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 3k7j_1_B DATA FIRST_RESID 41 DATA SEQUENCE PRKLVPLAYK QFSPNVPEKT LGASGRYEGK IARSSERFKE LTPNYNPDII DATA SEQUENCE FKXXXXXXAE RLMTQRCKDR LNSLAISVMN QWPGVKLRVT EGWDEDGHHS DATA SEQUENCE EESLHYEGRA VDITTSDRDR NKYGLLARLA VEAGFDWVYY ESKAHVHCSV DATA SEQUENCE KS 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 -0.013 0.000 1.155 41 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 41 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 42 R N 0.407 120.898 120.500 -0.015 0.000 2.637 42 R HA 0.573 4.894 4.340 -0.033 0.000 0.291 42 R C -0.217 176.073 176.300 -0.016 0.000 0.963 42 R CA -0.860 55.232 56.100 -0.013 0.000 0.901 42 R CB 1.407 31.701 30.300 -0.010 0.000 1.160 42 R HN 0.412 nan 8.270 nan 0.000 0.457 43 K N 2.733 123.125 120.400 -0.013 0.000 2.447 43 K HA 0.069 4.369 4.320 -0.033 0.000 0.281 43 K C -0.620 175.971 176.600 -0.015 0.000 1.031 43 K CA 0.069 56.348 56.287 -0.014 0.000 1.019 43 K CB 0.360 32.855 32.500 -0.008 0.000 0.918 43 K HN 0.513 nan 8.250 nan 0.000 0.476 44 L N 5.658 126.867 121.223 -0.024 0.000 2.295 44 L HA 0.168 4.488 4.340 -0.033 0.000 0.288 44 L C -0.538 176.326 176.870 -0.010 0.000 1.079 44 L CA -0.806 54.020 54.840 -0.024 0.000 0.830 44 L CB 1.167 43.196 42.059 -0.049 0.000 1.200 44 L HN 0.366 nan 8.230 nan 0.000 0.438 45 V N 5.929 125.844 119.914 0.002 0.000 2.383 45 V HA 0.261 4.361 4.120 -0.033 0.000 0.275 45 V C -1.926 174.185 176.094 0.029 0.000 1.036 45 V CA -1.777 60.532 62.300 0.015 0.000 0.889 45 V CB 1.125 32.957 31.823 0.014 0.000 0.985 45 V HN 0.575 nan 8.190 nan 0.000 0.459 46 P HA 0.151 nan 4.420 nan 0.000 0.269 46 P C -0.451 176.902 177.300 0.088 0.000 1.209 46 P CA -0.422 62.721 63.100 0.072 0.000 0.776 46 P CB 0.456 32.216 31.700 0.100 0.000 0.876 47 L N 1.899 123.184 121.223 0.103 0.000 2.456 47 L HA 0.300 4.621 4.340 -0.033 0.000 0.272 47 L C 0.992 178.034 176.870 0.285 0.000 1.189 47 L CA 0.328 55.260 54.840 0.152 0.000 0.846 47 L CB -0.361 41.789 42.059 0.152 0.000 1.111 47 L HN 0.415 nan 8.230 nan 0.000 0.475 48 A N 2.800 125.734 122.820 0.189 0.000 2.332 48 A HA 0.202 4.503 4.320 -0.033 0.000 0.258 48 A C -0.640 176.985 177.584 0.068 0.000 1.087 48 A CA -0.354 51.774 52.037 0.152 0.000 0.802 48 A CB -0.160 18.869 19.000 0.047 0.000 1.042 48 A HN 0.564 nan 8.150 nan 0.000 0.489 49 Y N 1.459 121.560 120.300 -0.333 0.000 2.721 49 Y HA 0.125 4.655 4.550 -0.033 0.000 0.329 49 Y C 0.957 176.648 175.900 -0.348 0.000 1.211 49 Y CA 1.046 58.682 58.100 -0.773 0.000 1.512 49 Y CB 0.213 38.318 38.460 -0.591 0.000 1.249 49 Y HN 0.832 nan 8.280 nan 0.000 0.549 50 K N 2.056 121.994 120.400 -0.771 0.000 3.548 50 K HA -0.296 4.004 4.320 -0.033 0.000 0.296 50 K C -0.023 176.586 176.600 0.015 0.000 1.324 50 K CA 1.237 57.280 56.287 -0.406 0.000 0.976 50 K CB -1.346 30.842 32.500 -0.519 0.000 1.294 50 K HN 0.938 nan 8.250 nan 0.000 0.464 51 Q N 0.382 120.166 119.800 -0.026 0.000 2.299 51 Q HA 0.433 4.753 4.340 -0.033 0.000 0.246 51 Q C -0.397 175.643 176.000 0.067 0.000 0.935 51 Q CA -0.445 55.303 55.803 -0.093 0.000 0.887 51 Q CB 0.508 29.205 28.738 -0.067 0.000 1.223 51 Q HN 0.138 nan 8.270 nan 0.000 0.439 52 F N -0.043 119.905 119.950 -0.004 0.000 2.563 52 F HA 0.692 5.201 4.527 -0.031 0.000 0.316 52 F C -0.701 174.983 175.800 -0.193 0.000 1.076 52 F CA -1.133 56.726 58.000 -0.234 0.000 0.921 52 F CB 1.937 40.590 39.000 -0.578 0.000 1.209 52 F HN 0.359 nan 8.300 nan 0.000 0.462 53 S N 3.172 118.809 115.700 -0.105 0.000 2.614 53 S HA 0.640 5.091 4.470 -0.033 0.000 0.288 53 S C -2.919 171.703 174.600 0.036 0.000 1.137 53 S CA -1.503 56.694 58.200 -0.005 0.000 0.992 53 S CB 1.569 64.764 63.200 -0.008 0.000 1.026 53 S HN 0.541 nan 8.310 nan 0.000 0.486 54 P HA 0.195 nan 4.420 nan 0.000 0.273 54 P C -0.514 176.983 177.300 0.328 0.000 1.250 54 P CA -0.450 62.779 63.100 0.216 0.000 0.793 54 P CB 0.350 32.183 31.700 0.221 0.000 1.011 55 N N 0.402 119.231 118.700 0.216 0.000 3.243 55 N HA 0.188 4.909 4.740 -0.033 0.000 0.310 55 N C -0.592 175.148 175.510 0.383 0.000 1.313 55 N CA -0.184 52.987 53.050 0.203 0.000 1.204 55 N CB -1.175 37.310 38.487 -0.004 0.000 1.483 55 N HN 0.199 nan 8.380 nan 0.000 0.553 56 V N -2.141 118.117 119.914 0.573 0.000 3.159 56 V HA 0.757 4.857 4.120 -0.033 0.000 0.308 56 V C -2.742 173.505 176.094 0.256 0.000 1.190 56 V CA -2.571 59.954 62.300 0.374 0.000 1.037 56 V CB 1.675 33.615 31.823 0.195 0.000 1.060 56 V HN -0.069 nan 8.190 nan 0.000 0.437 57 P HA 0.136 nan 4.420 nan 0.000 0.266 57 P C 0.753 177.652 177.300 -0.669 0.000 1.195 57 P CA 0.343 63.219 63.100 -0.373 0.000 0.768 57 P CB 0.563 32.108 31.700 -0.259 0.000 0.838 58 E N 2.165 121.555 120.200 -1.350 0.000 2.130 58 E HA -0.267 4.063 4.350 -0.033 0.000 0.196 58 E C 0.831 176.933 176.600 -0.829 0.000 0.998 58 E CA 1.436 56.676 56.400 -1.935 0.000 0.806 58 E CB 0.010 28.424 29.700 -2.143 0.000 0.738 58 E HN 0.139 nan 8.360 nan 0.000 0.459 59 K N 0.803 120.884 120.400 -0.532 0.000 2.487 59 K HA 0.018 4.318 4.320 -0.033 0.000 0.192 59 K C 0.073 176.562 176.600 -0.185 0.000 1.027 59 K CA 0.497 56.618 56.287 -0.277 0.000 1.054 59 K CB -0.103 32.281 32.500 -0.194 0.000 0.824 59 K HN 0.279 nan 8.250 nan 0.000 0.510 60 T N -2.463 111.971 114.554 -0.200 0.000 2.868 60 T HA 0.180 4.510 4.350 -0.033 0.000 0.292 60 T C 1.502 176.166 174.700 -0.060 0.000 1.028 60 T CA -0.571 61.468 62.100 -0.102 0.000 1.059 60 T CB 0.900 69.725 68.868 -0.071 0.000 0.991 60 T HN -0.029 nan 8.240 nan 0.000 0.531 61 L N 1.473 122.679 121.223 -0.028 0.000 2.131 61 L HA 0.079 4.399 4.340 -0.033 0.000 0.210 61 L C 2.819 179.695 176.870 0.010 0.000 1.092 61 L CA 1.368 56.202 54.840 -0.010 0.000 0.759 61 L CB -0.846 41.210 42.059 -0.005 0.000 0.903 61 L HN 1.005 nan 8.230 nan 0.000 0.435 62 G N -0.912 107.902 108.800 0.022 0.000 2.744 62 G HA2 0.177 4.118 3.960 -0.033 0.000 0.211 62 G HA3 0.177 4.118 3.960 -0.033 0.000 0.211 62 G C 0.947 175.896 174.900 0.081 0.000 1.143 62 G CA 0.706 45.836 45.100 0.050 0.000 0.788 62 G HN 0.443 nan 8.290 nan 0.000 0.534 63 A N 0.009 122.866 122.820 0.061 0.000 3.515 63 A HA 0.647 4.947 4.320 -0.033 0.000 0.195 63 A C 1.776 179.402 177.584 0.069 0.000 1.726 63 A CA 0.707 52.807 52.037 0.106 0.000 1.882 63 A CB -0.265 18.737 19.000 0.003 0.000 1.472 63 A HN 0.064 nan 8.150 nan 0.000 0.476 64 S N -0.457 115.241 115.700 -0.004 0.000 2.556 64 S HA 0.444 4.894 4.470 -0.033 0.000 0.216 64 S C 0.857 175.441 174.600 -0.027 0.000 0.970 64 S CA 0.717 58.926 58.200 0.016 0.000 0.912 64 S CB -0.445 62.781 63.200 0.042 0.000 0.790 64 S HN 1.882 nan 8.310 nan 0.000 0.504 65 G N 2.406 111.171 108.800 -0.058 0.000 2.750 65 G HA2 -0.204 3.736 3.960 -0.033 0.000 0.228 65 G HA3 -0.204 3.736 3.960 -0.033 0.000 0.228 65 G C -0.773 174.099 174.900 -0.046 0.000 1.367 65 G CA -1.012 44.061 45.100 -0.045 0.000 0.871 65 G HN 0.290 nan 8.290 nan 0.000 0.560 66 R N -0.792 119.695 120.500 -0.021 0.000 2.694 66 R HA 0.295 4.615 4.340 -0.033 0.000 0.268 66 R C 0.281 176.614 176.300 0.056 0.000 1.061 66 R CA -0.542 55.563 56.100 0.009 0.000 1.133 66 R CB -0.138 30.167 30.300 0.008 0.000 1.020 66 R HN 0.620 nan 8.270 nan 0.000 0.475 67 Y N 1.214 121.490 120.300 -0.040 0.000 2.526 67 Y HA -0.034 4.492 4.550 -0.040 0.000 0.330 67 Y C 0.629 176.537 175.900 0.014 0.000 1.156 67 Y CA 0.451 58.546 58.100 -0.008 0.000 1.419 67 Y CB 0.589 39.049 38.460 0.000 0.000 1.250 67 Y HN 0.637 nan 8.280 nan 0.000 0.540 68 E N 3.836 123.742 120.200 -0.491 0.000 2.538 68 E HA 0.331 4.661 4.350 -0.033 0.000 0.207 68 E C 0.301 176.585 176.600 -0.527 0.000 1.002 68 E CA 0.297 56.469 56.400 -0.380 0.000 0.952 68 E CB 0.300 29.888 29.700 -0.187 0.000 1.031 68 E HN 0.978 nan 8.360 nan 0.000 0.476 69 G N 1.924 110.016 108.800 -1.180 0.000 2.629 69 G HA2 -0.194 3.746 3.960 -0.033 0.000 0.686 69 G HA3 -0.194 3.746 3.960 -0.033 0.000 0.686 69 G C -0.817 173.949 174.900 -0.224 0.000 1.232 69 G CA -1.026 43.681 45.100 -0.654 0.000 0.803 69 G HN 0.008 nan 8.290 nan 0.000 0.638 70 K N -0.258 120.207 120.400 0.107 0.000 2.436 70 K HA 0.289 4.589 4.320 -0.033 0.000 0.275 70 K C 0.456 177.174 176.600 0.196 0.000 0.999 70 K CA 0.268 56.697 56.287 0.237 0.000 0.980 70 K CB 0.737 33.321 32.500 0.139 0.000 0.919 70 K HN 0.391 nan 8.250 nan 0.000 0.484 71 I N 2.579 123.353 120.570 0.339 0.000 2.330 71 I HA 0.186 4.336 4.170 -0.033 0.000 0.289 71 I C 0.106 176.525 176.117 0.502 0.000 1.001 71 I CA -0.498 60.999 61.300 0.327 0.000 1.193 71 I CB 1.543 39.680 38.000 0.227 0.000 1.345 71 I HN 0.642 nan 8.210 nan 0.000 0.461 72 A N 6.640 129.645 122.820 0.309 0.000 2.282 72 A HA 0.500 4.800 4.320 -0.033 0.000 0.319 72 A C 1.258 178.937 177.584 0.158 0.000 1.121 72 A CA -0.598 51.595 52.037 0.260 0.000 0.836 72 A CB 0.809 19.865 19.000 0.094 0.000 1.146 72 A HN 0.732 nan 8.150 nan 0.000 0.494 73 R N 0.784 121.280 120.500 -0.006 0.000 2.154 73 R HA -0.162 4.159 4.340 -0.033 0.000 0.248 73 R C 2.015 178.024 176.300 -0.485 0.000 1.155 73 R CA 2.002 57.731 56.100 -0.618 0.000 0.979 73 R CB -0.666 29.396 30.300 -0.396 0.000 0.869 73 R HN 0.876 nan 8.270 nan 0.000 0.452 74 S N -0.472 115.129 115.700 -0.165 0.000 2.527 74 S HA 0.074 4.525 4.470 -0.033 0.000 0.222 74 S C 0.917 175.514 174.600 -0.005 0.000 0.985 74 S CA -0.293 57.860 58.200 -0.079 0.000 0.921 74 S CB 0.240 63.414 63.200 -0.044 0.000 0.772 74 S HN -0.030 nan 8.310 nan 0.000 0.529 75 S N 2.005 117.729 115.700 0.040 0.000 2.572 75 S HA 0.118 4.568 4.470 -0.033 0.000 0.279 75 S C 1.132 175.797 174.600 0.108 0.000 1.341 75 S CA -0.351 57.897 58.200 0.081 0.000 1.043 75 S CB 1.100 64.367 63.200 0.112 0.000 0.887 75 S HN 0.623 nan 8.310 nan 0.000 0.516 76 E N 2.323 122.563 120.200 0.067 0.000 2.153 76 E HA -0.149 4.181 4.350 -0.033 0.000 0.194 76 E C 1.718 178.348 176.600 0.049 0.000 0.988 76 E CA 0.988 57.421 56.400 0.055 0.000 0.811 76 E CB 0.057 29.773 29.700 0.027 0.000 0.746 76 E HN 0.493 nan 8.360 nan 0.000 0.466 77 R N -0.539 119.987 120.500 0.042 0.000 2.237 77 R HA -0.088 4.232 4.340 -0.033 0.000 0.219 77 R C 1.976 178.269 176.300 -0.012 0.000 1.080 77 R CA 0.826 56.929 56.100 0.004 0.000 0.995 77 R CB -0.299 30.000 30.300 -0.002 0.000 0.875 77 R HN 0.238 nan 8.270 nan 0.000 0.462 78 F N 2.022 121.910 119.950 -0.102 0.000 2.333 78 F HA -0.140 4.375 4.527 -0.018 0.000 0.300 78 F C 1.240 176.939 175.800 -0.168 0.000 1.083 78 F CA 1.353 59.248 58.000 -0.176 0.000 1.395 78 F CB 0.160 39.093 39.000 -0.113 0.000 1.056 78 F HN -0.192 nan 8.300 nan 0.000 0.529 79 K N 0.203 120.521 120.400 -0.137 0.000 2.487 79 K HA -0.032 4.269 4.320 -0.033 0.000 0.192 79 K C 1.154 177.618 176.600 -0.226 0.000 1.027 79 K CA 0.590 56.763 56.287 -0.191 0.000 1.054 79 K CB -0.093 32.380 32.500 -0.045 0.000 0.824 79 K HN 0.454 nan 8.250 nan 0.000 0.510 80 E N 0.580 120.634 120.200 -0.243 0.000 2.474 80 E HA 0.095 4.425 4.350 -0.033 0.000 0.194 80 E C -0.044 176.388 176.600 -0.281 0.000 1.041 80 E CA -0.025 56.250 56.400 -0.209 0.000 0.874 80 E CB 0.350 29.960 29.700 -0.150 0.000 0.914 80 E HN 0.169 nan 8.360 nan 0.000 0.498 81 L N 1.513 122.463 121.223 -0.456 0.000 2.292 81 L HA 0.281 4.601 4.340 -0.033 0.000 0.284 81 L C 0.001 176.611 176.870 -0.433 0.000 1.065 81 L CA -0.183 54.353 54.840 -0.507 0.000 0.806 81 L CB 1.378 42.952 42.059 -0.809 0.000 1.175 81 L HN -0.099 nan 8.230 nan 0.000 0.431 82 T N 3.194 117.578 114.554 -0.284 0.000 2.863 82 T HA 0.436 4.767 4.350 -0.033 0.000 0.285 82 T C -2.597 171.990 174.700 -0.187 0.000 1.009 82 T CA -1.421 60.558 62.100 -0.201 0.000 0.989 82 T CB 2.056 70.848 68.868 -0.127 0.000 1.004 82 T HN 0.363 nan 8.240 nan 0.000 0.455 83 P HA 0.215 nan 4.420 nan 0.000 0.280 83 P C -0.780 176.306 177.300 -0.357 0.000 1.244 83 P CA -0.545 62.365 63.100 -0.316 0.000 0.784 83 P CB 0.610 32.109 31.700 -0.335 0.000 0.913 84 N N 2.486 120.929 118.700 -0.428 0.000 2.437 84 N HA 0.135 4.856 4.740 -0.033 0.000 0.259 84 N C -0.763 174.505 175.510 -0.404 0.000 0.983 84 N CA -0.311 52.594 53.050 -0.241 0.000 0.937 84 N CB 0.101 38.596 38.487 0.013 0.000 1.122 84 N HN 0.261 nan 8.380 nan 0.000 0.499 85 Y N 1.153 121.459 120.300 0.010 0.000 2.681 85 Y HA 0.245 4.775 4.550 -0.033 0.000 0.267 85 Y C 0.791 176.754 175.900 0.105 0.000 1.166 85 Y CA -0.733 57.381 58.100 0.023 0.000 1.209 85 Y CB -0.272 38.187 38.460 -0.002 0.000 1.161 85 Y HN 0.469 nan 8.280 nan 0.000 0.534 86 N N 2.898 121.749 118.700 0.252 0.000 2.332 86 N HA -0.073 4.647 4.740 -0.033 0.000 0.274 86 N C -1.877 173.763 175.510 0.216 0.000 1.351 86 N CA -0.577 52.598 53.050 0.209 0.000 0.875 86 N CB 1.044 39.640 38.487 0.181 0.000 1.140 86 N HN 0.114 nan 8.380 nan 0.000 0.489 87 P HA -0.009 nan 4.420 nan 0.000 0.230 87 P C -0.069 177.295 177.300 0.106 0.000 1.158 87 P CA 0.908 64.088 63.100 0.134 0.000 0.769 87 P CB 0.353 32.110 31.700 0.096 0.000 0.807 88 D N -0.816 119.638 120.400 0.091 0.000 2.342 88 D HA 0.164 4.784 4.640 -0.033 0.000 0.221 88 D C 0.553 176.873 176.300 0.033 0.000 1.101 88 D CA 0.265 54.301 54.000 0.060 0.000 0.837 88 D CB 0.364 41.194 40.800 0.051 0.000 0.938 88 D HN 0.262 nan 8.370 nan 0.000 0.508 89 I N 1.491 122.081 120.570 0.034 0.000 2.465 89 I HA 0.214 4.364 4.170 -0.033 0.000 0.291 89 I C -0.169 175.863 176.117 -0.141 0.000 1.014 89 I CA -0.868 60.367 61.300 -0.108 0.000 1.093 89 I CB 2.465 40.334 38.000 -0.217 0.000 1.267 89 I HN -0.339 nan 8.210 nan 0.000 0.431 90 I N 5.599 126.046 120.570 -0.204 0.000 2.395 90 I HA 0.251 4.401 4.170 -0.033 0.000 0.289 90 I C -0.558 175.388 176.117 -0.286 0.000 1.023 90 I CA -0.073 61.155 61.300 -0.119 0.000 1.350 90 I CB 0.490 38.452 38.000 -0.062 0.000 1.409 90 I HN 0.343 nan 8.210 nan 0.000 0.507 91 F N 5.471 125.440 119.950 0.030 0.000 2.403 91 F HA 0.353 4.860 4.527 -0.033 0.000 0.355 91 F C 0.876 176.692 175.800 0.027 0.000 1.119 91 F CA -0.683 57.333 58.000 0.027 0.000 1.007 91 F CB 1.213 40.231 39.000 0.031 0.000 1.194 91 F HN 0.426 nan 8.300 nan 0.000 0.443 100 E N 0.602 120.894 120.200 0.154 0.000 2.267 100 E HA -0.131 4.199 4.350 -0.033 0.000 0.197 100 E C 1.829 178.523 176.600 0.157 0.000 0.998 100 E CA 1.143 57.672 56.400 0.216 0.000 0.830 100 E CB -0.138 29.735 29.700 0.289 0.000 0.751 100 E HN 0.503 nan 8.360 nan 0.000 0.491 101 R N -0.044 120.382 120.500 -0.125 0.000 2.240 101 R HA 0.110 4.430 4.340 -0.033 0.000 0.203 101 R C 0.364 176.574 176.300 -0.150 0.000 1.011 101 R CA 0.115 55.989 56.100 -0.377 0.000 1.007 101 R CB 0.166 30.028 30.300 -0.731 0.000 0.911 101 R HN 0.077 nan 8.270 nan 0.000 0.468 102 L N 2.952 124.178 121.223 0.005 0.000 2.278 102 L HA 0.325 4.645 4.340 -0.033 0.000 0.287 102 L C 0.100 176.956 176.870 -0.023 0.000 1.072 102 L CA 0.008 54.828 54.840 -0.032 0.000 0.819 102 L CB 0.774 42.851 42.059 0.030 0.000 1.176 102 L HN 0.098 nan 8.230 nan 0.000 0.435 103 M N 1.066 120.602 119.600 -0.108 0.000 2.682 103 M HA 0.472 4.933 4.480 -0.033 0.000 0.272 103 M C -0.341 175.888 176.300 -0.119 0.000 1.232 103 M CA -0.892 54.367 55.300 -0.068 0.000 0.849 103 M CB 1.937 34.553 32.600 0.027 0.000 1.695 103 M HN 0.372 nan 8.290 nan 0.000 0.481 104 T N -1.336 113.162 114.554 -0.093 0.000 2.748 104 T HA 0.127 4.457 4.350 -0.033 0.000 0.304 104 T C 0.760 175.415 174.700 -0.075 0.000 1.041 104 T CA 0.229 62.270 62.100 -0.098 0.000 1.033 104 T CB 1.025 69.850 68.868 -0.073 0.000 0.995 104 T HN 0.848 nan 8.240 nan 0.000 0.536 105 Q N 0.494 120.247 119.800 -0.078 0.000 2.061 105 Q HA -0.131 4.190 4.340 -0.033 0.000 0.204 105 Q C 2.469 178.432 176.000 -0.062 0.000 0.984 105 Q CA 1.903 57.667 55.803 -0.065 0.000 0.846 105 Q CB -0.391 28.310 28.738 -0.062 0.000 0.902 105 Q HN 0.785 nan 8.270 nan 0.000 0.421 106 R N -0.937 119.526 120.500 -0.062 0.000 2.081 106 R HA -0.145 4.175 4.340 -0.033 0.000 0.235 106 R C 2.471 178.712 176.300 -0.099 0.000 1.131 106 R CA 1.525 57.580 56.100 -0.075 0.000 0.960 106 R CB -0.861 29.404 30.300 -0.058 0.000 0.856 106 R HN 0.511 nan 8.270 nan 0.000 0.436 107 C N 0.870 120.140 119.300 -0.049 0.000 2.440 107 C HA -0.052 4.388 4.460 -0.033 0.000 0.278 107 C C 2.658 177.639 174.990 -0.015 0.000 1.295 107 C CA 1.032 60.051 59.018 0.001 0.000 1.738 107 C CB -0.736 27.050 27.740 0.076 0.000 1.987 107 C HN 0.535 nan 8.230 nan 0.000 0.492 108 K N 0.348 120.736 120.400 -0.020 0.000 2.009 108 K HA -0.177 4.123 4.320 -0.033 0.000 0.210 108 K C 1.662 178.235 176.600 -0.045 0.000 1.049 108 K CA 2.328 58.610 56.287 -0.009 0.000 0.929 108 K CB -0.300 32.187 32.500 -0.020 0.000 0.714 108 K HN 0.467 nan 8.250 nan 0.000 0.440 109 D N 0.239 120.589 120.400 -0.083 0.000 2.104 109 D HA -0.152 4.468 4.640 -0.033 0.000 0.194 109 D C 2.105 178.302 176.300 -0.171 0.000 0.994 109 D CA 0.984 54.923 54.000 -0.102 0.000 0.830 109 D CB -0.112 40.628 40.800 -0.100 0.000 0.959 109 D HN 0.152 nan 8.370 nan 0.000 0.452 110 R N 0.276 120.584 120.500 -0.321 0.000 2.096 110 R HA -0.060 4.260 4.340 -0.033 0.000 0.235 110 R C 2.339 178.356 176.300 -0.472 0.000 1.127 110 R CA 0.257 55.989 56.100 -0.612 0.000 0.968 110 R CB -1.198 28.311 30.300 -1.317 0.000 0.861 110 R HN 0.240 nan 8.270 nan 0.000 0.440 111 L N 1.672 122.776 121.223 -0.197 0.000 2.056 111 L HA -0.097 4.224 4.340 -0.033 0.000 0.207 111 L C 1.577 178.485 176.870 0.063 0.000 1.078 111 L CA 1.691 56.612 54.840 0.136 0.000 0.749 111 L CB -0.557 41.629 42.059 0.211 0.000 0.901 111 L HN 0.083 nan 8.230 nan 0.000 0.433 112 N N -1.191 117.518 118.700 0.015 0.000 2.244 112 N HA -0.166 4.554 4.740 -0.033 0.000 0.183 112 N C 2.044 177.557 175.510 0.005 0.000 1.016 112 N CA 1.348 54.411 53.050 0.021 0.000 0.866 112 N CB -0.342 38.154 38.487 0.015 0.000 0.980 112 N HN 0.388 nan 8.380 nan 0.000 0.430 113 S N 0.541 116.224 115.700 -0.029 0.000 2.383 113 S HA -0.029 4.422 4.470 -0.033 0.000 0.227 113 S C 1.810 176.412 174.600 0.003 0.000 1.026 113 S CA 0.409 58.591 58.200 -0.029 0.000 0.981 113 S CB -0.216 62.943 63.200 -0.068 0.000 0.818 113 S HN 0.191 nan 8.310 nan 0.000 0.472 114 L N 2.034 123.277 121.223 0.034 0.000 2.093 114 L HA 0.173 4.494 4.340 -0.033 0.000 0.208 114 L C 2.499 179.409 176.870 0.068 0.000 1.085 114 L CA 1.937 56.830 54.840 0.087 0.000 0.755 114 L CB -1.350 40.832 42.059 0.205 0.000 0.904 114 L HN 0.330 nan 8.230 nan 0.000 0.435 115 A N -0.150 122.704 122.820 0.056 0.000 1.917 115 A HA -0.244 4.057 4.320 -0.033 0.000 0.219 115 A C 2.272 179.881 177.584 0.042 0.000 1.182 115 A CA 2.376 54.439 52.037 0.044 0.000 0.633 115 A CB -0.897 18.125 19.000 0.038 0.000 0.819 115 A HN 0.525 nan 8.150 nan 0.000 0.448 116 I N -0.681 119.907 120.570 0.030 0.000 2.163 116 I HA -0.204 3.947 4.170 -0.033 0.000 0.240 116 I C 2.711 178.837 176.117 0.014 0.000 1.081 116 I CA 1.493 62.805 61.300 0.021 0.000 1.353 116 I CB -0.354 37.651 38.000 0.009 0.000 1.054 116 I HN 0.216 nan 8.210 nan 0.000 0.407 117 S N 0.279 115.984 115.700 0.008 0.000 2.382 117 S HA -0.133 4.317 4.470 -0.033 0.000 0.228 117 S C 2.112 176.697 174.600 -0.025 0.000 1.027 117 S CA 1.094 59.284 58.200 -0.017 0.000 0.991 117 S CB -0.236 62.953 63.200 -0.018 0.000 0.823 117 S HN 0.208 nan 8.310 nan 0.000 0.469 118 V N 2.162 122.102 119.914 0.044 0.000 2.295 118 V HA -0.199 3.901 4.120 -0.033 0.000 0.246 118 V C 2.204 178.388 176.094 0.150 0.000 1.049 118 V CA 1.735 64.120 62.300 0.141 0.000 1.024 118 V CB -0.577 31.377 31.823 0.219 0.000 0.648 118 V HN 0.513 nan 8.190 nan 0.000 0.447 119 M N -0.247 119.412 119.600 0.098 0.000 2.296 119 M HA -0.134 4.326 4.480 -0.033 0.000 0.265 119 M C 2.045 178.373 176.300 0.047 0.000 1.064 119 M CA 1.352 56.706 55.300 0.090 0.000 1.109 119 M CB -0.576 32.061 32.600 0.062 0.000 1.396 119 M HN 0.391 nan 8.290 nan 0.000 0.430 120 N N 0.405 119.102 118.700 -0.004 0.000 2.080 120 N HA -0.170 4.551 4.740 -0.033 0.000 0.189 120 N C 1.691 177.130 175.510 -0.119 0.000 1.036 120 N CA 1.259 54.280 53.050 -0.049 0.000 0.846 120 N CB -0.497 37.953 38.487 -0.061 0.000 1.015 120 N HN 0.271 nan 8.380 nan 0.000 0.423 121 Q N -0.306 119.351 119.800 -0.237 0.000 2.061 121 Q HA -0.086 4.234 4.340 -0.033 0.000 0.204 121 Q C -0.354 175.324 176.000 -0.536 0.000 0.984 121 Q CA 1.307 56.773 55.803 -0.562 0.000 0.846 121 Q CB 0.041 28.125 28.738 -1.091 0.000 0.902 121 Q HN 0.359 nan 8.270 nan 0.000 0.421 122 W N 0.922 122.225 121.300 0.005 0.000 2.483 122 W HA 0.375 5.015 4.660 -0.033 0.000 0.291 122 W C -2.480 174.042 176.519 0.005 0.000 0.997 122 W CA -2.564 54.784 57.345 0.006 0.000 1.591 122 W CB 0.566 30.032 29.460 0.009 0.000 1.434 122 W HN 0.036 nan 8.180 nan 0.000 0.420 123 P HA 0.022 nan 4.420 nan 0.000 0.260 123 P C 1.067 178.434 177.300 0.111 0.000 1.172 123 P CA 2.099 65.262 63.100 0.104 0.000 0.760 123 P CB 0.543 32.283 31.700 0.066 0.000 0.773 124 G N 1.166 110.019 108.800 0.088 0.000 2.217 124 G HA2 -0.196 3.744 3.960 -0.033 0.000 0.246 124 G HA3 -0.196 3.744 3.960 -0.033 0.000 0.246 124 G C 0.025 174.967 174.900 0.070 0.000 0.990 124 G CA -0.082 45.060 45.100 0.069 0.000 0.627 124 G HN 0.537 nan 8.290 nan 0.000 0.522 125 V N 1.106 121.085 119.914 0.108 0.000 2.630 125 V HA 0.685 4.786 4.120 -0.033 0.000 0.305 125 V C 0.347 176.501 176.094 0.101 0.000 1.046 125 V CA -0.630 61.722 62.300 0.088 0.000 0.934 125 V CB 1.825 33.702 31.823 0.091 0.000 1.003 125 V HN 0.296 nan 8.190 nan 0.000 0.451 126 K N 1.973 122.406 120.400 0.053 0.000 2.350 126 K HA 0.605 4.906 4.320 -0.033 0.000 0.241 126 K C -1.024 175.587 176.600 0.018 0.000 0.994 126 K CA -1.053 55.261 56.287 0.043 0.000 0.839 126 K CB 2.348 34.858 32.500 0.017 0.000 1.244 126 K HN 0.444 nan 8.250 nan 0.000 0.443 127 L N 1.656 122.885 121.223 0.009 0.000 2.461 127 L HA 0.197 4.518 4.340 -0.033 0.000 0.272 127 L C -0.266 176.530 176.870 -0.123 0.000 1.197 127 L CA 0.701 55.518 54.840 -0.039 0.000 0.836 127 L CB 0.371 42.413 42.059 -0.028 0.000 1.105 127 L HN 0.595 nan 8.230 nan 0.000 0.477 128 R N 3.310 123.713 120.500 -0.161 0.000 2.574 128 R HA 0.668 4.988 4.340 -0.033 0.000 0.288 128 R C -1.973 174.184 176.300 -0.238 0.000 1.004 128 R CA -0.747 55.227 56.100 -0.209 0.000 0.895 128 R CB 1.687 31.907 30.300 -0.133 0.000 1.191 128 R HN 0.534 nan 8.270 nan 0.000 0.444 129 V N 3.748 123.468 119.914 -0.325 0.000 2.398 129 V HA 0.260 4.360 4.120 -0.033 0.000 0.286 129 V C 0.994 177.050 176.094 -0.063 0.000 1.026 129 V CA -0.309 61.866 62.300 -0.207 0.000 0.868 129 V CB 1.466 33.141 31.823 -0.246 0.000 0.982 129 V HN 1.041 nan 8.190 nan 0.000 0.443 130 T N 0.217 114.748 114.554 -0.038 0.000 3.023 130 T HA 0.309 4.640 4.350 -0.033 0.000 0.253 130 T C 0.227 174.938 174.700 0.018 0.000 1.038 130 T CA 0.064 62.161 62.100 -0.004 0.000 0.962 130 T CB 0.306 69.160 68.868 -0.023 0.000 1.018 130 T HN 0.588 nan 8.240 nan 0.000 0.521 131 E N -0.767 119.455 120.200 0.037 0.000 2.388 131 E HA 0.592 4.922 4.350 -0.033 0.000 0.289 131 E C -0.082 176.636 176.600 0.198 0.000 0.944 131 E CA -0.383 56.067 56.400 0.083 0.000 0.792 131 E CB 1.160 30.843 29.700 -0.028 0.000 1.239 131 E HN 0.137 nan 8.360 nan 0.000 0.412 132 G N 2.338 111.300 108.800 0.269 0.000 3.244 132 G HA2 0.169 4.109 3.960 -0.033 0.000 0.197 132 G HA3 0.169 4.109 3.960 -0.033 0.000 0.197 132 G C -1.088 174.097 174.900 0.475 0.000 1.531 132 G CA -0.453 44.853 45.100 0.345 0.000 0.747 132 G HN 0.465 nan 8.290 nan 0.000 0.763 133 W N 2.713 124.142 121.300 0.215 0.000 2.308 133 W HA 0.510 5.146 4.660 -0.039 0.000 0.324 133 W C -0.916 175.760 176.519 0.262 0.000 1.387 133 W CA -0.842 56.640 57.345 0.229 0.000 1.250 133 W CB 0.615 30.178 29.460 0.172 0.000 1.257 133 W HN 0.224 nan 8.180 nan 0.000 0.554 134 D N 4.534 124.980 120.400 0.076 0.000 2.349 134 D HA 0.156 4.777 4.640 -0.033 0.000 0.232 134 D C 0.183 176.275 176.300 -0.347 0.000 1.071 134 D CA -0.187 53.800 54.000 -0.021 0.000 0.832 134 D CB 1.151 42.177 40.800 0.377 0.000 1.086 134 D HN 0.603 nan 8.370 nan 0.000 0.504 135 E N 1.950 121.798 120.200 -0.586 0.000 2.479 135 E HA 0.077 4.407 4.350 -0.033 0.000 0.193 135 E C -0.216 176.170 176.600 -0.356 0.000 1.049 135 E CA 0.124 56.201 56.400 -0.538 0.000 0.870 135 E CB 0.651 29.970 29.700 -0.634 0.000 0.944 135 E HN 0.408 nan 8.360 nan 0.000 0.492 136 D N 0.087 120.267 120.400 -0.368 0.000 2.571 136 D HA 0.097 4.718 4.640 -0.033 0.000 0.239 136 D C 0.672 176.581 176.300 -0.651 0.000 1.267 136 D CA -0.005 53.687 54.000 -0.514 0.000 0.823 136 D CB 0.985 41.415 40.800 -0.616 0.000 1.056 136 D HN 0.195 nan 8.370 nan 0.000 0.494 137 G N 1.643 110.185 108.800 -0.430 0.000 2.356 137 G HA2 -0.328 3.612 3.960 -0.033 0.000 0.296 137 G HA3 -0.328 3.612 3.960 -0.033 0.000 0.296 137 G C 0.416 175.270 174.900 -0.078 0.000 1.022 137 G CA 0.257 45.199 45.100 -0.263 0.000 0.961 137 G HN 0.540 nan 8.290 nan 0.000 0.510 138 H N -0.833 118.269 119.070 0.052 0.000 2.536 138 H HA 0.227 4.770 4.556 -0.021 0.000 0.276 138 H C 1.388 176.409 175.328 -0.511 0.000 1.019 138 H CA 0.214 56.120 56.048 -0.237 0.000 1.159 138 H CB 0.316 29.861 29.762 -0.363 0.000 1.373 138 H HN 0.654 nan 8.280 nan 0.000 0.584 139 H N -1.039 118.184 119.070 0.254 0.000 3.471 139 H HA 0.255 4.790 4.556 -0.036 0.000 0.318 139 H C 0.462 175.864 175.328 0.123 0.000 1.676 139 H CA -0.546 55.566 56.048 0.107 0.000 1.293 139 H CB 0.648 30.371 29.762 -0.065 0.000 1.738 139 H HN 0.179 nan 8.280 nan 0.000 0.690 140 S N 0.423 116.227 115.700 0.173 0.000 2.606 140 S HA -0.014 4.436 4.470 -0.033 0.000 0.257 140 S C 1.222 175.887 174.600 0.110 0.000 1.327 140 S CA -0.571 57.680 58.200 0.085 0.000 0.984 140 S CB 1.014 64.216 63.200 0.003 0.000 0.941 140 S HN 0.549 nan 8.310 nan 0.000 0.576 141 E N 1.157 121.386 120.200 0.049 0.000 2.108 141 E HA -0.198 4.132 4.350 -0.033 0.000 0.203 141 E C 0.253 176.837 176.600 -0.027 0.000 1.022 141 E CA 1.663 58.086 56.400 0.039 0.000 0.823 141 E CB -0.147 29.540 29.700 -0.022 0.000 0.744 141 E HN 0.802 nan 8.360 nan 0.000 0.456 142 E N 0.411 120.434 120.200 -0.296 0.000 3.898 142 E HA 0.176 4.506 4.350 -0.033 0.000 0.219 142 E C -0.945 175.177 176.600 -0.796 0.000 1.207 142 E CA -0.171 55.630 56.400 -0.999 0.000 1.240 142 E CB 1.169 30.217 29.700 -1.088 0.000 1.239 142 E HN -0.119 nan 8.360 nan 0.000 0.422 143 S N 1.109 116.473 115.700 -0.560 0.000 2.545 143 S HA 0.209 4.660 4.470 -0.033 0.000 0.275 143 S C 1.234 175.727 174.600 -0.179 0.000 1.299 143 S CA -0.515 57.402 58.200 -0.471 0.000 1.048 143 S CB 0.573 63.327 63.200 -0.744 0.000 0.938 143 S HN 0.505 nan 8.310 nan 0.000 0.496 144 L N 4.513 125.718 121.223 -0.030 0.000 2.456 144 L HA -0.049 4.272 4.340 -0.033 0.000 0.224 144 L C 2.054 178.933 176.870 0.016 0.000 1.148 144 L CA 0.590 55.472 54.840 0.069 0.000 0.825 144 L CB -0.594 41.485 42.059 0.032 0.000 0.937 144 L HN 0.792 nan 8.230 nan 0.000 0.450 145 H N -0.680 118.344 119.070 -0.077 0.000 2.422 145 H HA -0.168 4.367 4.556 -0.035 0.000 0.298 145 H C 1.906 177.404 175.328 0.283 0.000 1.098 145 H CA 1.551 57.591 56.048 -0.013 0.000 1.315 145 H CB 0.025 29.607 29.762 -0.300 0.000 1.382 145 H HN 0.345 nan 8.280 nan 0.000 0.523 146 Y N 1.076 121.628 120.300 0.420 0.000 2.509 146 Y HA -0.070 4.476 4.550 -0.007 0.000 0.293 146 Y C 1.642 177.859 175.900 0.528 0.000 1.133 146 Y CA 0.756 59.117 58.100 0.435 0.000 1.283 146 Y CB -0.064 38.634 38.460 0.397 0.000 1.001 146 Y HN 0.470 nan 8.280 nan 0.000 0.555 147 E N -1.596 118.907 120.200 0.505 0.000 2.734 147 E HA 0.382 4.712 4.350 -0.033 0.000 0.211 147 E C 1.105 177.772 176.600 0.111 0.000 0.991 147 E CA 0.208 56.771 56.400 0.271 0.000 1.065 147 E CB 0.284 30.058 29.700 0.124 0.000 1.047 147 E HN 0.160 nan 8.360 nan 0.000 0.470 148 G N 2.234 111.168 108.800 0.223 0.000 2.221 148 G HA2 -0.326 3.614 3.960 -0.033 0.000 0.265 148 G HA3 -0.326 3.614 3.960 -0.033 0.000 0.265 148 G C 0.540 175.460 174.900 0.032 0.000 1.041 148 G CA 0.304 45.451 45.100 0.079 0.000 0.807 148 G HN 0.332 nan 8.290 nan 0.000 0.502 149 R N -0.709 119.814 120.500 0.038 0.000 2.577 149 R HA 0.558 4.878 4.340 -0.033 0.000 0.344 149 R C 0.586 176.853 176.300 -0.055 0.000 1.037 149 R CA 0.647 56.752 56.100 0.009 0.000 1.102 149 R CB 0.941 31.253 30.300 0.020 0.000 1.313 149 R HN 0.781 nan 8.270 nan 0.000 0.561 150 A N 0.684 123.403 122.820 -0.168 0.000 2.549 150 A HA 0.629 4.929 4.320 -0.033 0.000 0.297 150 A C -0.883 176.467 177.584 -0.389 0.000 1.061 150 A CA -0.666 51.101 52.037 -0.450 0.000 0.690 150 A CB 1.785 20.277 19.000 -0.846 0.000 1.287 150 A HN 0.006 nan 8.150 nan 0.000 0.402 151 V N -0.913 118.791 119.914 -0.350 0.000 2.841 151 V HA 0.743 4.843 4.120 -0.033 0.000 0.310 151 V C -1.456 174.560 176.094 -0.131 0.000 1.090 151 V CA -0.958 61.282 62.300 -0.101 0.000 0.930 151 V CB 2.052 33.838 31.823 -0.062 0.000 1.014 151 V HN 0.705 nan 8.190 nan 0.000 0.425 152 D N 4.272 124.671 120.400 -0.002 0.000 2.198 152 D HA 0.706 5.327 4.640 -0.033 0.000 0.245 152 D C -0.140 176.077 176.300 -0.139 0.000 1.079 152 D CA 0.164 54.079 54.000 -0.142 0.000 0.854 152 D CB 2.211 42.737 40.800 -0.456 0.000 1.148 152 D HN 0.929 nan 8.370 nan 0.000 0.456 153 I N -1.560 118.922 120.570 -0.147 0.000 2.828 153 I HA 0.724 4.874 4.170 -0.033 0.000 0.302 153 I C -0.221 175.710 176.117 -0.310 0.000 1.101 153 I CA -0.716 60.465 61.300 -0.199 0.000 1.031 153 I CB 2.530 40.405 38.000 -0.209 0.000 1.231 153 I HN 0.290 nan 8.210 nan 0.000 0.427 154 T N -0.022 114.329 114.554 -0.338 0.000 2.716 154 T HA 0.622 4.952 4.350 -0.033 0.000 0.286 154 T C 0.061 174.586 174.700 -0.291 0.000 1.052 154 T CA -0.312 61.458 62.100 -0.551 0.000 1.024 154 T CB 1.417 70.058 68.868 -0.380 0.000 1.349 154 T HN 0.870 nan 8.240 nan 0.000 0.525 155 T N -0.318 114.122 114.554 -0.190 0.000 2.882 155 T HA 0.363 4.693 4.350 -0.033 0.000 0.287 155 T C 1.685 176.343 174.700 -0.069 0.000 1.014 155 T CA -0.100 61.929 62.100 -0.119 0.000 1.049 155 T CB 0.887 69.614 68.868 -0.235 0.000 1.001 155 T HN 0.943 nan 8.240 nan 0.000 0.525 156 S N 0.638 116.299 115.700 -0.064 0.000 2.419 156 S HA -0.181 4.270 4.470 -0.033 0.000 0.235 156 S C 1.360 175.940 174.600 -0.033 0.000 1.019 156 S CA 1.126 59.301 58.200 -0.041 0.000 0.982 156 S CB -0.709 62.475 63.200 -0.026 0.000 0.789 156 S HN 0.921 nan 8.310 nan 0.000 0.490 157 D N 0.880 121.246 120.400 -0.055 0.000 2.349 157 D HA -0.014 4.606 4.640 -0.033 0.000 0.224 157 D C 0.618 176.893 176.300 -0.041 0.000 1.029 157 D CA -0.094 53.872 54.000 -0.057 0.000 0.879 157 D CB -0.835 39.910 40.800 -0.092 0.000 0.906 157 D HN 0.422 nan 8.370 nan 0.000 0.528 158 R N -0.116 120.389 120.500 0.008 0.000 3.516 158 R HA -0.187 4.134 4.340 -0.033 0.000 0.271 158 R C -0.745 175.527 176.300 -0.047 0.000 1.098 158 R CA 0.884 57.028 56.100 0.074 0.000 0.732 158 R CB -2.137 28.193 30.300 0.050 0.000 1.152 158 R HN 0.215 nan 8.270 nan 0.000 0.455 159 D N 0.464 120.787 120.400 -0.129 0.000 2.402 159 D HA 0.091 4.711 4.640 -0.033 0.000 0.235 159 D C 1.081 177.022 176.300 -0.598 0.000 1.226 159 D CA -0.166 53.666 54.000 -0.280 0.000 0.918 159 D CB 0.532 41.172 40.800 -0.267 0.000 1.043 159 D HN 0.176 nan 8.370 nan 0.000 0.506 160 R N 2.352 122.391 120.500 -0.768 0.000 2.193 160 R HA -0.079 4.242 4.340 -0.033 0.000 0.229 160 R C 1.151 176.991 176.300 -0.766 0.000 1.110 160 R CA 0.561 55.870 56.100 -1.319 0.000 0.988 160 R CB 0.080 29.970 30.300 -0.684 0.000 0.871 160 R HN 0.389 nan 8.270 nan 0.000 0.458 161 N N 0.878 119.328 118.700 -0.415 0.000 2.453 161 N HA -0.113 4.607 4.740 -0.033 0.000 0.183 161 N C 1.001 176.437 175.510 -0.125 0.000 1.041 161 N CA 1.057 53.988 53.050 -0.198 0.000 0.900 161 N CB 0.100 38.510 38.487 -0.129 0.000 0.961 161 N HN 0.277 nan 8.380 nan 0.000 0.443 162 K N -0.389 119.881 120.400 -0.215 0.000 2.418 162 K HA 0.023 4.323 4.320 -0.033 0.000 0.195 162 K C 1.005 177.676 176.600 0.118 0.000 1.035 162 K CA 0.231 56.457 56.287 -0.101 0.000 1.003 162 K CB 0.101 32.248 32.500 -0.588 0.000 0.793 162 K HN 0.140 nan 8.250 nan 0.000 0.494 163 Y N 0.603 120.808 120.300 -0.158 0.000 2.242 163 Y HA -0.059 4.472 4.550 -0.032 0.000 0.291 163 Y C 2.521 178.126 175.900 -0.493 0.000 1.137 163 Y CA 0.774 58.694 58.100 -0.300 0.000 1.181 163 Y CB -1.290 36.968 38.460 -0.338 0.000 0.989 163 Y HN 0.097 nan 8.280 nan 0.000 0.527 164 G N 0.047 108.711 108.800 -0.227 0.000 2.440 164 G HA2 -0.248 3.693 3.960 -0.033 0.000 0.218 164 G HA3 -0.248 3.693 3.960 -0.033 0.000 0.218 164 G C 1.743 176.648 174.900 0.007 0.000 1.154 164 G CA 1.000 46.020 45.100 -0.133 0.000 0.767 164 G HN 0.357 nan 8.290 nan 0.000 0.552 165 L N 0.212 121.512 121.223 0.129 0.000 2.109 165 L HA 0.173 4.493 4.340 -0.033 0.000 0.207 165 L C 2.483 179.467 176.870 0.190 0.000 1.086 165 L CA 1.337 56.280 54.840 0.173 0.000 0.760 165 L CB -0.640 41.585 42.059 0.278 0.000 0.910 165 L HN 0.196 nan 8.230 nan 0.000 0.437 166 L N 0.103 121.508 121.223 0.304 0.000 2.079 166 L HA -0.122 4.198 4.340 -0.033 0.000 0.210 166 L C 2.470 179.365 176.870 0.041 0.000 1.081 166 L CA 2.120 57.102 54.840 0.236 0.000 0.752 166 L CB -1.084 41.055 42.059 0.135 0.000 0.896 166 L HN 0.265 nan 8.230 nan 0.000 0.433 167 A N -0.351 122.436 122.820 -0.055 0.000 1.902 167 A HA -0.250 4.051 4.320 -0.033 0.000 0.217 167 A C 2.422 179.999 177.584 -0.012 0.000 1.181 167 A CA 1.759 53.749 52.037 -0.079 0.000 0.623 167 A CB -0.637 18.281 19.000 -0.137 0.000 0.818 167 A HN 0.495 nan 8.150 nan 0.000 0.443 168 R N 0.292 120.797 120.500 0.008 0.000 2.081 168 R HA -0.014 4.306 4.340 -0.033 0.000 0.235 168 R C 1.834 178.146 176.300 0.019 0.000 1.131 168 R CA 1.715 57.824 56.100 0.016 0.000 0.960 168 R CB -1.024 29.284 30.300 0.013 0.000 0.856 168 R HN 0.511 nan 8.270 nan 0.000 0.436 169 L N -0.054 121.180 121.223 0.018 0.000 2.079 169 L HA -0.121 4.200 4.340 -0.033 0.000 0.210 169 L C 2.487 179.400 176.870 0.071 0.000 1.081 169 L CA 1.401 56.253 54.840 0.020 0.000 0.752 169 L CB -0.710 41.356 42.059 0.011 0.000 0.896 169 L HN 0.335 nan 8.230 nan 0.000 0.433 170 A N -0.285 122.589 122.820 0.089 0.000 1.902 170 A HA -0.136 4.164 4.320 -0.033 0.000 0.217 170 A C 2.339 180.064 177.584 0.234 0.000 1.181 170 A CA 1.695 53.846 52.037 0.189 0.000 0.623 170 A CB -0.755 18.264 19.000 0.032 0.000 0.818 170 A HN 0.190 nan 8.150 nan 0.000 0.443 171 V N 0.427 120.414 119.914 0.122 0.000 2.343 171 V HA -0.206 3.894 4.120 -0.033 0.000 0.247 171 V C 2.493 178.636 176.094 0.082 0.000 1.051 171 V CA 2.085 64.448 62.300 0.106 0.000 1.036 171 V CB -0.725 31.133 31.823 0.059 0.000 0.654 171 V HN 0.517 nan 8.190 nan 0.000 0.451 172 E N 0.519 120.753 120.200 0.056 0.000 2.153 172 E HA -0.121 4.210 4.350 -0.033 0.000 0.194 172 E C 2.177 178.790 176.600 0.022 0.000 0.988 172 E CA 1.366 57.783 56.400 0.028 0.000 0.811 172 E CB -0.437 29.268 29.700 0.008 0.000 0.746 172 E HN 0.591 nan 8.360 nan 0.000 0.466 173 A N -0.057 122.790 122.820 0.045 0.000 2.235 173 A HA 0.264 4.564 4.320 -0.033 0.000 0.208 173 A C 1.686 179.227 177.584 -0.072 0.000 1.172 173 A CA 1.139 53.177 52.037 0.002 0.000 0.786 173 A CB -0.174 18.852 19.000 0.044 0.000 0.804 173 A HN 0.288 nan 8.150 nan 0.000 0.479 174 G N -2.224 106.564 108.800 -0.019 0.000 2.159 174 G HA2 -0.214 3.726 3.960 -0.033 0.000 0.227 174 G HA3 -0.214 3.726 3.960 -0.033 0.000 0.227 174 G C -0.009 174.857 174.900 -0.057 0.000 0.986 174 G CA -0.154 44.916 45.100 -0.051 0.000 0.651 174 G HN 0.270 nan 8.290 nan 0.000 0.523 175 F N 1.919 121.880 119.950 0.019 0.000 2.607 175 F HA 0.223 4.729 4.527 -0.034 0.000 0.374 175 F C 1.631 177.472 175.800 0.068 0.000 1.104 175 F CA 0.620 58.639 58.000 0.031 0.000 1.296 175 F CB 0.611 39.621 39.000 0.017 0.000 1.085 175 F HN 0.040 nan 8.300 nan 0.000 0.584 176 D N 1.636 122.208 120.400 0.287 0.000 2.312 176 D HA -0.128 4.493 4.640 -0.033 0.000 0.211 176 D C -0.233 176.285 176.300 0.362 0.000 0.964 176 D CA 1.155 55.299 54.000 0.240 0.000 0.877 176 D CB 0.157 41.061 40.800 0.174 0.000 0.924 176 D HN 0.472 nan 8.370 nan 0.000 0.515 177 W N 0.464 121.854 121.300 0.150 0.000 3.439 177 W HA 0.349 4.990 4.660 -0.032 0.000 0.323 177 W C -1.772 174.835 176.519 0.147 0.000 1.174 177 W CA -0.616 56.813 57.345 0.140 0.000 1.224 177 W CB 1.238 30.763 29.460 0.108 0.000 1.348 177 W HN -0.489 nan 8.180 nan 0.000 0.498 178 V N 6.417 126.167 119.914 -0.274 0.000 2.577 178 V HA 0.377 4.477 4.120 -0.033 0.000 0.303 178 V C -1.727 174.144 176.094 -0.371 0.000 1.042 178 V CA -0.878 61.285 62.300 -0.227 0.000 0.872 178 V CB 1.720 33.488 31.823 -0.091 0.000 0.998 178 V HN 0.290 nan 8.190 nan 0.000 0.423 179 Y N 5.459 125.536 120.300 -0.372 0.000 2.327 179 Y HA 0.432 4.962 4.550 -0.034 0.000 0.325 179 Y C -0.714 175.213 175.900 0.046 0.000 0.999 179 Y CA -1.853 56.076 58.100 -0.286 0.000 1.195 179 Y CB 1.258 39.425 38.460 -0.488 0.000 1.132 179 Y HN 0.696 nan 8.280 nan 0.000 0.455 180 Y N 6.401 126.632 120.300 -0.115 0.000 2.758 180 Y HA 0.121 4.651 4.550 -0.034 0.000 0.351 180 Y C 1.444 177.060 175.900 -0.473 0.000 1.214 180 Y CA 0.274 58.272 58.100 -0.171 0.000 1.983 180 Y CB -0.511 37.933 38.460 -0.026 0.000 2.062 180 Y HN 0.872 nan 8.280 nan 0.000 0.416 181 E N 1.127 120.961 120.200 -0.610 0.000 2.110 181 E HA -0.089 4.241 4.350 -0.033 0.000 0.193 181 E C 0.192 176.531 176.600 -0.435 0.000 0.988 181 E CA 0.947 56.700 56.400 -1.078 0.000 0.804 181 E CB 0.259 29.513 29.700 -0.743 0.000 0.745 181 E HN 0.435 nan 8.360 nan 0.000 0.458 182 S N -1.568 113.998 115.700 -0.224 0.000 2.579 182 S HA 0.245 4.695 4.470 -0.033 0.000 0.272 182 S C 0.105 174.789 174.600 0.140 0.000 1.141 182 S CA -0.926 57.243 58.200 -0.051 0.000 0.843 182 S CB 1.636 64.644 63.200 -0.320 0.000 1.122 182 S HN 0.023 nan 8.310 nan 0.000 0.468 183 K N 1.419 121.876 120.400 0.095 0.000 2.442 183 K HA 0.053 4.354 4.320 -0.033 0.000 0.198 183 K C 1.776 178.509 176.600 0.222 0.000 1.042 183 K CA 1.129 57.480 56.287 0.107 0.000 0.958 183 K CB -0.497 31.916 32.500 -0.144 0.000 0.766 183 K HN 0.647 nan 8.250 nan 0.000 0.474 184 A N 1.565 124.464 122.820 0.131 0.000 2.072 184 A HA -0.050 4.250 4.320 -0.033 0.000 0.216 184 A C 0.696 178.432 177.584 0.252 0.000 1.156 184 A CA 0.578 52.739 52.037 0.207 0.000 0.701 184 A CB -0.246 18.840 19.000 0.143 0.000 0.816 184 A HN 0.550 nan 8.150 nan 0.000 0.458 185 H N -4.006 115.151 119.070 0.144 0.000 3.005 185 H HA 0.441 4.978 4.556 -0.032 0.000 0.311 185 H C -2.208 173.088 175.328 -0.053 0.000 1.366 185 H CA -0.783 55.204 56.048 -0.102 0.000 1.210 185 H CB 0.458 30.188 29.762 -0.053 0.000 1.894 185 H HN -0.088 nan 8.280 nan 0.000 0.520 186 V N 1.687 121.616 119.914 0.025 0.000 2.472 186 V HA 0.161 4.261 4.120 -0.033 0.000 0.290 186 V C 0.020 176.214 176.094 0.167 0.000 1.037 186 V CA -0.549 61.770 62.300 0.032 0.000 0.908 186 V CB 0.941 32.662 31.823 -0.170 0.000 0.985 186 V HN 0.853 nan 8.190 nan 0.000 0.454 187 H N 3.671 122.807 119.070 0.110 0.000 2.552 187 H HA 0.552 5.088 4.556 -0.034 0.000 0.311 187 H C -0.855 174.449 175.328 -0.039 0.000 1.071 187 H CA -0.283 55.825 56.048 0.099 0.000 1.307 187 H CB 0.796 30.723 29.762 0.275 0.000 1.416 187 H HN 0.760 nan 8.280 nan 0.000 0.464 188 C N 4.702 123.647 119.300 -0.593 0.000 2.441 188 C HA 0.695 5.135 4.460 -0.033 0.000 0.318 188 C C -0.487 174.155 174.990 -0.580 0.000 1.222 188 C CA -0.676 57.946 59.018 -0.660 0.000 1.474 188 C CB 0.240 27.192 27.740 -1.315 0.000 2.125 188 C HN 0.958 nan 8.230 nan 0.000 0.479 189 S N 1.321 116.945 115.700 -0.128 0.000 2.661 189 S HA 0.930 5.381 4.470 -0.033 0.000 0.285 189 S C -0.816 173.946 174.600 0.271 0.000 1.138 189 S CA -0.589 57.639 58.200 0.046 0.000 0.855 189 S CB 1.371 64.605 63.200 0.055 0.000 1.136 189 S HN 1.639 nan 8.310 nan 0.000 0.484 190 V N -1.386 118.640 119.914 0.186 0.000 3.078 190 V HA 0.713 4.813 4.120 -0.033 0.000 0.311 190 V C -0.644 175.496 176.094 0.076 0.000 1.138 190 V CA -1.387 61.001 62.300 0.147 0.000 1.007 190 V CB 1.119 33.000 31.823 0.096 0.000 1.045 190 V HN 1.110 nan 8.190 nan 0.000 0.432 191 K N 1.753 122.185 120.400 0.054 0.000 2.156 191 K HA 0.496 4.796 4.320 -0.033 0.000 0.242 191 K C 0.503 177.107 176.600 0.006 0.000 1.033 191 K CA 0.133 56.434 56.287 0.023 0.000 0.878 191 K CB 0.138 32.648 32.500 0.017 0.000 1.057 191 K HN 0.986 nan 8.250 nan 0.000 0.505 192 S N 0.000 115.696 115.700 -0.006 0.000 2.498 192 S HA 0.000 4.450 4.470 -0.033 0.000 0.327 192 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 192 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517