000 0.989 160 R CB 0.049 29.989 30.300 -0.599 0.000 0.869 160 R HN 0.415 nan 8.270 nan 0.000 0.459 161 N N 0.885 119.329 118.700 -0.426 0.000 2.453 161 N HA -0.110 4.626 4.740 -0.006 0.000 0.183 161 N C 0.956 176.374 175.510 -0.154 0.000 1.041 161 N CA 1.047 53.967 53.050 -0.217 0.000 0.900 161 N CB 0.096 38.501 38.487 -0.137 0.000 0.961 161 N HN 0.287 nan 8.380 nan 0.000 0.443 162 K N -0.380 119.868 120.400 -0.254 0.000 2.400 162 K HA 0.040 4.356 4.320 -0.006 0.000 0.194 162 K C 0.870 177.522 176.600 0.087 0.000 1.033 162 K CA 0.180 56.395 56.287 -0.121 0.000 1.021 162 K CB 0.134 32.291 32.500 -0.571 0.000 0.808 162 K HN 0.135 nan 8.250 nan 0.000 0.505 163 Y N 0.449 120.643 120.300 -0.177 0.000 2.314 163 Y HA -0.018 4.531 4.550 -0.003 0.000 0.293 163 Y C 2.458 178.067 175.900 -0.485 0.000 1.129 163 Y CA 0.605 58.508 58.100 -0.329 0.000 1.201 163 Y CB -1.184 37.034 38.460 -0.402 0.000 0.999 163 Y HN 0.088 nan 8.280 nan 0.000 0.541 164 G N 0.017 108.719 108.800 -0.163 0.000 2.418 164 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.217 164 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.217 164 G C 1.729 176.639 174.900 0.016 0.000 1.158 164 G CA 0.914 45.971 45.100 -0.071 0.000 0.771 164 G HN 0.350 nan 8.290 nan 0.000 0.545 165 L N 0.209 121.503 121.223 0.119 0.000 2.109 165 L HA 0.162 4.498 4.340 -0.006 0.000 0.207 165 L C 2.497 179.475 176.870 0.181 0.000 1.086 165 L CA 1.314 56.251 54.840 0.162 0.000 0.760 165 L CB -0.683 41.536 42.059 0.268 0.000 0.910 165 L HN 0.184 nan 8.230 nan 0.000 0.437 166 L N 0.161 121.552 121.223 0.279 0.000 2.043 166 L HA -0.167 4.169 4.340 -0.006 0.000 0.212 166 L C 2.504 179.383 176.870 0.016 0.000 1.075 166 L CA 2.215 57.180 54.840 0.209 0.000 0.752 166 L CB -1.154 40.958 42.059 0.089 0.000 0.891 166 L HN 0.292 nan 8.230 nan 0.000 0.432 167 A N -0.495 122.275 122.820 -0.084 0.000 1.902 167 A HA -0.264 4.052 4.320 -0.006 0.000 0.217 167 A C 2.434 179.997 177.584 -0.034 0.000 1.181 167 A CA 1.844 53.814 52.037 -0.111 0.000 0.623 167 A CB -0.655 18.244 19.000 -0.167 0.000 0.818 167 A HN 0.484 nan 8.150 nan 0.000 0.443 168 R N 0.201 120.699 120.500 -0.004 0.000 2.096 168 R HA -0.024 4.312 4.340 -0.006 0.000 0.235 168 R C 1.838 178.147 176.300 0.014 0.000 1.127 168 R CA 1.647 57.753 56.100 0.010 0.000 0.968 168 R CB -0.926 29.382 30.300 0.013 0.000 0.861 168 R HN 0.533 nan 8.270 nan 0.000 0.440 169 L N -0.262 120.971 121.223 0.015 0.000 2.083 169 L HA -0.094 4.243 4.340 -0.006 0.000 0.209 169 L C 2.474 179.383 176.870 0.064 0.000 1.083 169 L CA 1.357 56.208 54.840 0.019 0.000 0.752 169 L CB -0.699 41.366 42.059 0.010 0.000 0.899 169 L HN 0.317 nan 8.230 nan 0.000 0.433 170 A N -0.253 122.607 122.820 0.066 0.000 1.933 170 A HA -0.133 4.183 4.320 -0.006 0.000 0.218 170 A C 2.342 180.051 177.584 0.208 0.000 1.175 170 A CA 1.650 53.774 52.037 0.145 0.000 0.628 170 A CB -0.728 18.240 19.000 -0.054 0.000 0.814 170 A HN 0.198 nan 8.150 nan 0.000 0.444 171 V N 0.341 120.318 119.914 0.105 0.000 2.295 171 V HA -0.216 3.900 4.120 -0.006 0.000 0.246 171 V C 2.480 178.627 176.094 0.088 0.000 1.049 171 V CA 2.074 64.435 62.300 0.101 0.000 1.024 171 V CB -0.726 31.130 31.823 0.054 0.000 0.648 171 V HN 0.524 nan 8.190 nan 0.000 0.447 172 E N 0.377 120.613 120.200 0.060 0.000 2.204 172 E HA -0.145 4.201 4.350 -0.006 0.000 0.195 172 E C 2.198 178.820 176.600 0.037 0.000 0.990 172 E CA 1.365 57.787 56.400 0.036 0.000 0.821 172 E CB -0.342 29.366 29.700 0.013 0.000 0.750 172 E HN 0.595 nan 8.360 nan 0.000 0.477 173 A N -0.030 122.832 122.820 0.070 0.000 2.206 173 A HA 0.213 4.529 4.320 -0.006 0.000 0.211 173 A C 1.700 179.270 177.584 -0.023 0.000 1.158 173 A CA 1.182 53.245 52.037 0.043 0.000 0.761 173 A CB -0.114 18.951 19.000 0.110 0.000 0.801 173 A HN 0.294 nan 8.150 nan 0.000 0.473 174 G N -2.300 106.511 108.800 0.019 0.000 2.144 174 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.218 174 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.218 174 G C -0.017 174.856 174.900 -0.044 0.000 0.988 174 G CA -0.169 44.915 45.100 -0.027 0.000 0.659 174 G HN 0.264 nan 8.290 nan 0.000 0.522 175 F N 1.638 121.604 119.950 0.026 0.000 2.563 175 F HA 0.239 4.762 4.527 -0.006 0.000 0.363 175 F C 1.638 177.486 175.800 0.080 0.000 1.123 175 F CA 0.646 58.671 58.000 0.043 0.000 1.307 175 F CB 0.627 39.647 39.000 0.033 0.000 1.115 175 F HN 0.037 nan 8.300 nan 0.000 0.592 176 D N 1.416 121.990 120.400 0.291 0.000 2.277 176 D HA -0.109 4.527 4.640 -0.006 0.000 0.208 176 D C -0.280 176.250 176.300 0.383 0.000 0.962 176 D CA 1.107 55.256 54.000 0.249 0.000 0.865 176 D CB 0.179 41.083 40.800 0.173 0.000 0.939 176 D HN 0.458 nan 8.370 nan 0.000 0.510 177 W N 0.421 121.827 121.300 0.178 0.000 3.425 177 W HA 0.359 5.017 4.660 -0.005 0.000 0.318 177 W C -1.816 174.810 176.519 0.178 0.000 1.201 177 W CA -0.621 56.825 57.345 0.170 0.000 1.212 177 W CB 1.220 30.765 29.460 0.141 0.000 1.355 177 W HN -0.478 nan 8.180 nan 0.000 0.515 178 V N 5.992 125.764 119.914 -0.237 0.000 2.686 178 V HA 0.444 4.560 4.120 -0.006 0.000 0.306 178 V C -1.801 174.051 176.094 -0.403 0.000 1.065 178 V CA -0.909 61.255 62.300 -0.227 0.000 0.894 178 V CB 1.829 33.589 31.823 -0.105 0.000 1.004 178 V HN 0.300 nan 8.190 nan 0.000 0.424 179 Y N 5.255 125.306 120.300 -0.415 0.000 2.332 179 Y HA 0.460 5.007 4.550 -0.005 0.000 0.325 179 Y C -1.180 174.687 175.900 -0.054 0.000 1.054 179 Y CA -1.808 56.072 58.100 -0.365 0.000 1.119 179 Y CB 1.375 39.433 38.460 -0.671 0.000 1.168 179 Y HN 0.693 nan 8.280 nan 0.000 0.439 180 Y N 6.616 126.803 120.300 -0.189 0.000 2.532 180 Y HA 0.193 4.738 4.550 -0.008 0.000 0.337 180 Y C 1.258 176.842 175.900 -0.527 0.000 1.274 180 Y CA 0.139 58.086 58.100 -0.256 0.000 1.817 180 Y CB -0.177 38.254 38.460 -0.048 0.000 1.769 180 Y HN 0.904 nan 8.280 nan 0.000 0.447 181 E N 1.867 121.656 120.200 -0.685 0.000 2.112 181 E HA -0.015 4.331 4.350 -0.006 0.000 0.190 181 E C 0.211 176.591 176.600 -0.366 0.000 0.979 181 E CA 0.761 56.535 56.400 -1.042 0.000 0.814 181 E CB 0.308 29.464 29.700 -0.907 0.000 0.762 181 E HN 0.508 nan 8.360 nan 0.000 0.460 182 S N -1.522 114.034 115.700 -0.240 0.000 2.618 182 S HA 0.294 4.761 4.470 -0.006 0.000 0.277 182 S C 0.298 175.035 174.600 0.227 0.000 1.138 182 S CA -0.965 57.320 58.200 0.141 0.000 0.844 182 S CB 1.639 64.973 63.200 0.223 0.000 1.127 182 S HN -0.052 nan 8.310 nan 0.000 0.474 183 K N 0.709 121.161 120.400 0.087 0.000 2.360 183 K HA 0.046 4.362 4.320 -0.006 0.000 0.201 183 K C 1.669 178.424 176.600 0.258 0.000 1.046 183 K CA 1.338 57.651 56.287 0.043 0.000 0.945 183 K CB -0.764 31.623 32.500 -0.188 0.000 0.750 183 K HN 0.732 nan 8.250 nan 0.000 0.464 184 A N 1.257 124.251 122.820 0.291 0.000 2.267 184 A HA 0.003 4.320 4.320 -0.006 0.000 0.213 184 A C 0.419 178.240 177.584 0.395 0.000 1.192 184 A CA 0.117 52.377 52.037 0.372 0.000 0.851 184 A CB -0.181 18.965 19.000 0.242 0.000 0.881 184 A HN 0.483 nan 8.150 nan 0.000 0.494 185 H N -3.457 115.695 119.070 0.137 0.000 2.987 185 H HA 0.478 5.030 4.556 -0.007 0.000 0.316 185 H C -2.370 172.910 175.328 -0.080 0.000 1.380 185 H CA -0.786 55.192 56.048 -0.117 0.000 1.160 185 H CB 0.440 30.169 29.762 -0.055 0.000 1.865 185 H HN -0.078 nan 8.280 nan 0.000 0.521 186 V N 1.954 121.713 119.914 -0.258 0.000 2.459 186 V HA 0.191 4.308 4.120 -0.006 0.000 0.295 186 V C -0.135 175.939 176.094 -0.033 0.000 1.029 186 V CA -0.605 61.545 62.300 -0.250 0.000 0.874 186 V CB 0.997 32.633 31.823 -0.311 0.000 0.985 186 V HN 0.901 nan 8.190 nan 0.000 0.438 187 H N 3.870 122.894 119.070 -0.076 0.000 2.552 187 H HA 0.560 5.112 4.556 -0.007 0.000 0.311 187 H C -0.804 174.512 175.328 -0.021 0.000 1.071 187 H CA -0.215 55.889 56.048 0.094 0.000 1.307 187 H CB 0.791 30.713 29.762 0.266 0.000 1.416 187 H HN 0.759 nan 8.280 nan 0.000 0.464 188 C N 4.597 123.607 119.300 -0.483 0.000 2.455 188 C HA 0.698 5.154 4.460 -0.006 0.000 0.320 188 C C -0.503 174.249 174.990 -0.397 0.000 1.226 188 C CA -0.670 58.039 59.018 -0.515 0.000 1.569 188 C CB 0.388 27.434 27.740 -1.157 0.000 2.200 188 C HN 0.964 nan 8.230 nan 0.000 0.491 189 S N 1.125 116.848 115.700 0.037 0.000 2.661 189 S HA 0.921 5.387 4.470 -0.006 0.000 0.285 189 S C -0.808 173.994 174.600 0.337 0.000 1.138 189 S CA -0.622 57.672 58.200 0.157 0.000 0.855 189 S CB 1.297 64.587 63.200 0.149 0.000 1.136 189 S HN 1.499 nan 8.310 nan 0.000 0.484 190 V N -1.126 118.915 119.914 0.212 0.000 3.040 190 V HA 0.765 4.881 4.120 -0.006 0.000 0.312 190 V C -0.395 175.746 176.094 0.078 0.000 1.115 190 V CA -1.321 61.062 62.300 0.139 0.000 0.998 190 V CB 1.311 33.168 31.823 0.058 0.000 1.042 190 V HN 1.278 nan 8.190 nan 0.000 0.433 191 K N 1.778 122.207 120.400 0.048 0.000 2.180 191 K HA 0.576 4.892 4.320 -0.006 0.000 0.251 191 K C 0.342 176.938 176.600 -0.008 0.000 1.014 191 K CA 0.209 56.508 56.287 0.021 0.000 0.913 191 K CB 0.965 33.471 32.500 0.011 0.000 1.008 191 K HN 1.089 nan 8.250 nan 0.000 0.490 192 S N -0.636 115.057 115.700 -0.013 0.000 2.693 192 S HA 0.060 4.526 4.470 -0.006 0.000 0.276 192 S C 0.547 175.053 174.600 -0.156 0.000 1.192 192 S CA -0.464 57.703 58.200 -0.056 0.000 0.994 192 S CB 1.075 64.304 63.200 0.048 0.000 1.012 192 S HN 0.808 nan 8.310 nan 0.000 0.550 193 E N -0.572 119.403 120.200 -0.375 0.000 2.403 193 E HA 0.058 4.405 4.350 -0.006 0.000 0.187 193 E C -0.133 176.192 176.600 -0.458 0.000 1.073 193 E CA -0.053 56.099 56.400 -0.413 0.000 0.888 193 E CB -0.416 29.026 29.700 -0.431 0.000 1.035 193 E HN 0.706 nan 8.360 nan 0.000 0.471 194 H N 0.379 119.436 119.070 -0.022 0.000 2.503 194 H HA 0.321 4.874 4.556 -0.006 0.000 0.296 194 H C -0.116 175.202 175.328 -0.017 0.000 1.097 194 H CA -0.311 55.724 56.048 -0.021 0.000 1.055 194 H CB 0.813 30.559 29.762 -0.027 0.000 1.580 194 H HN 0.072 nan 8.280 nan 0.000 0.546 195 S N -0.041 115.682 115.700 0.039 0.000 2.941 195 S HA 0.267 4.733 4.470 -0.006 0.000 0.251 195 S C 1.757 176.362 174.600 0.008 0.000 1.029 195 S CA 0.103 58.319 58.200 0.026 0.000 1.062 195 S CB 0.698 63.910 63.200 0.019 0.000 0.977 195 S HN 0.514 nan 8.310 nan 0.000 0.552 196 A N 1.653 124.474 122.820 0.003 0.000 1.930 196 A HA 0.430 4.746 4.320 -0.006 0.000 0.217 196 A C 1.497 179.082 177.584 0.000 0.000 1.175 196 A CA 1.184 53.217 52.037 -0.007 0.000 0.627 196 A CB -0.652 18.340 19.000 -0.014 0.000 0.815 196 A HN 0.628 nan 8.150 nan 0.000 0.443 197 A N 0.000 122.825 122.820 0.008 0.000 2.254 197 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 197 A CA 0.000 52.041 52.037 0.007 0.000 0.836 197 A CB 0.000 19.006 19.000 0.010 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486