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 3gag_1_D DATA FIRST_RESID 3 DATA SEQUENCE NDYLNFLDGR VSVRRFDPDA VLPNDLIKDX LEHASYAPSG NNFQPWRVVV DATA SEQUENCE VKNKNKQEDL KKLAALQPQV ATASAVFLLF GDENAYDLTW WQEFHVQKGI DATA SEQUENCE ITKDEAAARA ERIRQYFDLH PEDKETQGLR LDVGLFAXNL XQVVRVYGYD DATA SEQUENCE SVPXRGVDFD AIKTYLDXPN GWEPILXLPV GKALQAGNPH VRKSVAEFAE DATA SEQUENCE IIE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.490 175.510 -0.033 0.000 1.280 3 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 3 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 4 D N 0.517 120.837 120.400 -0.133 0.000 2.144 4 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 4 D C 1.382 177.688 176.300 0.011 0.000 0.978 4 D CA 1.209 55.139 54.000 -0.116 0.000 0.833 4 D CB -0.202 40.452 40.800 -0.245 0.000 0.961 4 D HN 0.385 nan 8.370 nan 0.000 0.470 5 Y N 0.480 120.817 120.300 0.062 0.000 2.181 5 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 5 Y C 2.220 178.210 175.900 0.150 0.000 1.146 5 Y CA 0.117 58.279 58.100 0.104 0.000 1.164 5 Y CB -0.890 37.604 38.460 0.057 0.000 0.982 5 Y HN -0.034 nan 8.280 nan 0.000 0.515 6 L N 0.475 121.835 121.223 0.228 0.000 2.056 6 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 6 L C 1.828 178.773 176.870 0.125 0.000 1.078 6 L CA 1.638 56.568 54.840 0.150 0.000 0.749 6 L CB -0.886 41.232 42.059 0.097 0.000 0.901 6 L HN 0.089 nan 8.230 nan 0.000 0.433 7 N N -0.945 117.826 118.700 0.117 0.000 2.166 7 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 7 N C 1.763 177.349 175.510 0.126 0.000 1.019 7 N CA 1.483 54.591 53.050 0.096 0.000 0.856 7 N CB -0.549 37.982 38.487 0.073 0.000 0.993 7 N HN 0.393 nan 8.380 nan 0.000 0.426 8 F N 1.798 121.781 119.950 0.055 0.000 2.069 8 F HA -0.096 4.431 4.527 0.000 0.000 0.298 8 F C 2.047 177.877 175.800 0.051 0.000 1.113 8 F CA 1.229 59.262 58.000 0.055 0.000 1.214 8 F CB -0.565 38.485 39.000 0.084 0.000 0.978 8 F HN -0.055 nan 8.300 nan 0.000 0.474 9 L N -0.031 121.159 121.223 -0.055 0.000 2.042 9 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 9 L C 2.058 178.841 176.870 -0.146 0.000 1.076 9 L CA 1.685 56.425 54.840 -0.167 0.000 0.749 9 L CB -0.938 41.128 42.059 0.011 0.000 0.893 9 L HN 0.104 nan 8.230 nan 0.000 0.432 10 D N 0.052 120.428 120.400 -0.039 0.000 2.264 10 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 10 D C 2.070 178.423 176.300 0.088 0.000 0.966 10 D CA 1.184 55.210 54.000 0.042 0.000 0.864 10 D CB -0.186 40.655 40.800 0.068 0.000 0.933 10 D HN 0.338 nan 8.370 nan 0.000 0.499 11 G N -0.004 108.764 108.800 -0.054 0.000 2.650 11 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 11 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 11 G C 0.934 175.773 174.900 -0.101 0.000 1.136 11 G CA -0.320 44.732 45.100 -0.080 0.000 0.789 11 G HN 0.107 nan 8.290 nan 0.000 0.536 12 R N 0.753 121.183 120.500 -0.116 0.000 2.351 12 R HA 0.314 4.654 4.340 -0.000 0.000 0.318 12 R C -0.685 175.647 176.300 0.052 0.000 1.055 12 R CA 0.132 56.187 56.100 -0.074 0.000 0.968 12 R CB 0.392 30.623 30.300 -0.115 0.000 0.974 12 R HN 0.101 nan 8.270 nan 0.000 0.439 13 V N 0.303 120.212 119.914 -0.007 0.000 3.159 13 V HA 0.433 4.552 4.120 -0.000 0.000 0.308 13 V C -0.243 175.842 176.094 -0.016 0.000 1.190 13 V CA -1.148 61.142 62.300 -0.016 0.000 1.037 13 V CB 2.024 33.751 31.823 -0.160 0.000 1.060 13 V HN 0.628 nan 8.190 nan 0.000 0.437 14 S N 1.221 116.913 115.700 -0.014 0.000 2.510 14 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 14 S C -0.187 174.374 174.600 -0.065 0.000 1.284 14 S CA -0.267 57.923 58.200 -0.017 0.000 1.059 14 S CB 0.828 64.021 63.200 -0.012 0.000 0.901 14 S HN 0.713 nan 8.310 nan 0.000 0.491 15 V N 5.204 125.068 119.914 -0.083 0.000 2.417 15 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 15 V C 0.648 176.468 176.094 -0.455 0.000 1.024 15 V CA -0.596 61.559 62.300 -0.242 0.000 0.861 15 V CB 1.630 33.320 31.823 -0.221 0.000 0.985 15 V HN 0.870 nan 8.190 nan 0.000 0.436 16 R N 1.824 122.052 120.500 -0.453 0.000 2.509 16 R HA 0.209 4.549 4.340 -0.000 0.000 0.297 16 R C 0.073 176.096 176.300 -0.462 0.000 0.951 16 R CA -0.229 55.626 56.100 -0.409 0.000 1.103 16 R CB 1.018 31.213 30.300 -0.176 0.000 1.283 16 R HN 0.429 nan 8.270 nan 0.000 0.534 17 R N 0.815 120.996 120.500 -0.532 0.000 2.310 17 R HA 0.400 4.739 4.340 -0.000 0.000 0.316 17 R C -1.282 174.806 176.300 -0.352 0.000 1.004 17 R CA -0.542 55.367 56.100 -0.318 0.000 0.900 17 R CB 0.104 30.301 30.300 -0.172 0.000 1.152 17 R HN -0.038 nan 8.270 nan 0.000 0.513 18 F N 0.141 120.105 119.950 0.023 0.000 2.523 18 F HA 0.412 4.939 4.527 -0.000 0.000 0.329 18 F C 0.843 176.663 175.800 0.032 0.000 1.061 18 F CA -1.702 56.319 58.000 0.036 0.000 0.967 18 F CB 1.203 40.235 39.000 0.054 0.000 1.218 18 F HN 0.330 nan 8.300 nan 0.000 0.480 19 D N 3.655 124.211 120.400 0.260 0.000 2.336 19 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 19 D C -1.679 174.701 176.300 0.134 0.000 1.213 19 D CA -2.279 51.808 54.000 0.146 0.000 0.870 19 D CB 1.277 42.144 40.800 0.111 0.000 1.076 19 D HN 0.119 nan 8.370 nan 0.000 0.483 20 P HA -0.048 nan 4.420 nan 0.000 0.226 20 P C 0.223 177.561 177.300 0.063 0.000 1.153 20 P CA 0.636 63.786 63.100 0.083 0.000 0.777 20 P CB 0.554 32.294 31.700 0.066 0.000 0.794 21 D N -0.462 119.974 120.400 0.061 0.000 2.350 21 D HA 0.129 4.769 4.640 -0.000 0.000 0.213 21 D C 0.987 177.321 176.300 0.058 0.000 1.031 21 D CA 0.114 54.144 54.000 0.050 0.000 0.861 21 D CB 0.085 40.910 40.800 0.041 0.000 0.926 21 D HN 0.108 nan 8.370 nan 0.000 0.520 22 A N 0.840 123.706 122.820 0.076 0.000 2.407 22 A HA 0.385 4.705 4.320 -0.000 0.000 0.248 22 A C 0.217 177.867 177.584 0.110 0.000 1.082 22 A CA -0.153 51.942 52.037 0.096 0.000 0.785 22 A CB 0.754 19.825 19.000 0.118 0.000 1.020 22 A HN -0.034 nan 8.150 nan 0.000 0.489 23 V N 2.456 122.449 119.914 0.131 0.000 2.581 23 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 23 V C -0.651 175.542 176.094 0.166 0.000 1.041 23 V CA -0.568 61.797 62.300 0.108 0.000 0.907 23 V CB 1.576 33.443 31.823 0.073 0.000 0.994 23 V HN 0.786 nan 8.190 nan 0.000 0.442 24 L N 7.976 129.218 121.223 0.031 0.000 2.324 24 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 24 L C -2.406 174.403 176.870 -0.103 0.000 1.012 24 L CA -2.060 52.697 54.840 -0.138 0.000 0.859 24 L CB 1.372 43.217 42.059 -0.357 0.000 1.224 24 L HN 0.401 nan 8.230 nan 0.000 0.429 25 P HA 0.188 nan 4.420 nan 0.000 0.272 25 P C -0.125 177.127 177.300 -0.081 0.000 1.223 25 P CA -0.051 63.022 63.100 -0.046 0.000 0.784 25 P CB 0.831 32.526 31.700 -0.009 0.000 0.923 26 N N 1.494 120.155 118.700 -0.064 0.000 2.205 26 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 26 N C 1.239 176.711 175.510 -0.064 0.000 1.015 26 N CA 1.581 54.589 53.050 -0.069 0.000 0.862 26 N CB -0.691 37.765 38.487 -0.052 0.000 0.986 26 N HN 0.570 nan 8.380 nan 0.000 0.429 27 D N 0.681 121.051 120.400 -0.050 0.000 2.123 27 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 27 D C 1.880 178.129 176.300 -0.085 0.000 0.992 27 D CA 0.950 54.924 54.000 -0.043 0.000 0.833 27 D CB -0.800 39.989 40.800 -0.017 0.000 0.954 27 D HN 0.280 nan 8.370 nan 0.000 0.455 28 L N -0.123 121.015 121.223 -0.141 0.000 2.141 28 L HA -0.017 4.322 4.340 -0.000 0.000 0.209 28 L C 2.804 179.509 176.870 -0.275 0.000 1.094 28 L CA 0.549 55.207 54.840 -0.304 0.000 0.763 28 L CB -0.312 41.531 42.059 -0.360 0.000 0.908 28 L HN -0.010 nan 8.230 nan 0.000 0.437 29 I N 0.046 120.522 120.570 -0.156 0.000 2.226 29 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 29 I C 2.504 178.617 176.117 -0.007 0.000 1.100 29 I CA 1.469 62.741 61.300 -0.047 0.000 1.374 29 I CB -0.258 37.692 38.000 -0.084 0.000 1.057 29 I HN 0.213 nan 8.210 nan 0.000 0.413 30 K N 0.491 120.871 120.400 -0.032 0.000 2.057 30 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 30 K C 0.633 177.235 176.600 0.002 0.000 1.049 30 K CA 0.860 57.146 56.287 -0.002 0.000 0.931 30 K CB -0.267 32.230 32.500 -0.005 0.000 0.714 30 K HN 0.258 nan 8.250 nan 0.000 0.440 34 E N 0.859 121.006 120.200 -0.088 0.000 2.051 34 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 34 E C 1.827 178.033 176.600 -0.657 0.000 0.991 34 E CA 1.656 57.898 56.400 -0.264 0.000 0.799 34 E CB 0.106 29.656 29.700 -0.250 0.000 0.748 34 E HN 0.502 nan 8.360 nan 0.000 0.449 35 H N -0.483 118.323 119.070 -0.440 0.000 2.389 35 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 35 H C 2.061 177.095 175.328 -0.491 0.000 1.081 35 H CA 1.210 56.919 56.048 -0.566 0.000 1.345 35 H CB -0.108 29.552 29.762 -0.171 0.000 1.393 35 H HN 0.311 nan 8.280 nan 0.000 0.520 36 A N 1.168 123.795 122.820 -0.323 0.000 1.940 36 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 36 A C 2.657 179.909 177.584 -0.553 0.000 1.176 36 A CA 1.888 53.576 52.037 -0.582 0.000 0.631 36 A CB -0.653 17.739 19.000 -1.013 0.000 0.814 36 A HN 0.518 nan 8.150 nan 0.000 0.446 37 S N -1.383 114.165 115.700 -0.254 0.000 2.500 37 S HA -0.134 4.336 4.470 -0.000 0.000 0.239 37 S C 1.406 176.186 174.600 0.301 0.000 0.989 37 S CA 0.957 59.229 58.200 0.120 0.000 0.951 37 S CB -0.735 62.652 63.200 0.311 0.000 0.759 37 S HN 0.534 nan 8.310 nan 0.000 0.523 38 Y N 2.329 122.691 120.300 0.104 0.000 2.632 38 Y HA 0.482 5.032 4.550 -0.000 0.000 0.301 38 Y C 1.560 177.539 175.900 0.132 0.000 1.172 38 Y CA -1.070 57.109 58.100 0.132 0.000 1.328 38 Y CB -1.657 36.853 38.460 0.084 0.000 1.016 38 Y HN 0.401 nan 8.280 nan 0.000 0.529 39 A N 2.471 125.415 122.820 0.206 0.000 2.466 39 A HA 0.246 4.566 4.320 -0.000 0.000 0.238 39 A C -1.855 175.945 177.584 0.359 0.000 1.074 39 A CA -0.947 51.190 52.037 0.166 0.000 0.774 39 A CB -0.444 18.545 19.000 -0.018 0.000 1.015 39 A HN 0.032 nan 8.150 nan 0.000 0.498 40 P HA 0.394 nan 4.420 nan 0.000 0.276 40 P C -0.615 176.934 177.300 0.416 0.000 1.244 40 P CA -0.143 63.146 63.100 0.316 0.000 0.801 40 P CB 1.290 33.113 31.700 0.206 0.000 1.006 41 S N -1.072 114.843 115.700 0.359 0.000 2.547 41 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 41 S C -0.074 174.690 174.600 0.273 0.000 1.150 41 S CA -0.833 57.565 58.200 0.329 0.000 0.850 41 S CB 0.782 64.128 63.200 0.243 0.000 1.118 41 S HN 0.580 nan 8.310 nan 0.000 0.461 42 G N 1.285 110.260 108.800 0.291 0.000 2.272 42 G HA2 0.302 4.262 3.960 -0.000 0.000 0.247 42 G HA3 0.302 4.262 3.960 -0.000 0.000 0.247 42 G C 0.509 175.601 174.900 0.320 0.000 1.272 42 G CA 0.002 45.257 45.100 0.259 0.000 0.921 42 G HN 0.990 nan 8.290 nan 0.000 0.495 43 N N 0.864 119.656 118.700 0.154 0.000 2.708 43 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 43 N C 0.933 176.564 175.510 0.203 0.000 1.123 43 N CA 1.367 54.469 53.050 0.086 0.000 0.739 43 N CB -0.856 37.523 38.487 -0.180 0.000 1.113 43 N HN 0.917 nan 8.380 nan 0.000 0.561 44 N N -1.434 117.415 118.700 0.249 0.000 2.721 44 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 44 N C 0.488 176.175 175.510 0.297 0.000 1.072 44 N CA 0.877 54.102 53.050 0.292 0.000 0.710 44 N CB -1.461 37.265 38.487 0.397 0.000 0.993 44 N HN 0.383 nan 8.380 nan 0.000 0.547 45 F N 0.563 120.709 119.950 0.327 0.000 2.293 45 F HA 0.018 4.545 4.527 0.000 0.000 0.300 45 F C 1.423 176.959 175.800 -0.440 0.000 1.086 45 F CA 1.502 59.596 58.000 0.157 0.000 1.375 45 F CB -0.165 38.939 39.000 0.173 0.000 1.045 45 F HN 0.268 nan 8.300 nan 0.000 0.516 46 Q N -0.521 118.986 119.800 -0.489 0.000 2.453 46 Q HA -0.196 4.144 4.340 -0.000 0.000 0.330 46 Q C -2.003 173.087 176.000 -1.518 0.000 1.417 46 Q CA 0.268 55.172 55.803 -1.499 0.000 0.902 46 Q CB -1.421 26.728 28.738 -0.982 0.000 1.154 46 Q HN 0.285 nan 8.270 nan 0.000 0.395 47 P HA -0.113 nan 4.420 nan 0.000 0.245 47 P C -0.198 176.708 177.300 -0.657 0.000 1.212 47 P CA 0.435 63.021 63.100 -0.856 0.000 0.774 47 P CB -0.223 31.001 31.700 -0.794 0.000 0.999 48 W N 1.481 122.504 121.300 -0.462 0.000 2.181 48 W HA 0.457 5.116 4.660 -0.000 0.000 0.335 48 W C 0.180 176.339 176.519 -0.600 0.000 1.310 48 W CA -0.601 56.399 57.345 -0.576 0.000 1.226 48 W CB -0.048 28.860 29.460 -0.920 0.000 1.155 48 W HN -0.254 nan 8.180 nan 0.000 0.565 49 R N 2.056 122.335 120.500 -0.368 0.000 2.673 49 R HA 0.679 5.019 4.340 -0.000 0.000 0.281 49 R C -1.582 174.613 176.300 -0.176 0.000 0.991 49 R CA -1.392 54.408 56.100 -0.501 0.000 0.896 49 R CB 1.784 31.247 30.300 -1.396 0.000 1.201 49 R HN 0.530 nan 8.270 nan 0.000 0.457 50 V N 1.973 121.880 119.914 -0.012 0.000 2.709 50 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 50 V C -0.471 175.762 176.094 0.231 0.000 1.062 50 V CA -0.900 61.504 62.300 0.174 0.000 0.901 50 V CB 2.626 34.558 31.823 0.182 0.000 1.003 50 V HN 0.414 nan 8.190 nan 0.000 0.425 51 V N 4.528 124.635 119.914 0.321 0.000 2.487 51 V HA 0.486 4.605 4.120 -0.000 0.000 0.298 51 V C -0.412 175.734 176.094 0.085 0.000 1.028 51 V CA -0.617 61.816 62.300 0.222 0.000 0.860 51 V CB 2.065 34.081 31.823 0.321 0.000 0.991 51 V HN 0.621 nan 8.190 nan 0.000 0.427 52 V N 5.755 125.623 119.914 -0.078 0.000 2.347 52 V HA 0.381 4.501 4.120 -0.000 0.000 0.280 52 V C -0.028 175.967 176.094 -0.166 0.000 1.021 52 V CA -0.595 61.528 62.300 -0.295 0.000 0.847 52 V CB 1.672 33.135 31.823 -0.601 0.000 0.990 52 V HN 0.602 nan 8.190 nan 0.000 0.444 53 V N 5.530 125.383 119.914 -0.102 0.000 2.364 53 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 53 V C 0.279 176.335 176.094 -0.063 0.000 1.036 53 V CA -0.429 61.851 62.300 -0.034 0.000 0.880 53 V CB 1.269 33.121 31.823 0.049 0.000 0.991 53 V HN 0.867 nan 8.190 nan 0.000 0.460 54 K N 5.134 125.498 120.400 -0.059 0.000 2.753 54 K HA 0.367 4.687 4.320 -0.000 0.000 0.185 54 K C -0.707 175.878 176.600 -0.026 0.000 1.071 54 K CA -0.284 55.968 56.287 -0.060 0.000 0.999 54 K CB 0.223 32.668 32.500 -0.092 0.000 1.244 54 K HN 0.719 nan 8.250 nan 0.000 0.594 55 N N 3.230 121.927 118.700 -0.005 0.000 3.063 55 N HA 0.043 4.783 4.740 -0.000 0.000 0.242 55 N C -0.055 175.469 175.510 0.022 0.000 1.146 55 N CA -0.324 52.733 53.050 0.011 0.000 0.974 55 N CB 1.221 39.721 38.487 0.021 0.000 1.584 55 N HN 0.197 nan 8.380 nan 0.000 0.636 56 K N 1.786 122.197 120.400 0.019 0.000 2.097 56 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 56 K C 1.163 177.779 176.600 0.027 0.000 1.049 56 K CA 1.120 57.420 56.287 0.022 0.000 0.933 56 K CB -0.051 32.462 32.500 0.020 0.000 0.717 56 K HN 0.538 nan 8.250 nan 0.000 0.442 57 N N 1.310 120.030 118.700 0.033 0.000 2.069 57 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 57 N C 1.631 177.179 175.510 0.063 0.000 1.031 57 N CA 1.178 54.253 53.050 0.042 0.000 0.852 57 N CB -0.156 38.358 38.487 0.045 0.000 1.018 57 N HN 0.278 nan 8.380 nan 0.000 0.423 58 K N 0.945 121.401 120.400 0.093 0.000 2.097 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 58 K C 2.030 178.671 176.600 0.068 0.000 1.049 58 K CA 0.929 57.314 56.287 0.163 0.000 0.933 58 K CB -0.108 32.511 32.500 0.199 0.000 0.717 58 K HN 0.362 nan 8.250 nan 0.000 0.442 59 Q N 0.497 120.320 119.800 0.039 0.000 2.119 59 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 59 Q C 1.882 177.870 176.000 -0.021 0.000 0.972 59 Q CA 0.891 56.700 55.803 0.010 0.000 0.847 59 Q CB 0.121 28.870 28.738 0.017 0.000 0.903 59 Q HN 0.237 nan 8.270 nan 0.000 0.433 60 E N 0.991 121.182 120.200 -0.015 0.000 2.110 60 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 60 E C 1.480 178.034 176.600 -0.076 0.000 0.988 60 E CA 1.009 57.392 56.400 -0.028 0.000 0.804 60 E CB -0.068 29.627 29.700 -0.009 0.000 0.745 60 E HN 0.380 nan 8.360 nan 0.000 0.458 61 D N 0.644 120.973 120.400 -0.117 0.000 2.117 61 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 61 D C 2.204 178.290 176.300 -0.357 0.000 0.987 61 D CA 0.602 54.440 54.000 -0.270 0.000 0.829 61 D CB -0.265 40.269 40.800 -0.443 0.000 0.961 61 D HN 0.168 nan 8.370 nan 0.000 0.460 62 L N 0.585 121.630 121.223 -0.297 0.000 2.141 62 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 62 L C 2.438 179.228 176.870 -0.134 0.000 1.094 62 L CA 0.867 55.577 54.840 -0.216 0.000 0.763 62 L CB -0.281 41.720 42.059 -0.096 0.000 0.908 62 L HN 0.002 nan 8.230 nan 0.000 0.437 63 K N 0.828 121.170 120.400 -0.096 0.000 2.097 63 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 63 K C 2.033 178.588 176.600 -0.076 0.000 1.049 63 K CA 1.353 57.602 56.287 -0.064 0.000 0.933 63 K CB 0.087 32.566 32.500 -0.036 0.000 0.717 63 K HN 0.212 nan 8.250 nan 0.000 0.442 64 K N 0.328 120.671 120.400 -0.095 0.000 2.211 64 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 64 K C 1.605 178.150 176.600 -0.092 0.000 1.050 64 K CA 0.938 57.174 56.287 -0.086 0.000 0.945 64 K CB 0.044 32.491 32.500 -0.089 0.000 0.732 64 K HN 0.238 nan 8.250 nan 0.000 0.451 65 L N -0.259 120.892 121.223 -0.120 0.000 2.611 65 L HA 0.148 4.488 4.340 -0.000 0.000 0.229 65 L C 0.914 177.708 176.870 -0.128 0.000 1.137 65 L CA -0.235 54.536 54.840 -0.114 0.000 0.901 65 L CB 0.364 42.346 42.059 -0.128 0.000 1.098 65 L HN -0.016 nan 8.230 nan 0.000 0.456 66 A N -0.068 122.683 122.820 -0.114 0.000 2.812 66 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 66 A C 1.187 178.721 177.584 -0.084 0.000 1.014 66 A CA 0.283 52.247 52.037 -0.121 0.000 1.024 66 A CB 0.087 19.021 19.000 -0.110 0.000 1.162 66 A HN 0.253 nan 8.150 nan 0.000 0.511 67 A N -0.564 122.212 122.820 -0.073 0.000 2.826 67 A HA -0.177 4.143 4.320 -0.000 0.000 0.274 67 A C 1.029 178.588 177.584 -0.040 0.000 1.443 67 A CA 0.986 52.992 52.037 -0.052 0.000 0.833 67 A CB -2.606 16.364 19.000 -0.050 0.000 1.023 67 A HN 1.730 nan 8.150 nan 0.000 0.600 68 L N -3.147 118.051 121.223 -0.042 0.000 4.001 68 L HA -0.278 4.062 4.340 -0.000 0.000 0.413 68 L C 0.659 177.516 176.870 -0.021 0.000 1.185 68 L CA 1.195 56.017 54.840 -0.031 0.000 0.963 68 L CB -2.047 39.997 42.059 -0.025 0.000 1.976 68 L HN 0.828 nan 8.230 nan 0.000 0.939 69 Q N 1.248 121.034 119.800 -0.023 0.000 2.271 69 Q HA 0.056 4.396 4.340 -0.000 0.000 0.273 69 Q C -0.977 175.028 176.000 0.008 0.000 1.051 69 Q CA -1.211 54.586 55.803 -0.010 0.000 0.901 69 Q CB 0.778 29.509 28.738 -0.012 0.000 1.174 69 Q HN 0.141 nan 8.270 nan 0.000 0.385 70 P HA -0.242 nan 4.420 nan 0.000 0.219 70 P C 1.066 178.408 177.300 0.071 0.000 1.150 70 P CA 1.205 64.322 63.100 0.028 0.000 0.814 70 P CB 0.155 31.863 31.700 0.014 0.000 0.787 71 Q N 0.126 119.982 119.800 0.094 0.000 2.297 71 Q HA -0.074 4.266 4.340 -0.000 0.000 0.208 71 Q C 1.796 177.936 176.000 0.232 0.000 0.981 71 Q CA 1.368 57.307 55.803 0.227 0.000 0.876 71 Q CB -1.609 27.262 28.738 0.222 0.000 0.921 71 Q HN 0.122 nan 8.270 nan 0.000 0.446 72 V N 1.583 121.569 119.914 0.120 0.000 2.427 72 V HA -0.175 3.944 4.120 -0.000 0.000 0.248 72 V C 2.479 178.609 176.094 0.059 0.000 1.051 72 V CA 1.821 64.166 62.300 0.076 0.000 1.048 72 V CB -0.808 31.031 31.823 0.027 0.000 0.666 72 V HN 0.528 nan 8.190 nan 0.000 0.456 73 A N 0.405 123.261 122.820 0.059 0.000 2.030 73 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 73 A C 2.355 179.978 177.584 0.065 0.000 1.164 73 A CA 1.509 53.573 52.037 0.046 0.000 0.697 73 A CB -0.515 18.504 19.000 0.030 0.000 0.827 73 A HN 0.589 nan 8.150 nan 0.000 0.457 74 T N -2.311 112.311 114.554 0.112 0.000 3.054 74 T HA 0.469 4.819 4.350 -0.000 0.000 0.259 74 T C 1.008 175.787 174.700 0.131 0.000 1.092 74 T CA 0.496 62.681 62.100 0.140 0.000 1.121 74 T CB -0.499 68.487 68.868 0.197 0.000 0.912 74 T HN 0.558 nan 8.240 nan 0.000 0.489 75 A N 1.393 124.255 122.820 0.069 0.000 2.466 75 A HA 0.457 4.777 4.320 -0.000 0.000 0.238 75 A C 1.701 179.209 177.584 -0.127 0.000 1.074 75 A CA 0.027 51.928 52.037 -0.226 0.000 0.774 75 A CB 0.087 18.890 19.000 -0.327 0.000 1.015 75 A HN 0.333 nan 8.150 nan 0.000 0.498 76 S N 0.232 115.834 115.700 -0.163 0.000 2.402 76 S HA 0.279 4.749 4.470 -0.000 0.000 0.229 76 S C 0.783 175.336 174.600 -0.078 0.000 1.021 76 S CA 1.178 59.338 58.200 -0.068 0.000 0.974 76 S CB -0.246 62.943 63.200 -0.019 0.000 0.800 76 S HN 1.451 nan 8.310 nan 0.000 0.484 77 A N 0.253 123.019 122.820 -0.089 0.000 2.589 77 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 77 A C -1.419 176.162 177.584 -0.005 0.000 1.062 77 A CA -0.578 51.409 52.037 -0.083 0.000 0.686 77 A CB 1.234 20.138 19.000 -0.160 0.000 1.282 77 A HN 0.019 nan 8.150 nan 0.000 0.404 78 V N 1.784 121.688 119.914 -0.016 0.000 2.357 78 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 78 V C -1.144 174.999 176.094 0.081 0.000 1.018 78 V CA -0.199 62.149 62.300 0.080 0.000 0.841 78 V CB 0.671 32.532 31.823 0.062 0.000 0.991 78 V HN 0.647 nan 8.190 nan 0.000 0.437 79 F N 5.334 125.289 119.950 0.008 0.000 2.404 79 F HA 0.507 5.034 4.527 -0.000 0.000 0.358 79 F C 0.249 176.075 175.800 0.043 0.000 1.120 79 F CA -0.553 57.467 58.000 0.033 0.000 1.144 79 F CB 1.011 40.023 39.000 0.019 0.000 1.133 79 F HN 0.235 nan 8.300 nan 0.000 0.495 80 L N 5.618 126.955 121.223 0.191 0.000 2.265 80 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 80 L C -0.614 176.224 176.870 -0.054 0.000 1.033 80 L CA -0.404 54.468 54.840 0.052 0.000 0.814 80 L CB 0.802 42.953 42.059 0.154 0.000 1.203 80 L HN 0.432 nan 8.230 nan 0.000 0.423 81 L N 4.171 125.263 121.223 -0.217 0.000 2.272 81 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 81 L C -0.713 175.882 176.870 -0.459 0.000 1.032 81 L CA -0.262 54.477 54.840 -0.168 0.000 0.810 81 L CB 0.948 42.999 42.059 -0.014 0.000 1.205 81 L HN 0.389 nan 8.230 nan 0.000 0.422 82 F N 0.318 120.185 119.950 -0.138 0.000 2.598 82 F HA 0.741 5.268 4.527 -0.000 0.000 0.327 82 F C 0.772 176.394 175.800 -0.298 0.000 1.057 82 F CA -0.780 57.097 58.000 -0.205 0.000 0.957 82 F CB 1.953 40.822 39.000 -0.217 0.000 1.278 82 F HN 0.361 nan 8.300 nan 0.000 0.484 83 G N 0.080 108.844 108.800 -0.060 0.000 2.415 83 G HA2 0.432 4.391 3.960 -0.000 0.000 0.327 83 G HA3 0.432 4.391 3.960 -0.000 0.000 0.327 83 G C -1.992 172.751 174.900 -0.262 0.000 1.182 83 G CA -0.395 44.594 45.100 -0.184 0.000 0.924 83 G HN 0.489 nan 8.290 nan 0.000 0.470 84 D N 1.295 121.435 120.400 -0.432 0.000 2.373 84 D HA 0.193 4.833 4.640 -0.000 0.000 0.227 84 D C 1.262 177.381 176.300 -0.302 0.000 1.091 84 D CA -0.455 53.327 54.000 -0.364 0.000 0.840 84 D CB 1.472 41.976 40.800 -0.493 0.000 1.060 84 D HN 0.492 nan 8.370 nan 0.000 0.502 85 E N 2.130 122.253 120.200 -0.128 0.000 2.130 85 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 85 E C 1.036 177.558 176.600 -0.131 0.000 0.998 85 E CA 0.917 57.273 56.400 -0.073 0.000 0.806 85 E CB 0.120 29.809 29.700 -0.018 0.000 0.738 85 E HN 0.449 nan 8.360 nan 0.000 0.459 86 N N 0.434 119.053 118.700 -0.135 0.000 2.550 86 N HA -0.040 4.699 4.740 -0.000 0.000 0.186 86 N C 1.388 176.746 175.510 -0.253 0.000 1.110 86 N CA 0.792 53.760 53.050 -0.136 0.000 0.912 86 N CB 0.034 38.480 38.487 -0.069 0.000 0.968 86 N HN 0.140 nan 8.380 nan 0.000 0.448 87 A N 0.098 122.642 122.820 -0.461 0.000 2.067 87 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 87 A C 0.438 177.644 177.584 -0.630 0.000 1.158 87 A CA 0.689 52.328 52.037 -0.663 0.000 0.661 87 A CB -0.560 17.904 19.000 -0.894 0.000 0.801 87 A HN 0.217 nan 8.150 nan 0.000 0.452 88 Y N 0.997 121.004 120.300 -0.488 0.000 2.930 88 Y HA 0.277 4.827 4.550 -0.000 0.000 0.386 88 Y C 0.115 175.822 175.900 -0.322 0.000 1.185 88 Y CA -1.290 56.334 58.100 -0.795 0.000 1.922 88 Y CB -0.452 37.487 38.460 -0.867 0.000 2.006 88 Y HN 0.219 nan 8.280 nan 0.000 0.431 89 D N 0.537 121.013 120.400 0.126 0.000 2.349 89 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 89 D C 0.398 177.058 176.300 0.600 0.000 1.071 89 D CA -0.287 53.886 54.000 0.288 0.000 0.832 89 D CB 1.110 42.036 40.800 0.211 0.000 1.086 89 D HN 0.337 nan 8.370 nan 0.000 0.504 90 L N 2.849 124.360 121.223 0.479 0.000 2.554 90 L HA 0.002 4.342 4.340 -0.000 0.000 0.226 90 L C 2.008 179.153 176.870 0.457 0.000 1.137 90 L CA 0.493 55.649 54.840 0.526 0.000 0.863 90 L CB 0.038 42.297 42.059 0.333 0.000 0.985 90 L HN 0.415 nan 8.230 nan 0.000 0.451 91 T N -1.332 113.450 114.554 0.380 0.000 2.770 91 T HA -0.215 4.135 4.350 -0.000 0.000 0.258 91 T C 1.355 176.259 174.700 0.341 0.000 1.039 91 T CA 1.234 63.514 62.100 0.300 0.000 1.143 91 T CB -0.307 68.698 68.868 0.228 0.000 0.866 91 T HN 0.547 nan 8.240 nan 0.000 0.428 92 W N 0.577 122.021 121.300 0.238 0.000 2.338 92 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 92 W C 2.025 178.722 176.519 0.297 0.000 1.212 92 W CA 0.948 58.424 57.345 0.219 0.000 1.264 92 W CB -0.543 29.024 29.460 0.178 0.000 1.142 92 W HN 0.387 nan 8.180 nan 0.000 0.512 93 W N 1.351 122.836 121.300 0.309 0.000 2.358 93 W HA -0.219 4.441 4.660 0.000 0.000 0.303 93 W C 2.500 178.987 176.519 -0.053 0.000 1.208 93 W CA 2.752 60.113 57.345 0.027 0.000 1.274 93 W CB -0.633 29.029 29.460 0.337 0.000 1.138 93 W HN 0.009 nan 8.180 nan 0.000 0.515 94 Q N -0.506 119.462 119.800 0.280 0.000 2.046 94 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 94 Q C 2.517 178.436 176.000 -0.135 0.000 0.975 94 Q CA 2.269 58.128 55.803 0.094 0.000 0.836 94 Q CB -0.823 28.047 28.738 0.219 0.000 0.896 94 Q HN 0.502 nan 8.270 nan 0.000 0.428 95 E N 1.029 121.154 120.200 -0.124 0.000 2.058 95 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 95 E C 1.518 177.929 176.600 -0.313 0.000 0.997 95 E CA 1.504 57.805 56.400 -0.165 0.000 0.801 95 E CB -1.102 28.549 29.700 -0.082 0.000 0.746 95 E HN 0.434 nan 8.360 nan 0.000 0.450 96 F N 0.841 120.324 119.950 -0.779 0.000 2.102 96 F HA -0.080 4.447 4.527 0.000 0.000 0.298 96 F C 2.410 177.716 175.800 -0.824 0.000 1.105 96 F CA 2.485 59.924 58.000 -0.934 0.000 1.239 96 F CB -0.253 37.737 39.000 -1.682 0.000 0.991 96 F HN 0.342 nan 8.300 nan 0.000 0.474 97 H N -1.278 117.381 119.070 -0.686 0.000 2.428 97 H HA -0.055 4.501 4.556 -0.000 0.000 0.296 97 H C 2.288 177.321 175.328 -0.492 0.000 1.062 97 H CA 1.611 57.250 56.048 -0.681 0.000 1.350 97 H CB -0.326 28.893 29.762 -0.906 0.000 1.403 97 H HN 0.170 nan 8.280 nan 0.000 0.533 98 V N 0.303 120.037 119.914 -0.299 0.000 2.323 98 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 98 V C 2.729 178.686 176.094 -0.228 0.000 1.041 98 V CA 2.122 64.296 62.300 -0.210 0.000 1.025 98 V CB -0.968 30.772 31.823 -0.139 0.000 0.656 98 V HN 0.660 nan 8.190 nan 0.000 0.451 99 Q N -0.314 119.322 119.800 -0.273 0.000 2.170 99 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 99 Q C 2.011 177.830 176.000 -0.302 0.000 0.976 99 Q CA 1.541 57.194 55.803 -0.250 0.000 0.858 99 Q CB -0.516 28.080 28.738 -0.236 0.000 0.907 99 Q HN 0.513 nan 8.270 nan 0.000 0.433 100 K N -0.954 119.175 120.400 -0.452 0.000 2.444 100 K HA 0.208 4.527 4.320 -0.000 0.000 0.193 100 K C 1.194 177.618 176.600 -0.295 0.000 1.024 100 K CA 0.526 56.543 56.287 -0.449 0.000 1.077 100 K CB 0.227 32.276 32.500 -0.752 0.000 0.833 100 K HN 0.715 nan 8.250 nan 0.000 0.517 101 G N 1.929 110.588 108.800 -0.236 0.000 2.153 101 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 101 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 101 G C 0.836 175.650 174.900 -0.143 0.000 0.994 101 G CA 0.228 45.232 45.100 -0.161 0.000 0.698 101 G HN 0.249 nan 8.290 nan 0.000 0.521 102 I N 0.349 120.817 120.570 -0.170 0.000 2.333 102 I HA 0.201 4.371 4.170 -0.000 0.000 0.246 102 I C 1.772 177.832 176.117 -0.095 0.000 1.106 102 I CA 1.818 63.047 61.300 -0.118 0.000 1.411 102 I CB -0.823 37.126 38.000 -0.086 0.000 1.082 102 I HN 0.624 nan 8.210 nan 0.000 0.420 103 I N -2.531 117.973 120.570 -0.110 0.000 3.102 103 I HA 0.372 4.542 4.170 -0.000 0.000 0.310 103 I C 0.050 176.121 176.117 -0.076 0.000 1.246 103 I CA -0.842 60.409 61.300 -0.081 0.000 0.979 103 I CB 2.011 39.963 38.000 -0.081 0.000 1.267 103 I HN -0.026 nan 8.210 nan 0.000 0.451 104 T N 0.089 114.615 114.554 -0.046 0.000 2.754 104 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 104 T C 1.198 175.883 174.700 -0.025 0.000 0.997 104 T CA 0.412 62.490 62.100 -0.037 0.000 0.982 104 T CB 1.272 70.127 68.868 -0.023 0.000 1.027 104 T HN 1.032 nan 8.240 nan 0.000 0.529 105 K N 0.693 121.081 120.400 -0.019 0.000 2.026 105 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 105 K C 1.855 178.468 176.600 0.022 0.000 1.048 105 K CA 2.143 58.430 56.287 -0.000 0.000 0.929 105 K CB -1.617 30.882 32.500 -0.002 0.000 0.713 105 K HN 0.814 nan 8.250 nan 0.000 0.439 106 D N 0.408 120.818 120.400 0.016 0.000 2.104 106 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 106 D C 1.959 178.280 176.300 0.035 0.000 0.994 106 D CA 1.473 55.487 54.000 0.023 0.000 0.830 106 D CB -0.288 40.520 40.800 0.014 0.000 0.959 106 D HN 0.709 nan 8.370 nan 0.000 0.452 107 E N 0.401 120.618 120.200 0.028 0.000 2.058 107 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 107 E C 2.098 178.750 176.600 0.088 0.000 0.997 107 E CA 1.191 57.615 56.400 0.040 0.000 0.801 107 E CB -0.108 29.603 29.700 0.020 0.000 0.746 107 E HN 0.230 nan 8.360 nan 0.000 0.450 108 A N 1.252 124.132 122.820 0.100 0.000 1.933 108 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 108 A C 2.356 180.082 177.584 0.237 0.000 1.175 108 A CA 1.627 53.798 52.037 0.223 0.000 0.628 108 A CB -0.578 18.497 19.000 0.125 0.000 0.814 108 A HN 0.302 nan 8.150 nan 0.000 0.444 109 A N -0.072 122.828 122.820 0.134 0.000 1.902 109 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 109 A C 2.511 180.140 177.584 0.075 0.000 1.181 109 A CA 2.090 54.189 52.037 0.104 0.000 0.623 109 A CB -1.014 18.028 19.000 0.071 0.000 0.818 109 A HN 1.020 nan 8.150 nan 0.000 0.443 110 A N -0.484 122.372 122.820 0.061 0.000 1.877 110 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 110 A C 2.496 180.090 177.584 0.015 0.000 1.186 110 A CA 2.751 54.808 52.037 0.034 0.000 0.620 110 A CB -0.989 18.028 19.000 0.028 0.000 0.822 110 A HN 0.731 nan 8.150 nan 0.000 0.443 111 R N -0.623 119.898 120.500 0.036 0.000 2.096 111 R HA 0.127 4.467 4.340 -0.000 0.000 0.235 111 R C 2.523 178.718 176.300 -0.176 0.000 1.127 111 R CA 2.214 58.290 56.100 -0.039 0.000 0.968 111 R CB -1.717 28.634 30.300 0.085 0.000 0.861 111 R HN 0.937 nan 8.270 nan 0.000 0.440 112 A N 0.775 123.540 122.820 -0.091 0.000 1.933 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 112 A C 2.231 179.774 177.584 -0.069 0.000 1.175 112 A CA 1.834 53.795 52.037 -0.126 0.000 0.628 112 A CB -0.327 18.716 19.000 0.072 0.000 0.814 112 A HN 0.598 nan 8.150 nan 0.000 0.444 113 E N 0.183 120.370 120.200 -0.023 0.000 2.106 113 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 113 E C 2.137 178.718 176.600 -0.031 0.000 0.984 113 E CA 1.303 57.698 56.400 -0.007 0.000 0.806 113 E CB -0.240 29.465 29.700 0.009 0.000 0.750 113 E HN 0.592 nan 8.360 nan 0.000 0.458 114 R N -0.161 120.304 120.500 -0.059 0.000 2.081 114 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 114 R C 2.479 178.718 176.300 -0.103 0.000 1.131 114 R CA 1.592 57.652 56.100 -0.066 0.000 0.960 114 R CB -0.394 29.858 30.300 -0.080 0.000 0.856 114 R HN 0.290 nan 8.270 nan 0.000 0.436 115 I N 0.265 120.714 120.570 -0.202 0.000 2.252 115 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 115 I C 2.493 178.497 176.117 -0.188 0.000 1.102 115 I CA 1.240 62.354 61.300 -0.309 0.000 1.385 115 I CB -0.264 37.472 38.000 -0.439 0.000 1.064 115 I HN 0.140 nan 8.210 nan 0.000 0.414 116 R N 0.536 121.015 120.500 -0.035 0.000 2.083 116 R HA -0.209 4.130 4.340 -0.000 0.000 0.237 116 R C 2.319 178.659 176.300 0.067 0.000 1.137 116 R CA 1.570 57.720 56.100 0.082 0.000 0.951 116 R CB -0.337 30.007 30.300 0.073 0.000 0.851 116 R HN 0.497 nan 8.270 nan 0.000 0.434 117 Q N -0.852 118.962 119.800 0.024 0.000 2.170 117 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 117 Q C 1.764 177.774 176.000 0.017 0.000 0.976 117 Q CA 1.508 57.321 55.803 0.017 0.000 0.858 117 Q CB -0.164 28.579 28.738 0.009 0.000 0.907 117 Q HN 0.408 nan 8.270 nan 0.000 0.433 118 Y N 0.132 120.380 120.300 -0.087 0.000 2.114 118 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 118 Y C 1.654 177.577 175.900 0.038 0.000 1.143 118 Y CA 1.497 59.562 58.100 -0.058 0.000 1.135 118 Y CB -0.169 38.156 38.460 -0.225 0.000 0.980 118 Y HN -0.002 nan 8.280 nan 0.000 0.499 119 F N 0.854 120.861 119.950 0.095 0.000 2.293 119 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 119 F C 2.102 177.830 175.800 -0.121 0.000 1.086 119 F CA 1.251 59.234 58.000 -0.028 0.000 1.375 119 F CB -0.917 38.078 39.000 -0.009 0.000 1.045 119 F HN 0.141 nan 8.300 nan 0.000 0.516 120 D N 0.034 120.479 120.400 0.074 0.000 2.144 120 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 120 D C 2.412 178.631 176.300 -0.134 0.000 0.984 120 D CA 1.156 55.143 54.000 -0.023 0.000 0.834 120 D CB -0.316 40.473 40.800 -0.018 0.000 0.955 120 D HN 0.252 nan 8.370 nan 0.000 0.465 121 L N -0.904 120.159 121.223 -0.268 0.000 2.307 121 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 121 L C 0.281 176.690 176.870 -0.767 0.000 1.099 121 L CA 0.635 55.161 54.840 -0.523 0.000 0.816 121 L CB 0.061 41.715 42.059 -0.676 0.000 0.952 121 L HN 0.017 nan 8.230 nan 0.000 0.455 122 H N -1.064 117.836 119.070 -0.283 0.000 2.336 122 H HA 0.156 4.712 4.556 -0.000 0.000 0.230 122 H C -1.773 173.503 175.328 -0.087 0.000 1.426 122 H CA -1.419 54.479 56.048 -0.251 0.000 1.359 122 H CB 0.442 29.888 29.762 -0.528 0.000 1.555 122 H HN -0.055 nan 8.280 nan 0.000 0.512 123 P HA -0.209 nan 4.420 nan 0.000 0.220 123 P C 1.492 178.747 177.300 -0.075 0.000 1.148 123 P CA 1.070 64.140 63.100 -0.050 0.000 0.803 123 P CB 0.554 32.214 31.700 -0.067 0.000 0.782 124 E N 0.717 120.903 120.200 -0.023 0.000 2.209 124 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 124 E C 0.819 177.393 176.600 -0.045 0.000 0.993 124 E CA 1.320 57.704 56.400 -0.025 0.000 0.819 124 E CB -1.190 28.517 29.700 0.012 0.000 0.745 124 E HN 0.209 nan 8.360 nan 0.000 0.477 125 D N 1.469 121.876 120.400 0.010 0.000 2.347 125 D HA -0.065 4.575 4.640 -0.000 0.000 0.215 125 D C 1.255 177.312 176.300 -0.404 0.000 0.976 125 D CA 1.095 55.112 54.000 0.028 0.000 0.884 125 D CB 0.007 41.024 40.800 0.362 0.000 0.915 125 D HN 0.593 nan 8.370 nan 0.000 0.526 126 K N -0.162 119.797 120.400 -0.734 0.000 2.455 126 K HA 0.291 4.611 4.320 -0.000 0.000 0.206 126 K C 0.420 176.731 176.600 -0.482 0.000 1.027 126 K CA -0.222 55.298 56.287 -1.278 0.000 1.113 126 K CB 0.938 32.425 32.500 -1.687 0.000 0.850 126 K HN -0.066 nan 8.250 nan 0.000 0.503 127 E N 0.211 120.262 120.200 -0.248 0.000 2.573 127 E HA 0.210 4.560 4.350 -0.000 0.000 0.218 127 E C 0.317 176.907 176.600 -0.017 0.000 0.777 127 E CA -0.736 55.610 56.400 -0.089 0.000 0.970 127 E CB 0.701 30.352 29.700 -0.082 0.000 1.666 127 E HN -0.099 nan 8.360 nan 0.000 0.384 128 T N 0.664 115.216 114.554 -0.004 0.000 2.759 128 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 128 T C 1.710 176.424 174.700 0.023 0.000 1.042 128 T CA 1.535 63.644 62.100 0.014 0.000 1.140 128 T CB -0.171 68.702 68.868 0.008 0.000 0.864 128 T HN 0.310 nan 8.240 nan 0.000 0.455 129 Q N 0.195 120.005 119.800 0.015 0.000 2.084 129 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 129 Q C 2.792 178.822 176.000 0.050 0.000 0.978 129 Q CA 1.389 57.210 55.803 0.029 0.000 0.844 129 Q CB -0.465 28.288 28.738 0.026 0.000 0.898 129 Q HN 0.610 nan 8.270 nan 0.000 0.426 130 G N 0.789 109.612 108.800 0.038 0.000 2.418 130 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 130 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 130 G C 1.392 176.392 174.900 0.168 0.000 1.158 130 G CA 0.500 45.645 45.100 0.074 0.000 0.771 130 G HN 0.168 nan 8.290 nan 0.000 0.545 131 L N -0.150 121.170 121.223 0.162 0.000 2.046 131 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 131 L C 3.195 180.124 176.870 0.098 0.000 1.077 131 L CA 0.734 55.657 54.840 0.138 0.000 0.747 131 L CB -0.334 41.767 42.059 0.070 0.000 0.896 131 L HN 0.084 nan 8.230 nan 0.000 0.432 132 R N -0.119 120.424 120.500 0.072 0.000 2.091 132 R HA -0.174 4.165 4.340 -0.000 0.000 0.238 132 R C 2.178 178.529 176.300 0.085 0.000 1.136 132 R CA 1.319 57.453 56.100 0.057 0.000 0.959 132 R CB -0.858 29.465 30.300 0.037 0.000 0.856 132 R HN 0.253 nan 8.270 nan 0.000 0.437 133 L N 1.593 122.879 121.223 0.104 0.000 2.027 133 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 133 L C 1.543 178.515 176.870 0.171 0.000 1.074 133 L CA 1.949 56.860 54.840 0.119 0.000 0.745 133 L CB -0.650 41.478 42.059 0.116 0.000 0.898 133 L HN -0.005 nan 8.230 nan 0.000 0.433 134 D N -0.750 119.780 120.400 0.216 0.000 2.097 134 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 134 D C 2.235 178.773 176.300 0.397 0.000 0.984 134 D CA 1.704 55.895 54.000 0.318 0.000 0.826 134 D CB -0.116 40.863 40.800 0.299 0.000 0.973 134 D HN 0.281 nan 8.370 nan 0.000 0.460 135 V N 0.674 120.761 119.914 0.288 0.000 2.719 135 V HA -0.038 4.081 4.120 -0.000 0.000 0.252 135 V C 2.430 178.643 176.094 0.197 0.000 1.065 135 V CA 1.556 64.013 62.300 0.262 0.000 1.086 135 V CB -0.589 31.310 31.823 0.126 0.000 0.700 135 V HN 0.197 nan 8.190 nan 0.000 0.467 136 G N 0.204 109.091 108.800 0.146 0.000 2.402 136 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 136 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 136 G C 1.562 176.516 174.900 0.091 0.000 1.162 136 G CA 0.774 45.931 45.100 0.096 0.000 0.777 136 G HN 0.461 nan 8.290 nan 0.000 0.539 137 L N -0.762 120.540 121.223 0.133 0.000 2.017 137 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 137 L C 2.549 179.440 176.870 0.035 0.000 1.073 137 L CA 1.221 56.123 54.840 0.104 0.000 0.745 137 L CB -0.521 41.641 42.059 0.173 0.000 0.894 137 L HN 0.239 nan 8.230 nan 0.000 0.432 138 F N 0.829 120.687 119.950 -0.154 0.000 2.095 138 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 138 F C 1.893 177.532 175.800 -0.270 0.000 1.104 138 F CA 0.618 58.362 58.000 -0.427 0.000 1.232 138 F CB -0.269 38.269 39.000 -0.770 0.000 0.987 138 F HN 0.019 nan 8.300 nan 0.000 0.475 145 V N 2.570 122.502 119.914 0.029 0.000 2.407 145 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 145 V C 2.475 178.664 176.094 0.158 0.000 1.055 145 V CA 2.243 64.582 62.300 0.064 0.000 1.049 145 V CB -0.828 30.995 31.823 -0.001 0.000 0.662 145 V HN 0.354 nan 8.190 nan 0.000 0.455 146 V N -1.049 118.922 119.914 0.095 0.000 2.490 146 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 146 V C 2.378 178.650 176.094 0.297 0.000 1.061 146 V CA 1.839 64.244 62.300 0.175 0.000 1.064 146 V CB -0.972 30.843 31.823 -0.013 0.000 0.670 146 V HN 0.426 nan 8.190 nan 0.000 0.461 147 R N 0.138 120.766 120.500 0.214 0.000 2.115 147 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 147 R C 2.352 178.820 176.300 0.279 0.000 1.111 147 R CA 1.440 57.681 56.100 0.235 0.000 0.976 147 R CB -0.590 29.779 30.300 0.115 0.000 0.870 147 R HN 0.548 nan 8.270 nan 0.000 0.445 148 V N 0.186 120.211 119.914 0.185 0.000 2.380 148 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 148 V C 1.384 177.320 176.094 -0.263 0.000 1.063 148 V CA 1.716 63.907 62.300 -0.181 0.000 1.055 148 V CB -0.494 31.018 31.823 -0.518 0.000 0.657 148 V HN 0.307 nan 8.190 nan 0.000 0.455 149 Y N 0.040 120.419 120.300 0.132 0.000 2.466 149 Y HA 0.438 4.988 4.550 -0.000 0.000 0.272 149 Y C 1.872 177.840 175.900 0.115 0.000 1.169 149 Y CA 0.486 58.688 58.100 0.170 0.000 1.285 149 Y CB 0.025 38.656 38.460 0.285 0.000 1.078 149 Y HN 0.305 nan 8.280 nan 0.000 0.523 150 G N -1.518 107.376 108.800 0.156 0.000 2.176 150 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 150 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 150 G C -0.204 174.592 174.900 -0.173 0.000 0.986 150 G CA -0.415 44.656 45.100 -0.048 0.000 0.643 150 G HN 0.314 nan 8.290 nan 0.000 0.522 151 Y N 0.741 121.120 120.300 0.131 0.000 2.458 151 Y HA 0.713 5.263 4.550 -0.000 0.000 0.322 151 Y C 0.728 176.692 175.900 0.108 0.000 1.259 151 Y CA -0.662 57.503 58.100 0.109 0.000 1.302 151 Y CB 1.097 39.603 38.460 0.076 0.000 1.314 151 Y HN 0.057 nan 8.280 nan 0.000 0.509 152 D N -1.014 119.574 120.400 0.314 0.000 2.592 152 D HA 0.569 5.209 4.640 -0.000 0.000 0.263 152 D C -1.258 175.235 176.300 0.321 0.000 1.132 152 D CA -0.369 53.789 54.000 0.264 0.000 0.996 152 D CB 2.294 43.243 40.800 0.248 0.000 1.442 152 D HN 0.524 nan 8.370 nan 0.000 0.486 153 S N -1.239 114.624 115.700 0.272 0.000 2.625 153 S HA 0.653 5.122 4.470 -0.000 0.000 0.271 153 S C -1.635 173.103 174.600 0.230 0.000 1.161 153 S CA -0.770 57.590 58.200 0.265 0.000 0.820 153 S CB 1.927 65.157 63.200 0.050 0.000 1.137 153 S HN 0.296 nan 8.310 nan 0.000 0.470 154 V N 2.437 122.479 119.914 0.213 0.000 2.623 154 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 154 V C -2.663 173.484 176.094 0.087 0.000 1.054 154 V CA -1.843 60.526 62.300 0.115 0.000 0.882 154 V CB 2.044 33.924 31.823 0.095 0.000 1.002 154 V HN 0.987 nan 8.190 nan 0.000 0.424 158 G N 2.499 111.264 108.800 -0.059 0.000 3.197 158 G HA2 0.377 4.337 3.960 -0.000 0.000 0.257 158 G HA3 0.377 4.337 3.960 -0.000 0.000 0.257 158 G C 0.196 175.001 174.900 -0.159 0.000 0.835 158 G CA 0.235 45.287 45.100 -0.079 0.000 2.001 158 G HN 0.033 nan 8.290 nan 0.000 0.625 159 V N -2.315 117.420 119.914 -0.298 0.000 3.181 159 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 159 V C -1.199 174.665 176.094 -0.383 0.000 1.214 159 V CA -1.454 60.615 62.300 -0.386 0.000 1.053 159 V CB 2.399 33.871 31.823 -0.585 0.000 1.069 159 V HN 0.057 nan 8.190 nan 0.000 0.441 160 D N 0.828 121.073 120.400 -0.258 0.000 2.522 160 D HA 0.345 4.985 4.640 -0.000 0.000 0.218 160 D C 0.531 176.799 176.300 -0.053 0.000 1.149 160 D CA -0.336 53.596 54.000 -0.113 0.000 0.981 160 D CB 0.054 40.821 40.800 -0.054 0.000 1.041 160 D HN 0.480 nan 8.370 nan 0.000 0.518 161 F N 1.001 120.978 119.950 0.044 0.000 2.216 161 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 161 F C 2.003 177.862 175.800 0.098 0.000 1.085 161 F CA 0.702 58.745 58.000 0.071 0.000 1.326 161 F CB -0.042 38.996 39.000 0.063 0.000 1.027 161 F HN 0.270 nan 8.300 nan 0.000 0.497 162 D N 0.125 120.672 120.400 0.245 0.000 2.104 162 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 162 D C 2.377 178.764 176.300 0.144 0.000 0.994 162 D CA 1.566 55.667 54.000 0.169 0.000 0.830 162 D CB -0.631 40.239 40.800 0.116 0.000 0.959 162 D HN 0.249 nan 8.370 nan 0.000 0.452 163 A N 0.442 123.331 122.820 0.115 0.000 1.930 163 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 163 A C 2.376 180.050 177.584 0.150 0.000 1.175 163 A CA 0.668 52.765 52.037 0.100 0.000 0.627 163 A CB -0.591 18.438 19.000 0.049 0.000 0.815 163 A HN 0.183 nan 8.150 nan 0.000 0.443 164 I N -0.475 120.197 120.570 0.169 0.000 2.252 164 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 164 I C 2.453 178.750 176.117 0.300 0.000 1.102 164 I CA 1.484 62.924 61.300 0.234 0.000 1.385 164 I CB -0.246 37.896 38.000 0.236 0.000 1.064 164 I HN 0.291 nan 8.210 nan 0.000 0.414 165 K N 0.180 120.749 120.400 0.281 0.000 2.032 165 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 165 K C 2.103 178.778 176.600 0.125 0.000 1.048 165 K CA 1.972 58.390 56.287 0.219 0.000 0.927 165 K CB -0.390 32.228 32.500 0.197 0.000 0.712 165 K HN 0.281 nan 8.250 nan 0.000 0.441 166 T N 0.492 115.120 114.554 0.125 0.000 2.746 166 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 166 T C 1.566 176.324 174.700 0.096 0.000 1.039 166 T CA 1.311 63.461 62.100 0.083 0.000 1.142 166 T CB -0.387 68.531 68.868 0.084 0.000 0.866 166 T HN 0.274 nan 8.240 nan 0.000 0.444 167 Y N 1.440 121.762 120.300 0.038 0.000 2.181 167 Y HA 0.011 4.561 4.550 -0.000 0.000 0.288 167 Y C 1.713 177.628 175.900 0.024 0.000 1.146 167 Y CA 1.180 59.298 58.100 0.031 0.000 1.164 167 Y CB -0.278 38.207 38.460 0.042 0.000 0.982 167 Y HN 0.149 nan 8.280 nan 0.000 0.515 168 L N -0.050 121.192 121.223 0.032 0.000 2.607 168 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 168 L C 0.174 176.985 176.870 -0.098 0.000 1.123 168 L CA 0.269 55.076 54.840 -0.054 0.000 0.890 168 L CB -0.524 41.608 42.059 0.122 0.000 1.103 168 L HN 0.216 nan 8.230 nan 0.000 0.468 172 N N -0.483 118.125 118.700 -0.153 0.000 2.434 172 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 172 N C 1.288 176.801 175.510 0.005 0.000 1.183 172 N CA 0.507 53.531 53.050 -0.042 0.000 0.849 172 N CB -0.231 38.248 38.487 -0.013 0.000 0.992 172 N HN 0.557 nan 8.380 nan 0.000 0.460 173 G N -1.243 107.552 108.800 -0.009 0.000 2.650 173 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 173 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 173 G C -0.573 174.481 174.900 0.258 0.000 1.136 173 G CA -0.294 44.858 45.100 0.087 0.000 0.789 173 G HN 0.188 nan 8.290 nan 0.000 0.536 174 W N 2.015 123.254 121.300 -0.102 0.000 2.316 174 W HA 0.502 5.162 4.660 -0.000 0.000 0.308 174 W C -0.091 176.457 176.519 0.048 0.000 1.106 174 W CA -1.834 55.459 57.345 -0.087 0.000 1.262 174 W CB 0.431 29.712 29.460 -0.298 0.000 1.233 174 W HN 0.010 nan 8.180 nan 0.000 0.447 175 E N 5.328 125.675 120.200 0.246 0.000 2.200 175 E HA 0.213 4.563 4.350 -0.000 0.000 0.283 175 E C -2.108 174.583 176.600 0.152 0.000 1.015 175 E CA -1.798 54.695 56.400 0.155 0.000 0.819 175 E CB 1.052 30.781 29.700 0.049 0.000 1.081 175 E HN -0.026 nan 8.360 nan 0.000 0.397 176 P HA 0.066 nan 4.420 nan 0.000 0.276 176 P C 0.151 177.067 177.300 -0.641 0.000 1.235 176 P CA -0.017 62.784 63.100 -0.499 0.000 0.772 176 P CB 0.836 32.020 31.700 -0.860 0.000 0.871 177 I N 2.338 122.570 120.570 -0.564 0.000 3.194 177 I HA 0.304 4.474 4.170 -0.000 0.000 0.271 177 I C 1.124 177.076 176.117 -0.274 0.000 1.150 177 I CA 0.581 61.687 61.300 -0.323 0.000 1.440 177 I CB -0.295 37.615 38.000 -0.149 0.000 1.276 177 I HN 0.326 nan 8.210 nan 0.000 0.457 181 P HA 0.302 nan 4.420 nan 0.000 0.268 181 P C -1.003 176.264 177.300 -0.054 0.000 1.204 181 P CA 0.078 63.218 63.100 0.066 0.000 0.768 181 P CB 1.149 32.935 31.700 0.144 0.000 0.842 182 V N 3.240 123.039 119.914 -0.193 0.000 2.588 182 V HA 0.891 5.011 4.120 -0.000 0.000 0.304 182 V C 0.565 176.342 176.094 -0.528 0.000 1.042 182 V CA -0.097 62.040 62.300 -0.271 0.000 0.877 182 V CB 1.723 33.489 31.823 -0.093 0.000 0.996 182 V HN 0.864 nan 8.190 nan 0.000 0.425 183 G N 3.120 111.576 108.800 -0.574 0.000 2.554 183 G HA2 0.528 4.488 3.960 -0.000 0.000 0.306 183 G HA3 0.528 4.488 3.960 -0.000 0.000 0.306 183 G C -1.691 173.375 174.900 0.276 0.000 1.320 183 G CA -0.902 44.046 45.100 -0.253 0.000 0.800 183 G HN 0.613 nan 8.290 nan 0.000 0.481 184 K N 0.641 121.220 120.400 0.298 0.000 2.276 184 K HA 0.674 4.994 4.320 -0.000 0.000 0.285 184 K C 0.426 177.219 176.600 0.322 0.000 1.062 184 K CA 0.181 56.587 56.287 0.198 0.000 0.918 184 K CB 0.720 33.261 32.500 0.069 0.000 1.055 184 K HN 0.877 nan 8.250 nan 0.000 0.477 185 A N 5.519 128.478 122.820 0.232 0.000 2.488 185 A HA 0.178 4.498 4.320 -0.000 0.000 0.249 185 A C 0.664 178.276 177.584 0.045 0.000 1.083 185 A CA -0.107 51.993 52.037 0.105 0.000 0.768 185 A CB -0.129 18.889 19.000 0.030 0.000 1.017 185 A HN 0.951 nan 8.150 nan 0.000 0.496 186 L N 0.735 121.962 121.223 0.007 0.000 2.416 186 L HA 0.136 4.476 4.340 -0.000 0.000 0.216 186 L C 1.202 178.053 176.870 -0.032 0.000 1.098 186 L CA 0.671 55.508 54.840 -0.004 0.000 0.840 186 L CB 0.039 42.099 42.059 0.002 0.000 0.981 186 L HN 0.857 nan 8.230 nan 0.000 0.462 187 Q N 0.152 119.913 119.800 -0.065 0.000 2.289 187 Q HA 0.525 4.864 4.340 -0.000 0.000 0.270 187 Q C -0.935 175.014 176.000 -0.084 0.000 1.038 187 Q CA -0.551 55.210 55.803 -0.069 0.000 0.812 187 Q CB 2.511 31.202 28.738 -0.079 0.000 1.300 187 Q HN 0.138 nan 8.270 nan 0.000 0.427 188 A N 2.186 124.966 122.820 -0.067 0.000 2.507 188 A HA 0.506 4.826 4.320 -0.000 0.000 0.235 188 A C 0.571 178.100 177.584 -0.091 0.000 1.070 188 A CA 0.645 52.639 52.037 -0.071 0.000 0.768 188 A CB 0.078 19.042 19.000 -0.061 0.000 1.011 188 A HN 0.820 nan 8.150 nan 0.000 0.502 189 G N 0.905 109.644 108.800 -0.101 0.000 2.651 189 G HA2 0.361 4.321 3.960 -0.000 0.000 0.260 189 G HA3 0.361 4.321 3.960 -0.000 0.000 0.260 189 G C 0.015 174.843 174.900 -0.121 0.000 1.216 189 G CA -0.625 44.408 45.100 -0.113 0.000 0.913 189 G HN 0.803 nan 8.290 nan 0.000 0.535 190 N N 0.191 118.819 118.700 -0.119 0.000 2.493 190 N HA 0.324 5.064 4.740 -0.000 0.000 0.275 190 N C -2.317 173.089 175.510 -0.173 0.000 1.186 190 N CA -0.986 51.996 53.050 -0.114 0.000 0.978 190 N CB 0.619 39.058 38.487 -0.079 0.000 1.184 190 N HN 0.171 nan 8.380 nan 0.000 0.487 191 P HA -0.005 nan 4.420 nan 0.000 0.266 191 P C -0.299 176.911 177.300 -0.150 0.000 1.193 191 P CA 0.367 63.364 63.100 -0.172 0.000 0.770 191 P CB 0.265 31.919 31.700 -0.076 0.000 0.836 192 H N 0.500 119.559 119.070 -0.018 0.000 2.886 192 H HA 0.156 4.712 4.556 -0.000 0.000 0.329 192 H C -0.132 175.192 175.328 -0.007 0.000 1.044 192 H CA 0.205 56.244 56.048 -0.015 0.000 1.456 192 H CB 0.243 29.996 29.762 -0.014 0.000 1.464 192 H HN 0.062 nan 8.280 nan 0.000 0.573 193 V N 6.196 126.184 119.914 0.123 0.000 2.407 193 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 193 V C 0.164 176.295 176.094 0.061 0.000 1.018 193 V CA -0.689 61.654 62.300 0.071 0.000 0.842 193 V CB 1.372 33.218 31.823 0.039 0.000 0.996 193 V HN 0.665 nan 8.190 nan 0.000 0.426 194 R N 2.779 123.313 120.500 0.058 0.000 2.774 194 R HA 0.531 4.871 4.340 -0.000 0.000 0.272 194 R C -0.748 175.594 176.300 0.071 0.000 1.000 194 R CA -1.093 55.034 56.100 0.046 0.000 0.906 194 R CB 2.108 32.428 30.300 0.034 0.000 1.227 194 R HN 0.582 nan 8.270 nan 0.000 0.468 195 K N 0.981 121.431 120.400 0.084 0.000 2.414 195 K HA 0.074 4.394 4.320 -0.000 0.000 0.272 195 K C 0.570 177.300 176.600 0.216 0.000 0.993 195 K CA 0.186 56.555 56.287 0.136 0.000 0.964 195 K CB 0.434 33.032 32.500 0.164 0.000 0.925 195 K HN 0.689 nan 8.250 nan 0.000 0.487 196 S N 0.752 116.541 115.700 0.147 0.000 2.600 196 S HA 0.019 4.489 4.470 -0.000 0.000 0.265 196 S C 1.434 176.037 174.600 0.006 0.000 1.325 196 S CA -0.940 57.315 58.200 0.091 0.000 1.002 196 S CB 1.112 64.325 63.200 0.021 0.000 0.921 196 S HN 0.335 nan 8.310 nan 0.000 0.554 197 V N 1.923 121.735 119.914 -0.170 0.000 2.332 197 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 197 V C 2.909 178.676 176.094 -0.545 0.000 1.055 197 V CA 2.400 64.321 62.300 -0.631 0.000 1.038 197 V CB -1.730 29.879 31.823 -0.358 0.000 0.651 197 V HN 1.033 nan 8.190 nan 0.000 0.450 198 A N -0.707 121.963 122.820 -0.249 0.000 2.121 198 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 198 A C 2.118 179.629 177.584 -0.122 0.000 1.154 198 A CA 1.561 53.498 52.037 -0.167 0.000 0.679 198 A CB -0.349 18.596 19.000 -0.092 0.000 0.795 198 A HN 0.678 nan 8.150 nan 0.000 0.458 199 E N -1.230 118.918 120.200 -0.086 0.000 2.250 199 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 199 E C 1.263 177.912 176.600 0.082 0.000 0.986 199 E CA 1.174 57.585 56.400 0.018 0.000 0.849 199 E CB -0.082 29.668 29.700 0.083 0.000 0.797 199 E HN 0.923 nan 8.360 nan 0.000 0.482 200 F N -1.284 118.667 119.950 0.002 0.000 2.706 200 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 200 F C 0.283 176.085 175.800 0.003 0.000 1.095 200 F CA -0.778 57.223 58.000 0.002 0.000 1.244 200 F CB 0.501 39.502 39.000 0.001 0.000 1.063 200 F HN -0.201 nan 8.300 nan 0.000 0.582 201 A N 0.891 123.507 122.820 -0.341 0.000 2.401 201 A HA 0.649 4.969 4.320 -0.000 0.000 0.310 201 A C -1.111 176.389 177.584 -0.140 0.000 1.075 201 A CA -0.553 51.352 52.037 -0.221 0.000 0.746 201 A CB 1.338 20.097 19.000 -0.403 0.000 1.277 201 A HN 0.363 nan 8.150 nan 0.000 0.425 202 E N 1.842 122.005 120.200 -0.061 0.000 2.210 202 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 202 E C -1.565 175.014 176.600 -0.036 0.000 0.883 202 E CA -0.475 55.898 56.400 -0.045 0.000 0.761 202 E CB 1.211 30.901 29.700 -0.016 0.000 1.156 202 E HN 0.597 nan 8.360 nan 0.000 0.412 203 I N 5.799 126.346 120.570 -0.038 0.000 2.362 203 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 203 I C -0.335 175.772 176.117 -0.016 0.000 0.994 203 I CA -0.736 60.548 61.300 -0.025 0.000 1.158 203 I CB 1.359 39.341 38.000 -0.030 0.000 1.315 203 I HN 0.449 nan 8.210 nan 0.000 0.451 204 I N 6.425 126.990 120.570 -0.008 0.000 2.362 204 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 204 I C 0.106 176.221 176.117 -0.003 0.000 0.994 204 I CA -0.372 60.925 61.300 -0.005 0.000 1.158 204 I CB 1.309 39.309 38.000 -0.001 0.000 1.315 204 I HN 0.605 nan 8.210 nan 0.000 0.451 205 E N 0.000 120.198 120.200 -0.004 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 205 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440