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 3b4n_1_B DATA FIRST_RESID 20 DATA SEQUENCE AQTTLMLSQK SDVNYLGWST DESKVARQEV YRGTTSNPDL RERIAVLDAE DATA SEQUENCE TRTFKDADTN SGLNYWYWVD VVSENQAQVV SNAVTTAPXX XXXXXXXXXS DATA SEQUENCE EcKPGATFEN RTVDcGGVTI GTScPNDSDK QKPLIILKNA TVKNLRISAS DATA SEQUENCE GGADGIHcDS GNcTIENVIW EDIcEDAATN NGKTMTIVGG IAHNAKDGYG DATA SEQUENCE GKPDKVLQHN SKNSTTVVKG NFTLTGEHGK LWRSCGDCSN NGGPRFLTVT DATA SEQUENCE SATVNGTIDS IAGVNRNYGD VATISGLKIK NYKEGKPPVc EEFKGVVKGQ DATA SEQUENCE GSTEKYGEKW DTTNcKVSRS GVSKL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.606 177.584 0.037 0.000 1.274 20 A CA 0.000 52.056 52.037 0.031 0.000 0.836 20 A CB 0.000 19.022 19.000 0.036 0.000 0.831 21 Q N -0.321 119.507 119.800 0.047 0.000 2.456 21 Q HA 0.790 5.130 4.340 0.000 0.000 0.283 21 Q C -1.329 174.717 176.000 0.078 0.000 1.084 21 Q CA -0.855 54.980 55.803 0.055 0.000 0.801 21 Q CB 2.756 31.522 28.738 0.047 0.000 1.434 21 Q HN 0.664 nan 8.270 nan 0.000 0.419 22 T N 1.171 115.777 114.554 0.088 0.000 2.881 22 T HA 0.439 4.789 4.350 0.000 0.000 0.291 22 T C -0.985 173.790 174.700 0.124 0.000 0.990 22 T CA -0.502 61.672 62.100 0.124 0.000 0.976 22 T CB 1.477 70.404 68.868 0.098 0.000 0.970 22 T HN 0.408 nan 8.240 nan 0.000 0.438 23 T N 3.864 118.511 114.554 0.155 0.000 2.770 23 T HA 0.581 4.931 4.350 0.000 0.000 0.283 23 T C -0.721 174.094 174.700 0.191 0.000 0.988 23 T CA -0.549 61.631 62.100 0.133 0.000 0.957 23 T CB 0.909 69.834 68.868 0.096 0.000 0.930 23 T HN 0.319 nan 8.240 nan 0.000 0.443 24 L N 4.402 125.717 121.223 0.155 0.000 2.325 24 L HA 0.786 5.126 4.340 0.000 0.000 0.278 24 L C -0.915 176.027 176.870 0.120 0.000 1.023 24 L CA -0.449 54.501 54.840 0.184 0.000 0.811 24 L CB 1.238 43.368 42.059 0.120 0.000 1.249 24 L HN 0.678 nan 8.230 nan 0.000 0.431 25 M N 5.345 125.029 119.600 0.139 0.000 2.550 25 M HA 0.524 5.004 4.480 0.000 0.000 0.292 25 M C -1.516 174.832 176.300 0.081 0.000 1.221 25 M CA -0.560 54.789 55.300 0.081 0.000 0.873 25 M CB 2.562 35.201 32.600 0.066 0.000 1.727 25 M HN 0.587 nan 8.290 nan 0.000 0.459 26 L N 0.586 121.833 121.223 0.039 0.000 2.381 26 L HA 0.818 5.158 4.340 0.000 0.000 0.268 26 L C -1.233 175.658 176.870 0.036 0.000 0.997 26 L CA -0.105 54.749 54.840 0.023 0.000 0.818 26 L CB 2.180 44.222 42.059 -0.028 0.000 1.310 26 L HN 0.763 nan 8.230 nan 0.000 0.416 27 S N 2.994 118.737 115.700 0.072 0.000 2.571 27 S HA 0.415 4.885 4.470 0.000 0.000 0.284 27 S C -1.385 173.294 174.600 0.132 0.000 1.128 27 S CA -0.512 57.736 58.200 0.081 0.000 0.970 27 S CB 1.656 64.905 63.200 0.082 0.000 1.039 27 S HN 0.758 nan 8.310 nan 0.000 0.485 28 Q N 3.232 123.077 119.800 0.075 0.000 2.316 28 Q HA 0.530 4.870 4.340 0.000 0.000 0.264 28 Q C -1.429 174.607 176.000 0.060 0.000 0.987 28 Q CA -0.748 55.106 55.803 0.084 0.000 0.852 28 Q CB 0.744 29.502 28.738 0.034 0.000 1.287 28 Q HN 0.462 nan 8.270 nan 0.000 0.448 29 K N 2.127 122.603 120.400 0.126 0.000 2.535 29 K HA 0.238 4.558 4.320 0.000 0.000 0.250 29 K C -0.725 175.936 176.600 0.101 0.000 0.948 29 K CA -0.581 55.732 56.287 0.042 0.000 0.796 29 K CB 1.979 34.461 32.500 -0.030 0.000 1.216 29 K HN 0.795 nan 8.250 nan 0.000 0.432 30 S N 2.254 117.987 115.700 0.054 0.000 3.614 30 S HA -0.173 4.297 4.470 0.000 0.000 0.360 30 S C -0.097 174.533 174.600 0.050 0.000 1.023 30 S CA 1.324 59.560 58.200 0.060 0.000 1.114 30 S CB -1.081 62.169 63.200 0.083 0.000 0.907 30 S HN 0.800 nan 8.310 nan 0.000 0.470 31 D N -2.728 117.696 120.400 0.040 0.000 2.978 31 D HA -0.161 4.479 4.640 0.000 0.000 0.205 31 D C 0.052 176.358 176.300 0.009 0.000 1.093 31 D CA 1.364 55.385 54.000 0.034 0.000 1.006 31 D CB -1.395 39.428 40.800 0.038 0.000 1.116 31 D HN 0.561 nan 8.370 nan 0.000 0.419 32 V N 1.000 120.902 119.914 -0.021 0.000 2.481 32 V HA 0.271 4.391 4.120 0.000 0.000 0.286 32 V C 0.618 176.552 176.094 -0.266 0.000 1.042 32 V CA -0.496 61.698 62.300 -0.177 0.000 0.928 32 V CB 1.622 33.284 31.823 -0.269 0.000 0.986 32 V HN 0.039 nan 8.190 nan 0.000 0.462 33 N N 3.709 122.217 118.700 -0.320 0.000 2.422 33 N HA 0.453 5.193 4.740 0.000 0.000 0.266 33 N C -1.554 173.668 175.510 -0.480 0.000 1.007 33 N CA -0.451 52.434 53.050 -0.274 0.000 0.941 33 N CB 0.899 39.289 38.487 -0.162 0.000 1.115 33 N HN 0.573 nan 8.380 nan 0.000 0.492 34 Y N 1.976 122.214 120.300 -0.103 0.000 2.341 34 Y HA 0.395 4.945 4.550 0.000 0.000 0.337 34 Y C 0.043 175.922 175.900 -0.035 0.000 1.014 34 Y CA -0.758 57.300 58.100 -0.069 0.000 1.111 34 Y CB 1.047 39.488 38.460 -0.032 0.000 1.194 34 Y HN 0.203 nan 8.280 nan 0.000 0.462 35 L N 3.043 124.373 121.223 0.178 0.000 2.317 35 L HA 0.840 5.180 4.340 0.000 0.000 0.281 35 L C 0.290 177.371 176.870 0.352 0.000 1.024 35 L CA -0.817 54.172 54.840 0.248 0.000 0.810 35 L CB 1.878 44.130 42.059 0.321 0.000 1.240 35 L HN 0.826 nan 8.230 nan 0.000 0.427 36 G N 2.049 111.036 108.800 0.312 0.000 2.687 36 G HA2 0.607 4.567 3.960 0.000 0.000 0.301 36 G HA3 0.607 4.567 3.960 0.000 0.000 0.301 36 G C -1.927 173.147 174.900 0.290 0.000 1.416 36 G CA -0.415 44.785 45.100 0.167 0.000 1.005 36 G HN 0.693 nan 8.290 nan 0.000 0.509 37 W N 1.363 122.712 121.300 0.081 0.000 3.029 37 W HA 0.814 5.474 4.660 0.000 0.000 0.339 37 W C -0.244 176.312 176.519 0.061 0.000 1.198 37 W CA -1.246 56.138 57.345 0.065 0.000 1.148 37 W CB 1.466 30.968 29.460 0.070 0.000 1.451 37 W HN 0.805 nan 8.180 nan 0.000 0.564 38 S N 0.665 116.509 115.700 0.239 0.000 2.542 38 S HA 0.833 5.303 4.470 0.000 0.000 0.293 38 S C -1.131 173.605 174.600 0.227 0.000 1.089 38 S CA -0.595 57.682 58.200 0.129 0.000 0.961 38 S CB 1.980 65.219 63.200 0.064 0.000 1.062 38 S HN 0.871 nan 8.310 nan 0.000 0.483 39 T N 0.175 114.838 114.554 0.183 0.000 2.900 39 T HA 0.499 4.849 4.350 0.000 0.000 0.303 39 T C -1.239 173.522 174.700 0.102 0.000 1.142 39 T CA -0.526 61.675 62.100 0.168 0.000 1.007 39 T CB 1.532 70.533 68.868 0.221 0.000 1.156 39 T HN 0.798 nan 8.240 nan 0.000 0.490 40 D N 1.398 121.844 120.400 0.078 0.000 2.402 40 D HA 0.160 4.800 4.640 0.000 0.000 0.216 40 D C 0.344 176.673 176.300 0.050 0.000 1.128 40 D CA -0.315 53.716 54.000 0.053 0.000 0.833 40 D CB 0.162 40.985 40.800 0.037 0.000 0.971 40 D HN 0.470 nan 8.370 nan 0.000 0.503 41 E N 1.034 121.272 120.200 0.063 0.000 2.366 41 E HA 0.078 4.428 4.350 0.000 0.000 0.266 41 E C 1.084 177.713 176.600 0.049 0.000 1.015 41 E CA 0.029 56.462 56.400 0.055 0.000 0.906 41 E CB 1.063 30.801 29.700 0.065 0.000 0.979 41 E HN 0.040 nan 8.360 nan 0.000 0.443 42 S N 3.909 119.631 115.700 0.037 0.000 2.470 42 S HA 0.023 4.493 4.470 0.000 0.000 0.225 42 S C 0.458 175.077 174.600 0.032 0.000 1.006 42 S CA 0.350 58.568 58.200 0.031 0.000 0.934 42 S CB 0.076 63.289 63.200 0.023 0.000 0.778 42 S HN 0.453 nan 8.310 nan 0.000 0.517 43 K N 2.023 122.443 120.400 0.034 0.000 2.877 43 K HA 0.410 4.730 4.320 0.000 0.000 0.176 43 K C -1.306 175.318 176.600 0.039 0.000 1.075 43 K CA -0.300 56.007 56.287 0.032 0.000 0.939 43 K CB 1.573 34.088 32.500 0.025 0.000 1.237 43 K HN 0.094 nan 8.250 nan 0.000 0.607 44 V N 1.438 121.382 119.914 0.051 0.000 2.585 44 V HA 0.026 4.146 4.120 0.000 0.000 0.296 44 V C 1.144 177.270 176.094 0.054 0.000 1.035 44 V CA 0.427 62.765 62.300 0.062 0.000 1.084 44 V CB 1.110 32.987 31.823 0.089 0.000 0.953 44 V HN 0.707 nan 8.190 nan 0.000 0.483 45 A N 5.550 128.399 122.820 0.050 0.000 1.984 45 A HA 0.407 4.727 4.320 0.000 0.000 0.203 45 A C 0.860 178.472 177.584 0.047 0.000 1.292 45 A CA 0.535 52.597 52.037 0.042 0.000 0.782 45 A CB 0.292 19.311 19.000 0.032 0.000 0.924 45 A HN 0.902 nan 8.150 nan 0.000 0.475 46 R N -1.649 118.881 120.500 0.050 0.000 2.733 46 R HA 0.666 5.006 4.340 0.000 0.000 0.272 46 R C -1.872 174.459 176.300 0.052 0.000 1.029 46 R CA -0.815 55.315 56.100 0.050 0.000 0.888 46 R CB 0.721 31.038 30.300 0.029 0.000 1.251 46 R HN 0.130 nan 8.270 nan 0.000 0.464 47 Q N 0.366 120.191 119.800 0.042 0.000 2.305 47 Q HA 0.333 4.673 4.340 0.000 0.000 0.271 47 Q C -1.483 174.462 176.000 -0.092 0.000 1.046 47 Q CA -0.855 54.947 55.803 -0.001 0.000 0.798 47 Q CB 3.241 32.030 28.738 0.086 0.000 1.286 47 Q HN 0.525 nan 8.270 nan 0.000 0.435 48 E N 1.409 121.530 120.200 -0.131 0.000 2.171 48 E HA 0.455 4.805 4.350 0.000 0.000 0.271 48 E C -1.019 175.379 176.600 -0.336 0.000 0.916 48 E CA -0.727 55.531 56.400 -0.237 0.000 0.774 48 E CB 2.345 31.950 29.700 -0.159 0.000 1.128 48 E HN 0.191 nan 8.360 nan 0.000 0.403 49 V N 3.707 123.314 119.914 -0.512 0.000 2.394 49 V HA 0.283 4.403 4.120 0.000 0.000 0.282 49 V C -0.920 174.911 176.094 -0.438 0.000 1.031 49 V CA -0.568 61.461 62.300 -0.451 0.000 0.881 49 V CB 0.049 31.426 31.823 -0.744 0.000 0.982 49 V HN 0.580 nan 8.190 nan 0.000 0.451 50 Y N 3.766 124.095 120.300 0.048 0.000 2.468 50 Y HA 0.748 5.298 4.550 -0.000 0.000 0.342 50 Y C 0.279 176.350 175.900 0.285 0.000 1.021 50 Y CA -0.687 57.492 58.100 0.133 0.000 1.079 50 Y CB 1.928 40.452 38.460 0.107 0.000 1.226 50 Y HN 0.510 nan 8.280 nan 0.000 0.460 51 R N 0.844 121.539 120.500 0.324 0.000 2.725 51 R HA 0.810 5.150 4.340 0.000 0.000 0.277 51 R C -1.205 175.247 176.300 0.254 0.000 0.987 51 R CA -0.755 55.433 56.100 0.147 0.000 0.901 51 R CB 2.030 32.267 30.300 -0.106 0.000 1.207 51 R HN 0.922 nan 8.270 nan 0.000 0.463 52 G N -0.261 108.735 108.800 0.326 0.000 2.690 52 G HA2 0.260 4.220 3.960 0.000 0.000 0.293 52 G HA3 0.260 4.220 3.960 0.000 0.000 0.293 52 G C 0.341 175.473 174.900 0.387 0.000 1.399 52 G CA -0.357 44.950 45.100 0.347 0.000 0.890 52 G HN 0.591 nan 8.290 nan 0.000 0.485 53 T N -2.536 112.178 114.554 0.266 0.000 3.067 53 T HA 0.180 4.530 4.350 0.000 0.000 0.261 53 T C 1.287 176.068 174.700 0.135 0.000 1.110 53 T CA 1.338 63.559 62.100 0.201 0.000 1.113 53 T CB -0.205 68.717 68.868 0.090 0.000 0.917 53 T HN 0.954 nan 8.240 nan 0.000 0.499 54 T N -0.567 113.966 114.554 -0.034 0.000 2.940 54 T HA 0.534 4.884 4.350 0.000 0.000 0.288 54 T C 1.028 175.304 174.700 -0.707 0.000 1.045 54 T CA -0.150 61.678 62.100 -0.454 0.000 1.018 54 T CB 1.869 70.577 68.868 -0.266 0.000 1.151 54 T HN 0.081 nan 8.240 nan 0.000 0.529 55 S N 0.089 115.081 115.700 -1.179 0.000 2.593 55 S HA 0.100 4.570 4.470 0.000 0.000 0.217 55 S C 0.672 175.202 174.600 -0.117 0.000 0.966 55 S CA -0.493 57.115 58.200 -0.985 0.000 0.914 55 S CB -0.655 61.938 63.200 -1.011 0.000 0.776 55 S HN 0.725 nan 8.310 nan 0.000 0.523 56 N N 3.789 122.422 118.700 -0.110 0.000 2.399 56 N HA 0.190 4.930 4.740 0.000 0.000 0.259 56 N C -1.369 174.080 175.510 -0.102 0.000 1.160 56 N CA -1.883 51.130 53.050 -0.061 0.000 0.946 56 N CB 1.325 39.748 38.487 -0.106 0.000 1.156 56 N HN 0.119 nan 8.380 nan 0.000 0.489 57 P HA -0.126 nan 4.420 nan 0.000 0.219 57 P C 0.230 177.215 177.300 -0.525 0.000 1.146 57 P CA 1.067 63.776 63.100 -0.653 0.000 0.808 57 P CB 0.513 31.937 31.700 -0.460 0.000 0.779 58 D N -0.314 119.909 120.400 -0.295 0.000 2.264 58 D HA -0.025 4.615 4.640 0.000 0.000 0.208 58 D C 1.770 177.953 176.300 -0.194 0.000 0.966 58 D CA 0.806 54.669 54.000 -0.228 0.000 0.864 58 D CB -0.298 40.412 40.800 -0.150 0.000 0.933 58 D HN 0.306 nan 8.370 nan 0.000 0.499 59 L N 0.489 121.604 121.223 -0.180 0.000 2.640 59 L HA 0.181 4.521 4.340 0.000 0.000 0.230 59 L C 0.903 177.724 176.870 -0.082 0.000 1.123 59 L CA -0.336 54.439 54.840 -0.107 0.000 0.900 59 L CB 0.089 42.106 42.059 -0.069 0.000 1.146 59 L HN -0.075 nan 8.230 nan 0.000 0.484 60 R N 0.996 121.388 120.500 -0.181 0.000 2.694 60 R HA 0.256 4.596 4.340 0.000 0.000 0.268 60 R C -0.623 175.705 176.300 0.047 0.000 1.061 60 R CA -0.060 55.994 56.100 -0.076 0.000 1.133 60 R CB 0.645 30.718 30.300 -0.378 0.000 1.020 60 R HN 0.100 nan 8.270 nan 0.000 0.475 61 E N 1.138 121.441 120.200 0.172 0.000 2.266 61 E HA 0.224 4.574 4.350 0.000 0.000 0.268 61 E C -1.057 175.640 176.600 0.163 0.000 0.879 61 E CA -1.230 55.270 56.400 0.168 0.000 0.762 61 E CB 2.436 32.188 29.700 0.087 0.000 1.199 61 E HN 0.452 nan 8.360 nan 0.000 0.422 62 R N 2.760 123.274 120.500 0.023 0.000 2.442 62 R HA 0.136 4.476 4.340 0.000 0.000 0.291 62 R C 0.872 177.042 176.300 -0.217 0.000 1.069 62 R CA 0.311 56.172 56.100 -0.399 0.000 1.022 62 R CB 0.243 30.264 30.300 -0.465 0.000 0.976 62 R HN 0.672 nan 8.270 nan 0.000 0.443 63 I N 0.501 120.923 120.570 -0.246 0.000 4.227 63 I HA 0.491 4.661 4.170 0.000 0.000 0.334 63 I C -0.123 175.915 176.117 -0.131 0.000 1.341 63 I CA -0.326 60.908 61.300 -0.111 0.000 1.123 63 I CB 0.945 38.944 38.000 -0.002 0.000 1.097 63 I HN 0.461 nan 8.210 nan 0.000 0.399 64 A N 0.707 123.356 122.820 -0.285 0.000 2.594 64 A HA 0.719 5.039 4.320 0.000 0.000 0.296 64 A C -1.415 176.008 177.584 -0.268 0.000 1.061 64 A CA -0.417 51.472 52.037 -0.246 0.000 0.689 64 A CB 1.734 20.505 19.000 -0.383 0.000 1.280 64 A HN -0.054 nan 8.150 nan 0.000 0.406 65 V N 2.884 122.714 119.914 -0.139 0.000 2.407 65 V HA 0.521 4.641 4.120 0.000 0.000 0.291 65 V C -0.266 175.808 176.094 -0.033 0.000 1.018 65 V CA -0.206 62.032 62.300 -0.103 0.000 0.842 65 V CB 1.002 32.787 31.823 -0.063 0.000 0.996 65 V HN 0.752 nan 8.190 nan 0.000 0.426 66 L N 3.279 124.494 121.223 -0.013 0.000 2.313 66 L HA 0.644 4.984 4.340 0.000 0.000 0.268 66 L C 0.147 177.068 176.870 0.085 0.000 1.010 66 L CA -1.029 53.855 54.840 0.073 0.000 0.814 66 L CB 1.764 43.912 42.059 0.148 0.000 1.304 66 L HN 0.728 nan 8.230 nan 0.000 0.441 67 D N 0.267 120.730 120.400 0.105 0.000 2.393 67 D HA 0.170 4.810 4.640 0.000 0.000 0.246 67 D C 0.664 177.033 176.300 0.116 0.000 1.275 67 D CA -0.143 53.911 54.000 0.091 0.000 0.979 67 D CB 0.756 41.603 40.800 0.079 0.000 1.101 67 D HN 0.553 nan 8.370 nan 0.000 0.505 68 A N -0.704 122.173 122.820 0.095 0.000 2.208 68 A HA 0.007 4.327 4.320 0.000 0.000 0.209 68 A C 1.552 179.200 177.584 0.108 0.000 1.161 68 A CA 0.534 52.634 52.037 0.106 0.000 0.782 68 A CB -0.519 18.527 19.000 0.076 0.000 0.816 68 A HN 0.518 nan 8.150 nan 0.000 0.477 69 E N -0.770 119.484 120.200 0.090 0.000 2.216 69 E HA 0.058 4.408 4.350 0.000 0.000 0.192 69 E C 1.076 177.705 176.600 0.047 0.000 0.973 69 E CA 0.578 57.015 56.400 0.061 0.000 0.851 69 E CB -0.200 29.526 29.700 0.043 0.000 0.804 69 E HN 0.330 nan 8.360 nan 0.000 0.477 70 T N 0.214 114.814 114.554 0.078 0.000 2.900 70 T HA 0.100 4.450 4.350 0.000 0.000 0.307 70 T C 0.584 175.206 174.700 -0.130 0.000 1.065 70 T CA -0.049 62.065 62.100 0.024 0.000 1.105 70 T CB 0.388 69.325 68.868 0.116 0.000 0.979 70 T HN -0.089 nan 8.240 nan 0.000 0.544 71 R N 1.974 122.208 120.500 -0.443 0.000 2.566 71 R HA 0.205 4.545 4.340 0.000 0.000 0.388 71 R C 0.124 175.540 176.300 -1.474 0.000 0.989 71 R CA -0.108 55.296 56.100 -1.159 0.000 1.164 71 R CB 0.265 30.172 30.300 -0.654 0.000 1.459 71 R HN 0.858 nan 8.270 nan 0.000 0.553 72 T N -2.896 111.179 114.554 -0.798 0.000 2.864 72 T HA 0.715 5.065 4.350 0.000 0.000 0.299 72 T C -0.969 173.897 174.700 0.276 0.000 1.166 72 T CA -0.728 61.221 62.100 -0.252 0.000 1.007 72 T CB 2.379 71.222 68.868 -0.042 0.000 1.219 72 T HN -0.010 nan 8.240 nan 0.000 0.506 73 F N 0.413 120.522 119.950 0.264 0.000 2.628 73 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 73 F C -1.351 174.515 175.800 0.111 0.000 1.108 73 F CA -0.883 57.261 58.000 0.240 0.000 0.971 73 F CB 1.970 41.161 39.000 0.319 0.000 1.279 73 F HN 0.910 nan 8.300 nan 0.000 0.441 74 K N 3.966 123.835 120.400 -0.885 0.000 2.307 74 K HA 0.367 4.687 4.320 0.000 0.000 0.263 74 K C -1.841 174.121 176.600 -1.063 0.000 0.973 74 K CA -0.516 55.300 56.287 -0.785 0.000 0.846 74 K CB 1.266 33.499 32.500 -0.446 0.000 1.100 74 K HN 0.649 nan 8.250 nan 0.000 0.438 75 D N 3.789 123.799 120.400 -0.651 0.000 2.460 75 D HA 0.316 4.956 4.640 0.000 0.000 0.232 75 D C -0.197 175.939 176.300 -0.273 0.000 1.079 75 D CA -0.421 53.386 54.000 -0.322 0.000 0.864 75 D CB 1.540 42.343 40.800 0.006 0.000 1.048 75 D HN 0.570 nan 8.370 nan 0.000 0.523 76 A N 3.445 126.132 122.820 -0.223 0.000 2.387 76 A HA 0.104 4.424 4.320 0.000 0.000 0.234 76 A C 0.923 178.461 177.584 -0.075 0.000 1.253 76 A CA -0.308 51.637 52.037 -0.153 0.000 0.894 76 A CB 0.062 18.981 19.000 -0.134 0.000 0.963 76 A HN 0.418 nan 8.150 nan 0.000 0.508 77 D N 1.339 121.698 120.400 -0.069 0.000 2.845 77 D HA 0.119 4.759 4.640 0.000 0.000 0.235 77 D C 1.002 177.278 176.300 -0.039 0.000 1.158 77 D CA 0.892 54.868 54.000 -0.040 0.000 0.990 77 D CB -0.197 40.578 40.800 -0.041 0.000 1.094 77 D HN 0.250 nan 8.370 nan 0.000 0.486 78 T N -2.512 112.053 114.554 0.019 0.000 3.231 78 T HA 0.134 4.484 4.350 0.000 0.000 0.292 78 T C 1.193 175.973 174.700 0.134 0.000 1.001 78 T CA -0.583 61.592 62.100 0.125 0.000 0.920 78 T CB -0.151 68.793 68.868 0.127 0.000 1.140 78 T HN -0.056 nan 8.240 nan 0.000 0.525 79 N N 2.514 121.266 118.700 0.088 0.000 2.513 79 N HA -0.094 4.646 4.740 0.000 0.000 0.187 79 N C 2.041 177.602 175.510 0.085 0.000 1.056 79 N CA 1.349 54.442 53.050 0.072 0.000 0.907 79 N CB -0.128 38.390 38.487 0.051 0.000 0.954 79 N HN 0.765 nan 8.380 nan 0.000 0.445 80 S N -0.804 114.972 115.700 0.125 0.000 2.423 80 S HA 0.021 4.491 4.470 0.000 0.000 0.231 80 S C 1.642 176.288 174.600 0.077 0.000 1.014 80 S CA 1.029 59.295 58.200 0.110 0.000 0.965 80 S CB -0.310 62.986 63.200 0.160 0.000 0.785 80 S HN 0.398 nan 8.310 nan 0.000 0.495 81 G N 0.747 109.605 108.800 0.095 0.000 2.162 81 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 81 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 81 G C -0.022 174.885 174.900 0.011 0.000 0.976 81 G CA 0.454 45.588 45.100 0.056 0.000 0.655 81 G HN 0.561 nan 8.290 nan 0.000 0.533 82 L N 0.071 121.272 121.223 -0.037 0.000 2.439 82 L HA 0.428 4.768 4.340 0.000 0.000 0.259 82 L C 0.623 177.300 176.870 -0.321 0.000 1.129 82 L CA -1.134 53.578 54.840 -0.213 0.000 0.803 82 L CB 0.406 42.239 42.059 -0.377 0.000 1.161 82 L HN 0.010 nan 8.230 nan 0.000 0.462 83 N N 0.153 118.669 118.700 -0.307 0.000 2.524 83 N HA 0.357 5.097 4.740 0.000 0.000 0.283 83 N C -1.197 174.042 175.510 -0.453 0.000 1.142 83 N CA -0.048 52.829 53.050 -0.288 0.000 0.984 83 N CB 1.186 39.520 38.487 -0.255 0.000 1.155 83 N HN 0.299 nan 8.380 nan 0.000 0.467 84 Y N -0.499 119.703 120.300 -0.163 0.000 2.576 84 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 84 Y C -0.146 175.539 175.900 -0.357 0.000 1.018 84 Y CA -0.891 57.130 58.100 -0.132 0.000 1.050 84 Y CB 2.045 40.342 38.460 -0.273 0.000 1.280 84 Y HN 0.299 nan 8.280 nan 0.000 0.474 85 W N 1.695 122.901 121.300 -0.157 0.000 2.666 85 W HA 0.487 5.147 4.660 0.000 0.000 0.334 85 W C -1.538 174.699 176.519 -0.470 0.000 1.051 85 W CA -1.049 56.130 57.345 -0.277 0.000 1.224 85 W CB 1.851 31.148 29.460 -0.272 0.000 1.405 85 W HN 0.499 nan 8.180 nan 0.000 0.513 86 Y N 0.768 120.942 120.300 -0.210 0.000 2.545 86 Y HA 0.503 5.053 4.550 0.000 0.000 0.348 86 Y C -0.219 175.513 175.900 -0.280 0.000 1.002 86 Y CA -1.034 57.034 58.100 -0.054 0.000 1.039 86 Y CB 2.368 40.835 38.460 0.011 0.000 1.271 86 Y HN 0.226 nan 8.280 nan 0.000 0.467 87 W N 1.240 122.698 121.300 0.262 0.000 3.127 87 W HA 0.663 5.323 4.660 0.000 0.000 0.330 87 W C -1.754 174.796 176.519 0.052 0.000 1.187 87 W CA -0.953 56.473 57.345 0.135 0.000 1.198 87 W CB 2.146 31.661 29.460 0.092 0.000 1.408 87 W HN 0.130 nan 8.180 nan 0.000 0.529 88 V N 2.187 122.177 119.914 0.126 0.000 2.487 88 V HA 0.202 4.322 4.120 0.000 0.000 0.298 88 V C -0.893 175.154 176.094 -0.080 0.000 1.028 88 V CA -0.509 61.679 62.300 -0.187 0.000 0.860 88 V CB 1.944 33.297 31.823 -0.784 0.000 0.991 88 V HN 0.321 nan 8.190 nan 0.000 0.427 89 D N 3.267 123.660 120.400 -0.012 0.000 2.349 89 D HA 0.428 5.068 4.640 0.000 0.000 0.232 89 D C -0.399 175.884 176.300 -0.029 0.000 1.071 89 D CA -0.040 53.974 54.000 0.023 0.000 0.832 89 D CB 1.981 42.860 40.800 0.131 0.000 1.086 89 D HN 0.233 nan 8.370 nan 0.000 0.504 90 V N 3.501 123.403 119.914 -0.019 0.000 2.385 90 V HA 0.217 4.337 4.120 0.000 0.000 0.269 90 V C 0.123 176.237 176.094 0.033 0.000 1.043 90 V CA -0.575 61.737 62.300 0.020 0.000 0.906 90 V CB 1.351 33.213 31.823 0.065 0.000 0.995 90 V HN 0.263 nan 8.190 nan 0.000 0.467 91 V N 5.534 125.470 119.914 0.037 0.000 2.370 91 V HA 0.410 4.530 4.120 0.000 0.000 0.279 91 V C 0.587 176.703 176.094 0.036 0.000 1.029 91 V CA -0.301 62.019 62.300 0.032 0.000 0.870 91 V CB 1.692 33.532 31.823 0.029 0.000 0.984 91 V HN 0.995 nan 8.190 nan 0.000 0.451 92 S N 3.078 118.796 115.700 0.031 0.000 2.655 92 S HA 0.296 4.766 4.470 0.000 0.000 0.265 92 S C 0.814 175.429 174.600 0.025 0.000 1.240 92 S CA -0.464 57.754 58.200 0.031 0.000 0.986 92 S CB 0.939 64.155 63.200 0.027 0.000 0.985 92 S HN 0.710 nan 8.310 nan 0.000 0.562 93 E N 0.377 120.591 120.200 0.024 0.000 2.268 93 E HA -0.079 4.271 4.350 0.000 0.000 0.195 93 E C 0.044 176.653 176.600 0.015 0.000 0.995 93 E CA 0.973 57.385 56.400 0.019 0.000 0.836 93 E CB -0.331 29.380 29.700 0.019 0.000 0.763 93 E HN 0.646 nan 8.360 nan 0.000 0.491 94 N N 0.824 119.532 118.700 0.014 0.000 2.761 94 N HA 0.067 4.807 4.740 0.000 0.000 0.317 94 N C -0.956 174.559 175.510 0.008 0.000 1.546 94 N CA -0.081 52.975 53.050 0.010 0.000 1.015 94 N CB 0.810 39.303 38.487 0.010 0.000 1.343 94 N HN -0.072 nan 8.380 nan 0.000 0.504 95 Q N -1.583 118.222 119.800 0.009 0.000 2.439 95 Q HA -0.245 4.095 4.340 0.000 0.000 0.247 95 Q C -0.223 175.780 176.000 0.004 0.000 0.899 95 Q CA 1.111 56.917 55.803 0.005 0.000 1.201 95 Q CB -2.031 26.707 28.738 0.001 0.000 1.608 95 Q HN 0.565 nan 8.270 nan 0.000 0.563 96 A N 0.712 123.537 122.820 0.008 0.000 2.409 96 A HA 0.408 4.728 4.320 0.000 0.000 0.262 96 A C 0.096 177.685 177.584 0.008 0.000 1.113 96 A CA -0.060 51.981 52.037 0.008 0.000 0.790 96 A CB 0.623 19.631 19.000 0.013 0.000 1.046 96 A HN 0.252 nan 8.150 nan 0.000 0.496 97 Q N 2.858 122.658 119.800 -0.000 0.000 2.506 97 Q HA 0.444 4.784 4.340 0.000 0.000 0.242 97 Q C -1.476 174.522 176.000 -0.002 0.000 1.060 97 Q CA -0.385 55.415 55.803 -0.005 0.000 0.826 97 Q CB 0.830 29.552 28.738 -0.027 0.000 1.169 97 Q HN 0.528 nan 8.270 nan 0.000 0.521 98 V N 4.793 124.715 119.914 0.012 0.000 2.267 98 V HA 0.154 4.274 4.120 0.000 0.000 0.254 98 V C 0.140 176.248 176.094 0.024 0.000 1.144 98 V CA -0.444 61.869 62.300 0.023 0.000 0.992 98 V CB 0.575 32.420 31.823 0.038 0.000 1.199 98 V HN 0.469 nan 8.190 nan 0.000 0.493 99 V N 4.685 124.612 119.914 0.021 0.000 2.555 99 V HA 0.249 4.370 4.120 0.000 0.000 0.286 99 V C 0.995 177.145 176.094 0.094 0.000 1.044 99 V CA 0.019 62.345 62.300 0.044 0.000 1.026 99 V CB 1.425 33.253 31.823 0.009 0.000 0.981 99 V HN 0.956 nan 8.190 nan 0.000 0.480 100 S N 4.201 119.974 115.700 0.123 0.000 2.634 100 S HA 0.251 4.721 4.470 0.000 0.000 0.261 100 S C 0.107 174.813 174.600 0.178 0.000 1.271 100 S CA -0.597 57.677 58.200 0.124 0.000 0.985 100 S CB 0.261 63.510 63.200 0.081 0.000 0.968 100 S HN 0.938 nan 8.310 nan 0.000 0.568 101 N N 0.385 119.152 118.700 0.112 0.000 2.415 101 N HA 0.456 5.196 4.740 0.000 0.000 0.248 101 N C -0.358 175.136 175.510 -0.026 0.000 1.271 101 N CA -0.448 52.653 53.050 0.085 0.000 0.913 101 N CB 0.372 38.892 38.487 0.054 0.000 1.129 101 N HN 0.882 nan 8.380 nan 0.000 0.444 102 A N 0.450 123.188 122.820 -0.137 0.000 2.340 102 A HA 0.538 4.858 4.320 0.000 0.000 0.268 102 A C 0.161 177.592 177.584 -0.254 0.000 1.100 102 A CA -0.629 51.074 52.037 -0.557 0.000 0.803 102 A CB 0.144 18.751 19.000 -0.655 0.000 1.043 102 A HN 0.795 nan 8.150 nan 0.000 0.488 103 V N -0.839 118.914 119.914 -0.269 0.000 3.001 103 V HA 0.964 5.084 4.120 0.000 0.000 0.314 103 V C -0.272 175.677 176.094 -0.241 0.000 1.099 103 V CA -0.088 62.124 62.300 -0.147 0.000 0.989 103 V CB 1.464 33.252 31.823 -0.058 0.000 1.040 103 V HN 1.211 nan 8.190 nan 0.000 0.434 104 T N 0.211 114.571 114.554 -0.324 0.000 2.843 104 T HA 0.524 4.874 4.350 0.000 0.000 0.302 104 T C 0.709 175.193 174.700 -0.360 0.000 1.232 104 T CA 0.393 62.127 62.100 -0.611 0.000 1.009 104 T CB 1.885 69.847 68.868 -1.510 0.000 1.254 104 T HN 1.328 nan 8.240 nan 0.000 0.504 105 T N 0.168 114.516 114.554 -0.345 0.000 3.065 105 T HA 0.467 4.817 4.350 0.000 0.000 0.252 105 T C 0.998 175.571 174.700 -0.211 0.000 1.099 105 T CA 0.350 62.343 62.100 -0.179 0.000 1.063 105 T CB -0.178 68.651 68.868 -0.066 0.000 0.948 105 T HN 0.832 nan 8.240 nan 0.000 0.506 106 A N 3.181 125.784 122.820 -0.362 0.000 2.477 106 A HA 0.533 4.853 4.320 0.000 0.000 0.246 106 A C -1.532 175.981 177.584 -0.117 0.000 1.078 106 A CA -1.091 50.807 52.037 -0.232 0.000 0.770 106 A CB -0.474 18.364 19.000 -0.270 0.000 1.011 106 A HN 0.345 nan 8.150 nan 0.000 0.494 120 E N -0.156 120.083 120.200 0.064 0.000 2.285 120 E HA 0.129 4.479 4.350 0.000 0.000 0.194 120 E C -0.133 176.620 176.600 0.255 0.000 0.997 120 E CA 0.800 57.283 56.400 0.137 0.000 0.845 120 E CB -0.187 29.568 29.700 0.092 0.000 0.782 120 E HN 0.506 nan 8.360 nan 0.000 0.491 121 c N 3.344 122.064 118.600 0.200 0.000 2.345 121 c HA 0.269 4.839 4.570 0.000 0.000 0.349 121 c C 0.245 174.385 174.090 0.083 0.000 1.130 121 c CA -0.746 55.714 56.329 0.217 0.000 1.574 121 c CB -1.783 40.818 42.510 0.152 0.000 2.108 121 c HN 0.256 nan 8.230 nan 0.000 0.516 122 K N 1.994 122.418 120.400 0.040 0.000 2.532 122 K HA 0.621 4.941 4.320 0.000 0.000 0.265 122 K C -3.406 173.160 176.600 -0.057 0.000 0.948 122 K CA -1.828 54.453 56.287 -0.010 0.000 0.842 122 K CB 1.022 33.521 32.500 -0.001 0.000 1.392 122 K HN -0.036 nan 8.250 nan 0.000 0.436 123 P HA -0.009 nan 4.420 nan 0.000 0.264 123 P C 0.576 177.820 177.300 -0.094 0.000 1.183 123 P CA 1.559 64.611 63.100 -0.081 0.000 0.763 123 P CB 0.470 32.132 31.700 -0.063 0.000 0.807 124 G N 1.538 110.264 108.800 -0.124 0.000 2.195 124 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 124 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 124 G C 0.439 175.241 174.900 -0.164 0.000 0.984 124 G CA -0.033 44.991 45.100 -0.126 0.000 0.633 124 G HN 0.856 nan 8.290 nan 0.000 0.525 125 A N 0.170 122.852 122.820 -0.230 0.000 2.425 125 A HA 0.645 4.965 4.320 0.000 0.000 0.249 125 A C 0.525 177.810 177.584 -0.497 0.000 1.084 125 A CA 1.308 53.140 52.037 -0.341 0.000 0.781 125 A CB 0.446 19.185 19.000 -0.435 0.000 1.019 125 A HN 0.753 nan 8.150 nan 0.000 0.490 126 T N 2.748 117.081 114.554 -0.369 0.000 2.786 126 T HA 0.534 4.884 4.350 0.000 0.000 0.283 126 T C -0.763 173.851 174.700 -0.143 0.000 0.992 126 T CA 0.133 62.070 62.100 -0.272 0.000 0.954 126 T CB 0.130 68.941 68.868 -0.095 0.000 0.934 126 T HN 0.386 nan 8.240 nan 0.000 0.440 127 F N 2.142 122.094 119.950 0.002 0.000 2.427 127 F HA 0.532 5.059 4.527 -0.000 0.000 0.346 127 F C 0.689 176.492 175.800 0.004 0.000 1.120 127 F CA -1.031 56.969 58.000 0.001 0.000 1.033 127 F CB 1.535 40.534 39.000 -0.002 0.000 1.126 127 F HN 0.424 nan 8.300 nan 0.000 0.462 128 E N 3.184 123.502 120.200 0.197 0.000 2.256 128 E HA 0.265 4.615 4.350 0.000 0.000 0.268 128 E C -0.724 175.920 176.600 0.073 0.000 0.877 128 E CA -0.650 55.815 56.400 0.107 0.000 0.757 128 E CB 0.850 30.594 29.700 0.074 0.000 1.183 128 E HN 0.640 nan 8.360 nan 0.000 0.418 129 N N 2.687 121.419 118.700 0.053 0.000 2.740 129 N HA -0.234 4.506 4.740 0.000 0.000 0.248 129 N C -1.084 174.436 175.510 0.017 0.000 1.062 129 N CA 1.666 54.734 53.050 0.031 0.000 0.704 129 N CB -1.337 37.165 38.487 0.025 0.000 0.968 129 N HN 0.765 nan 8.380 nan 0.000 0.547 130 R N -3.705 116.803 120.500 0.013 0.000 2.741 130 R HA 0.616 4.956 4.340 0.000 0.000 0.274 130 R C -1.457 174.815 176.300 -0.047 0.000 1.029 130 R CA -0.938 55.148 56.100 -0.024 0.000 0.880 130 R CB 0.593 30.866 30.300 -0.045 0.000 1.264 130 R HN -0.131 nan 8.270 nan 0.000 0.465 131 T N 1.111 115.616 114.554 -0.081 0.000 2.779 131 T HA 0.512 4.862 4.350 0.000 0.000 0.280 131 T C -0.989 173.601 174.700 -0.184 0.000 0.987 131 T CA -0.618 61.423 62.100 -0.099 0.000 0.966 131 T CB 1.580 70.412 68.868 -0.059 0.000 0.933 131 T HN 0.310 nan 8.240 nan 0.000 0.442 132 V N 3.448 123.204 119.914 -0.262 0.000 2.444 132 V HA 0.384 4.504 4.120 0.000 0.000 0.294 132 V C -0.405 175.567 176.094 -0.204 0.000 1.022 132 V CA -0.902 61.174 62.300 -0.373 0.000 0.850 132 V CB 1.822 33.097 31.823 -0.914 0.000 0.992 132 V HN 0.807 nan 8.190 nan 0.000 0.426 133 D N 3.200 123.515 120.400 -0.141 0.000 2.359 133 D HA 0.224 4.864 4.640 0.000 0.000 0.230 133 D C 0.623 176.886 176.300 -0.061 0.000 1.118 133 D CA -0.289 53.667 54.000 -0.073 0.000 0.844 133 D CB 1.648 42.421 40.800 -0.046 0.000 1.059 133 D HN 0.588 nan 8.370 nan 0.000 0.493 134 c N 2.637 121.215 118.600 -0.037 0.000 2.576 134 c HA 0.246 4.816 4.570 0.000 0.000 0.267 134 c C 1.809 175.893 174.090 -0.009 0.000 1.364 134 c CA 0.254 56.574 56.329 -0.015 0.000 1.723 134 c CB -1.251 41.261 42.510 0.004 0.000 1.778 134 c HN 0.905 nan 8.230 nan 0.000 0.572 135 G N 0.436 109.232 108.800 -0.007 0.000 2.233 135 G HA2 -0.025 3.935 3.960 0.000 0.000 0.270 135 G HA3 -0.025 3.935 3.960 0.000 0.000 0.270 135 G C 0.973 175.877 174.900 0.006 0.000 1.011 135 G CA 0.663 45.764 45.100 0.003 0.000 0.762 135 G HN 1.537 nan 8.290 nan 0.000 0.511 136 G N -2.727 106.074 108.800 0.000 0.000 2.143 136 G HA2 0.047 4.007 3.960 0.000 0.000 0.249 136 G HA3 0.047 4.007 3.960 0.000 0.000 0.249 136 G C 1.075 175.968 174.900 -0.012 0.000 0.981 136 G CA 1.289 46.388 45.100 -0.002 0.000 0.665 136 G HN 2.298 nan 8.290 nan 0.000 0.528 137 V N -1.829 118.077 119.914 -0.013 0.000 3.185 137 V HA 0.791 4.911 4.120 0.000 0.000 0.305 137 V C 0.609 176.684 176.094 -0.031 0.000 1.090 137 V CA 0.375 62.666 62.300 -0.016 0.000 1.107 137 V CB 1.253 33.072 31.823 -0.008 0.000 1.061 137 V HN 0.390 nan 8.190 nan 0.000 0.480 138 T N 4.744 119.280 114.554 -0.031 0.000 2.824 138 T HA 0.740 5.090 4.350 0.000 0.000 0.280 138 T C -0.094 174.580 174.700 -0.043 0.000 0.995 138 T CA -0.071 62.003 62.100 -0.044 0.000 1.009 138 T CB 1.026 69.872 68.868 -0.037 0.000 0.955 138 T HN 0.967 nan 8.240 nan 0.000 0.452 139 I N -0.956 119.579 120.570 -0.059 0.000 3.042 139 I HA 1.017 5.187 4.170 0.000 0.000 0.310 139 I C -0.228 175.850 176.117 -0.064 0.000 1.117 139 I CA -1.071 60.197 61.300 -0.054 0.000 1.003 139 I CB 2.435 40.403 38.000 -0.053 0.000 1.228 139 I HN 0.824 nan 8.210 nan 0.000 0.443 140 G N 1.119 109.883 108.800 -0.059 0.000 2.361 140 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 140 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 140 G C -0.664 174.199 174.900 -0.061 0.000 1.544 140 G CA 0.076 45.138 45.100 -0.064 0.000 0.860 140 G HN 1.013 nan 8.290 nan 0.000 0.610 141 T N -2.539 111.977 114.554 -0.063 0.000 3.463 141 T HA 0.747 5.097 4.350 0.000 0.000 0.203 141 T C 1.078 175.740 174.700 -0.064 0.000 0.955 141 T CA 1.334 63.401 62.100 -0.055 0.000 1.230 141 T CB 0.247 69.087 68.868 -0.048 0.000 1.392 141 T HN 2.069 nan 8.240 nan 0.000 0.361 142 S N -1.059 114.605 115.700 -0.060 0.000 2.688 142 S HA 0.657 5.127 4.470 0.000 0.000 0.275 142 S C -1.309 173.260 174.600 -0.051 0.000 1.175 142 S CA -0.576 57.586 58.200 -0.063 0.000 0.818 142 S CB 1.646 64.829 63.200 -0.029 0.000 1.157 142 S HN 1.150 nan 8.310 nan 0.000 0.482 143 c N 2.715 121.302 118.600 -0.021 0.000 2.993 143 c HA 0.463 5.033 4.570 0.000 0.000 0.298 143 c C -2.865 171.293 174.090 0.114 0.000 0.906 143 c CA -0.782 55.570 56.329 0.039 0.000 1.090 143 c CB -0.571 41.962 42.510 0.039 0.000 1.656 143 c HN 0.825 nan 8.230 nan 0.000 0.648 144 P HA 0.179 nan 4.420 nan 0.000 0.274 144 P C -0.364 176.975 177.300 0.065 0.000 1.237 144 P CA 0.314 63.459 63.100 0.075 0.000 0.793 144 P CB 0.825 32.550 31.700 0.042 0.000 0.977 145 N N 1.021 119.752 118.700 0.053 0.000 3.250 145 N HA 0.106 4.846 4.740 0.000 0.000 0.307 145 N C -0.559 174.962 175.510 0.017 0.000 1.355 145 N CA -0.350 52.717 53.050 0.028 0.000 1.192 145 N CB -0.002 38.493 38.487 0.014 0.000 1.478 145 N HN 0.513 nan 8.380 nan 0.000 0.543 146 D N -2.585 117.826 120.400 0.018 0.000 2.759 146 D HA 0.094 4.734 4.640 0.000 0.000 0.321 146 D C 0.220 176.525 176.300 0.008 0.000 1.267 146 D CA -0.714 53.292 54.000 0.010 0.000 0.933 146 D CB 0.211 41.017 40.800 0.011 0.000 1.431 146 D HN -0.076 nan 8.370 nan 0.000 0.504 147 S N -1.755 113.947 115.700 0.004 0.000 2.634 147 S HA 0.152 4.622 4.470 0.000 0.000 0.221 147 S C -0.377 174.224 174.600 0.002 0.000 0.952 147 S CA -0.523 57.678 58.200 0.002 0.000 0.930 147 S CB -0.854 62.345 63.200 -0.001 0.000 0.780 147 S HN 0.386 nan 8.310 nan 0.000 0.498 148 D N 3.369 123.771 120.400 0.004 0.000 2.472 148 D HA 0.089 4.729 4.640 0.000 0.000 0.248 148 D C 0.047 176.348 176.300 0.001 0.000 1.174 148 D CA 0.476 54.477 54.000 0.001 0.000 0.883 148 D CB 0.456 41.258 40.800 0.002 0.000 1.149 148 D HN 0.357 nan 8.370 nan 0.000 0.488 149 K N 3.006 123.405 120.400 -0.001 0.000 2.447 149 K HA -0.037 4.283 4.320 0.000 0.000 0.281 149 K C -0.191 176.406 176.600 -0.005 0.000 1.031 149 K CA -0.378 55.908 56.287 -0.001 0.000 1.019 149 K CB 0.410 32.910 32.500 -0.001 0.000 0.918 149 K HN 0.277 nan 8.250 nan 0.000 0.476 150 Q N 3.361 123.160 119.800 -0.003 0.000 2.293 150 Q HA 0.184 4.524 4.340 0.000 0.000 0.251 150 Q C -0.634 175.349 176.000 -0.028 0.000 0.930 150 Q CA 0.062 55.859 55.803 -0.011 0.000 0.893 150 Q CB 1.447 30.184 28.738 -0.001 0.000 1.215 150 Q HN 0.512 nan 8.270 nan 0.000 0.425 151 K N 2.553 122.922 120.400 -0.053 0.000 2.156 151 K HA 0.495 4.815 4.320 0.000 0.000 0.250 151 K C -2.287 174.219 176.600 -0.157 0.000 0.955 151 K CA -1.849 54.378 56.287 -0.100 0.000 0.855 151 K CB 1.039 33.488 32.500 -0.086 0.000 1.101 151 K HN 0.361 nan 8.250 nan 0.000 0.434 152 P HA 0.022 nan 4.420 nan 0.000 0.271 152 P C 0.166 177.348 177.300 -0.197 0.000 1.218 152 P CA 0.010 62.902 63.100 -0.346 0.000 0.780 152 P CB 0.755 32.008 31.700 -0.745 0.000 0.901 153 L N 1.394 122.540 121.223 -0.129 0.000 2.131 153 L HA 0.099 4.439 4.340 0.000 0.000 0.206 153 L C 1.025 177.806 176.870 -0.148 0.000 1.087 153 L CA 1.060 55.834 54.840 -0.109 0.000 0.767 153 L CB -0.104 41.913 42.059 -0.071 0.000 0.917 153 L HN 0.317 nan 8.230 nan 0.000 0.441 154 I N -0.048 120.432 120.570 -0.151 0.000 2.619 154 I HA 0.346 4.516 4.170 0.000 0.000 0.292 154 I C -0.584 175.437 176.117 -0.160 0.000 1.100 154 I CA -0.441 60.731 61.300 -0.213 0.000 1.043 154 I CB 2.534 40.430 38.000 -0.173 0.000 1.239 154 I HN -0.126 nan 8.210 nan 0.000 0.420 155 I N 6.126 126.576 120.570 -0.200 0.000 2.389 155 I HA 0.425 4.595 4.170 0.000 0.000 0.288 155 I C -0.626 175.453 176.117 -0.065 0.000 0.999 155 I CA -0.545 60.708 61.300 -0.079 0.000 1.129 155 I CB 1.885 39.845 38.000 -0.067 0.000 1.288 155 I HN 0.225 nan 8.210 nan 0.000 0.444 156 L N 6.854 128.093 121.223 0.027 0.000 2.329 156 L HA 0.561 4.901 4.340 0.000 0.000 0.279 156 L C -0.425 176.481 176.870 0.061 0.000 1.014 156 L CA -0.758 54.124 54.840 0.070 0.000 0.814 156 L CB 1.519 43.635 42.059 0.095 0.000 1.257 156 L HN 0.479 nan 8.230 nan 0.000 0.424 157 K N 2.954 123.395 120.400 0.068 0.000 2.656 157 K HA 0.176 4.496 4.320 0.000 0.000 0.241 157 K C -0.348 176.282 176.600 0.051 0.000 0.967 157 K CA -0.479 55.838 56.287 0.049 0.000 0.946 157 K CB 1.237 33.762 32.500 0.042 0.000 1.164 157 K HN 0.689 nan 8.250 nan 0.000 0.459 158 N N 2.047 120.770 118.700 0.039 0.000 2.725 158 N HA -0.267 4.473 4.740 0.000 0.000 0.251 158 N C -1.331 174.204 175.510 0.042 0.000 1.031 158 N CA 0.484 53.554 53.050 0.033 0.000 0.720 158 N CB -0.248 38.255 38.487 0.026 0.000 0.930 158 N HN 0.638 nan 8.380 nan 0.000 0.543 159 A N -0.087 122.767 122.820 0.057 0.000 2.532 159 A HA 0.800 5.120 4.320 0.000 0.000 0.290 159 A C -0.498 177.125 177.584 0.064 0.000 1.143 159 A CA -0.336 51.743 52.037 0.070 0.000 0.728 159 A CB 2.023 21.105 19.000 0.136 0.000 1.317 159 A HN 0.201 nan 8.150 nan 0.000 0.414 160 T N 0.309 114.892 114.554 0.048 0.000 2.861 160 T HA 0.582 4.932 4.350 0.000 0.000 0.287 160 T C -1.350 173.371 174.700 0.034 0.000 1.003 160 T CA -0.368 61.752 62.100 0.034 0.000 0.977 160 T CB 1.438 70.308 68.868 0.003 0.000 0.996 160 T HN 1.158 nan 8.240 nan 0.000 0.448 161 V N 4.281 124.229 119.914 0.057 0.000 2.656 161 V HA 0.853 4.973 4.120 0.000 0.000 0.307 161 V C -1.332 174.769 176.094 0.011 0.000 1.051 161 V CA -0.704 61.631 62.300 0.059 0.000 0.893 161 V CB 1.567 33.494 31.823 0.172 0.000 0.999 161 V HN 0.955 nan 8.190 nan 0.000 0.426 162 K N 3.274 123.666 120.400 -0.012 0.000 2.508 162 K HA 0.599 4.919 4.320 0.000 0.000 0.260 162 K C -0.436 176.151 176.600 -0.022 0.000 0.949 162 K CA -0.730 55.546 56.287 -0.018 0.000 0.834 162 K CB 1.531 34.024 32.500 -0.011 0.000 1.365 162 K HN 0.675 nan 8.250 nan 0.000 0.437 163 N N 0.146 118.833 118.700 -0.022 0.000 2.648 163 N HA -0.217 4.523 4.740 0.000 0.000 0.265 163 N C -1.603 173.884 175.510 -0.039 0.000 1.100 163 N CA 0.410 53.451 53.050 -0.015 0.000 0.715 163 N CB -0.883 37.609 38.487 0.009 0.000 0.881 163 N HN 0.512 nan 8.380 nan 0.000 0.548 164 L N 0.107 121.279 121.223 -0.085 0.000 2.431 164 L HA 0.573 4.913 4.340 0.000 0.000 0.266 164 L C -0.575 176.187 176.870 -0.180 0.000 0.978 164 L CA -0.707 54.064 54.840 -0.115 0.000 0.822 164 L CB 1.899 43.883 42.059 -0.125 0.000 1.310 164 L HN 0.263 nan 8.230 nan 0.000 0.409 165 R N 4.754 125.168 120.500 -0.145 0.000 2.445 165 R HA 0.674 5.014 4.340 0.000 0.000 0.308 165 R C -1.424 174.775 176.300 -0.169 0.000 0.961 165 R CA -0.627 55.381 56.100 -0.153 0.000 0.862 165 R CB 1.151 31.405 30.300 -0.076 0.000 1.144 165 R HN 0.759 nan 8.270 nan 0.000 0.447 166 I N 3.722 124.164 120.570 -0.213 0.000 2.339 166 I HA 0.139 4.309 4.170 0.000 0.000 0.290 166 I C 0.532 176.614 176.117 -0.058 0.000 0.994 166 I CA -0.584 60.621 61.300 -0.158 0.000 1.191 166 I CB 1.877 39.736 38.000 -0.236 0.000 1.343 166 I HN 0.719 nan 8.210 nan 0.000 0.458 167 S N 4.740 120.407 115.700 -0.056 0.000 2.566 167 S HA 0.156 4.626 4.470 0.000 0.000 0.280 167 S C 1.269 175.839 174.600 -0.050 0.000 1.343 167 S CA -0.045 58.125 58.200 -0.051 0.000 1.036 167 S CB 1.466 64.621 63.200 -0.074 0.000 0.866 167 S HN 0.753 nan 8.310 nan 0.000 0.526 168 A N 2.335 125.130 122.820 -0.042 0.000 1.972 168 A HA -0.012 4.308 4.320 0.000 0.000 0.219 168 A C 2.295 179.684 177.584 -0.325 0.000 1.169 168 A CA 1.605 53.628 52.037 -0.023 0.000 0.635 168 A CB -1.187 17.866 19.000 0.089 0.000 0.810 168 A HN 1.466 nan 8.150 nan 0.000 0.446 169 S N -1.966 113.404 115.700 -0.550 0.000 2.577 169 S HA 0.400 4.870 4.470 0.000 0.000 0.219 169 S C 0.937 175.212 174.600 -0.541 0.000 0.962 169 S CA 0.473 58.001 58.200 -1.119 0.000 0.921 169 S CB 0.177 62.893 63.200 -0.808 0.000 0.789 169 S HN 0.817 nan 8.310 nan 0.000 0.497 170 G N -0.018 108.613 108.800 -0.282 0.000 4.867 170 G HA2 0.487 4.447 3.960 0.000 0.000 0.258 170 G HA3 0.487 4.447 3.960 0.000 0.000 0.258 170 G C 0.742 175.600 174.900 -0.071 0.000 0.999 170 G CA 0.004 45.014 45.100 -0.151 0.000 0.797 170 G HN 0.417 nan 8.290 nan 0.000 0.505 171 G N 0.390 109.170 108.800 -0.034 0.000 2.509 171 G HA2 0.294 4.254 3.960 0.000 0.000 0.218 171 G HA3 0.294 4.254 3.960 0.000 0.000 0.218 171 G C 1.529 176.461 174.900 0.054 0.000 1.124 171 G CA 1.310 46.445 45.100 0.058 0.000 0.776 171 G HN 1.405 nan 8.290 nan 0.000 0.547 172 A N 0.725 123.554 122.820 0.014 0.000 5.328 172 A HA -0.364 3.956 4.320 0.000 0.000 0.346 172 A C 1.262 178.861 177.584 0.024 0.000 1.675 172 A CA 2.031 54.071 52.037 0.006 0.000 0.717 172 A CB -1.335 17.651 19.000 -0.022 0.000 1.467 172 A HN 0.428 nan 8.150 nan 0.000 0.409 173 D N 0.210 120.609 120.400 -0.000 0.000 2.615 173 D HA 0.452 5.092 4.640 0.000 0.000 0.236 173 D C 1.038 177.367 176.300 0.049 0.000 1.233 173 D CA 2.008 56.018 54.000 0.016 0.000 0.829 173 D CB -0.671 40.115 40.800 -0.023 0.000 1.024 173 D HN 1.621 nan 8.370 nan 0.000 0.490 174 G N 0.605 109.471 108.800 0.110 0.000 2.582 174 G HA2 -0.300 3.660 3.960 0.000 0.000 0.288 174 G HA3 -0.300 3.660 3.960 0.000 0.000 0.288 174 G C 0.047 175.042 174.900 0.159 0.000 1.247 174 G CA 0.220 45.460 45.100 0.235 0.000 0.972 174 G HN 0.343 nan 8.290 nan 0.000 0.557 175 I N 0.959 121.682 120.570 0.255 0.000 2.406 175 I HA 0.375 4.545 4.170 0.000 0.000 0.290 175 I C 0.147 176.414 176.117 0.251 0.000 0.999 175 I CA -0.519 60.892 61.300 0.184 0.000 1.124 175 I CB 1.646 39.773 38.000 0.212 0.000 1.289 175 I HN 0.468 nan 8.210 nan 0.000 0.441 176 H N 4.254 123.342 119.070 0.029 0.000 2.467 176 H HA 0.281 4.837 4.556 -0.000 0.000 0.331 176 H C -0.797 174.534 175.328 0.005 0.000 1.120 176 H CA -0.671 55.384 56.048 0.010 0.000 1.270 176 H CB 2.296 32.053 29.762 -0.007 0.000 1.466 176 H HN 0.550 nan 8.280 nan 0.000 0.504 177 c N 4.703 123.346 118.600 0.071 0.000 2.258 177 c HA 0.173 4.743 4.570 0.000 0.000 0.321 177 c C 0.518 174.603 174.090 -0.008 0.000 1.168 177 c CA -0.657 55.689 56.329 0.029 0.000 1.531 177 c CB -1.062 41.445 42.510 -0.006 0.000 2.095 177 c HN 0.798 nan 8.230 nan 0.000 0.449 178 D N 2.425 122.837 120.400 0.021 0.000 2.349 178 D HA 0.160 4.800 4.640 0.000 0.000 0.214 178 D C 0.493 176.794 176.300 0.002 0.000 1.063 178 D CA 0.832 54.834 54.000 0.003 0.000 0.847 178 D CB 0.512 41.335 40.800 0.039 0.000 0.933 178 D HN 0.786 nan 8.370 nan 0.000 0.513 179 S N -1.979 113.725 115.700 0.007 0.000 2.608 179 S HA 0.526 4.996 4.470 0.000 0.000 0.285 179 S C 0.329 174.936 174.600 0.013 0.000 1.108 179 S CA -0.387 57.818 58.200 0.009 0.000 0.858 179 S CB 1.278 64.486 63.200 0.014 0.000 1.077 179 S HN 0.322 nan 8.310 nan 0.000 0.450 180 G N 2.498 111.305 108.800 0.012 0.000 2.601 180 G HA2 -0.178 3.782 3.960 0.000 0.000 0.261 180 G HA3 -0.178 3.782 3.960 0.000 0.000 0.261 180 G C -0.916 173.990 174.900 0.010 0.000 1.289 180 G CA -0.001 45.108 45.100 0.014 0.000 0.920 180 G HN 1.171 nan 8.290 nan 0.000 0.571 181 N N 0.148 118.854 118.700 0.011 0.000 2.426 181 N HA 0.535 5.275 4.740 0.000 0.000 0.275 181 N C -0.360 175.156 175.510 0.011 0.000 1.019 181 N CA 0.066 53.120 53.050 0.007 0.000 0.941 181 N CB 1.103 39.593 38.487 0.005 0.000 1.123 181 N HN 0.769 nan 8.380 nan 0.000 0.486 182 c N 0.776 119.381 118.600 0.007 0.000 2.561 182 c HA 0.672 5.242 4.570 0.000 0.000 0.319 182 c C 0.345 174.441 174.090 0.009 0.000 1.198 182 c CA -0.651 55.689 56.329 0.018 0.000 1.665 182 c CB 1.606 44.132 42.510 0.027 0.000 2.258 182 c HN 0.552 nan 8.230 nan 0.000 0.493 183 T N 2.459 117.023 114.554 0.016 0.000 2.848 183 T HA 0.581 4.931 4.350 0.000 0.000 0.285 183 T C -0.660 174.050 174.700 0.016 0.000 0.995 183 T CA -0.119 61.983 62.100 0.004 0.000 0.970 183 T CB 0.722 69.589 68.868 -0.003 0.000 0.976 183 T HN 0.481 nan 8.240 nan 0.000 0.441 184 I N 3.009 123.583 120.570 0.007 0.000 2.405 184 I HA 0.345 4.515 4.170 0.000 0.000 0.280 184 I C 0.113 176.228 176.117 -0.004 0.000 1.027 184 I CA -0.485 60.830 61.300 0.025 0.000 1.161 184 I CB 1.181 39.228 38.000 0.078 0.000 1.300 184 I HN 0.542 nan 8.210 nan 0.000 0.463 185 E N 6.392 126.586 120.200 -0.011 0.000 2.145 185 E HA 0.219 4.569 4.350 0.000 0.000 0.270 185 E C -0.201 176.385 176.600 -0.023 0.000 0.906 185 E CA -0.598 55.789 56.400 -0.021 0.000 0.761 185 E CB 0.816 30.506 29.700 -0.017 0.000 1.116 185 E HN 0.528 nan 8.360 nan 0.000 0.408 186 N N 2.784 121.473 118.700 -0.019 0.000 2.696 186 N HA -0.159 4.581 4.740 0.000 0.000 0.256 186 N C -1.921 173.567 175.510 -0.036 0.000 1.031 186 N CA 0.608 53.651 53.050 -0.011 0.000 0.730 186 N CB -0.835 37.648 38.487 -0.007 0.000 0.894 186 N HN 0.203 nan 8.380 nan 0.000 0.544 187 V N 2.227 122.103 119.914 -0.064 0.000 2.547 187 V HA 0.561 4.681 4.120 0.000 0.000 0.299 187 V C 0.853 176.807 176.094 -0.232 0.000 1.040 187 V CA -0.647 61.470 62.300 -0.305 0.000 0.913 187 V CB 1.787 33.216 31.823 -0.657 0.000 0.992 187 V HN 0.236 nan 8.190 nan 0.000 0.449 188 I N 3.573 123.976 120.570 -0.279 0.000 2.389 188 I HA 0.348 4.518 4.170 0.000 0.000 0.288 188 I C -0.798 175.273 176.117 -0.077 0.000 0.999 188 I CA -0.326 60.963 61.300 -0.019 0.000 1.129 188 I CB 1.506 39.516 38.000 0.016 0.000 1.288 188 I HN 0.509 nan 8.210 nan 0.000 0.444 189 W N 6.118 127.476 121.300 0.096 0.000 2.291 189 W HA 0.280 4.940 4.660 -0.000 0.000 0.312 189 W C 0.864 177.440 176.519 0.095 0.000 1.061 189 W CA -0.592 56.808 57.345 0.091 0.000 1.296 189 W CB 1.469 31.001 29.460 0.120 0.000 1.223 189 W HN 0.611 nan 8.180 nan 0.000 0.421 190 E N 1.127 121.463 120.200 0.227 0.000 2.204 190 E HA -0.144 4.206 4.350 0.000 0.000 0.194 190 E C 0.085 176.837 176.600 0.254 0.000 0.989 190 E CA 1.450 57.953 56.400 0.171 0.000 0.824 190 E CB 0.406 30.155 29.700 0.082 0.000 0.756 190 E HN 0.291 nan 8.360 nan 0.000 0.477 191 D N -0.459 120.098 120.400 0.261 0.000 2.300 191 D HA 0.123 4.763 4.640 0.000 0.000 0.218 191 D C -0.677 175.738 176.300 0.193 0.000 1.326 191 D CA -0.263 53.884 54.000 0.244 0.000 0.942 191 D CB 0.251 41.215 40.800 0.273 0.000 1.495 191 D HN -0.130 nan 8.370 nan 0.000 0.545 192 I N 2.551 123.208 120.570 0.147 0.000 2.826 192 I HA -0.098 4.072 4.170 0.000 0.000 0.295 192 I C 1.852 178.019 176.117 0.083 0.000 1.213 192 I CA 0.002 61.365 61.300 0.106 0.000 1.436 192 I CB 0.707 38.700 38.000 -0.012 0.000 1.348 192 I HN 0.479 nan 8.210 nan 0.000 0.570 193 c N 6.040 124.698 118.600 0.097 0.000 5.774 193 c HA 0.039 4.609 4.570 0.000 0.000 0.176 193 c C 2.453 176.570 174.090 0.044 0.000 2.041 193 c CA 0.226 56.601 56.329 0.077 0.000 1.541 193 c CB -0.344 42.208 42.510 0.070 0.000 1.977 193 c HN 0.846 nan 8.230 nan 0.000 0.371 194 E N 1.396 121.620 120.200 0.041 0.000 2.028 194 E HA 0.032 4.382 4.350 0.000 0.000 0.191 194 E C 0.003 176.608 176.600 0.007 0.000 0.988 194 E CA 1.747 58.161 56.400 0.022 0.000 0.799 194 E CB -0.386 29.331 29.700 0.029 0.000 0.755 194 E HN 0.905 nan 8.360 nan 0.000 0.447 195 D N -3.466 116.942 120.400 0.014 0.000 2.725 195 D HA 0.403 5.043 4.640 0.000 0.000 0.292 195 D C 0.001 176.273 176.300 -0.046 0.000 1.288 195 D CA -0.038 53.947 54.000 -0.025 0.000 0.784 195 D CB 0.502 41.290 40.800 -0.019 0.000 1.308 195 D HN -0.060 nan 8.370 nan 0.000 0.429 196 A N -0.239 122.462 122.820 -0.199 0.000 1.871 196 A HA 0.669 4.989 4.320 0.000 0.000 0.211 196 A C 0.949 178.522 177.584 -0.019 0.000 1.207 196 A CA 1.463 53.212 52.037 -0.479 0.000 0.620 196 A CB -0.446 17.808 19.000 -1.244 0.000 0.860 196 A HN 1.064 nan 8.150 nan 0.000 0.450 197 A N -1.953 120.847 122.820 -0.034 0.000 2.572 197 A HA 0.652 4.972 4.320 0.000 0.000 0.295 197 A C -0.805 176.811 177.584 0.053 0.000 1.072 197 A CA -0.265 51.834 52.037 0.104 0.000 0.691 197 A CB 1.049 20.112 19.000 0.104 0.000 1.291 197 A HN 0.157 nan 8.150 nan 0.000 0.404 198 T N 1.818 116.412 114.554 0.066 0.000 2.879 198 T HA 0.367 4.717 4.350 0.000 0.000 0.290 198 T C -0.755 173.882 174.700 -0.105 0.000 0.993 198 T CA -0.501 61.575 62.100 -0.039 0.000 0.975 198 T CB 1.130 69.929 68.868 -0.114 0.000 0.981 198 T HN 0.576 nan 8.240 nan 0.000 0.439 199 N N 2.499 121.114 118.700 -0.141 0.000 2.469 199 N HA 0.220 4.960 4.740 0.000 0.000 0.239 199 N C -0.093 175.308 175.510 -0.181 0.000 1.053 199 N CA -0.309 52.610 53.050 -0.218 0.000 0.937 199 N CB 0.032 38.224 38.487 -0.492 0.000 1.163 199 N HN 0.574 nan 8.380 nan 0.000 0.509 200 N N 1.092 119.702 118.700 -0.150 0.000 2.282 200 N HA 0.246 4.986 4.740 0.000 0.000 0.240 200 N C 0.402 175.875 175.510 -0.062 0.000 1.182 200 N CA -0.516 52.466 53.050 -0.114 0.000 0.874 200 N CB 1.055 39.439 38.487 -0.172 0.000 1.126 200 N HN 0.498 nan 8.380 nan 0.000 0.516 201 G N 0.188 108.952 108.800 -0.059 0.000 3.234 201 G HA2 0.153 4.113 3.960 0.000 0.000 0.159 201 G HA3 0.153 4.113 3.960 0.000 0.000 0.159 201 G C 0.429 175.327 174.900 -0.004 0.000 1.175 201 G CA -0.003 45.082 45.100 -0.025 0.000 0.900 201 G HN -0.096 nan 8.290 nan 0.000 0.621 202 K N -1.087 119.317 120.400 0.006 0.000 2.167 202 K HA 0.320 4.640 4.320 0.000 0.000 0.214 202 K C 0.339 176.956 176.600 0.029 0.000 1.024 202 K CA 0.934 57.240 56.287 0.031 0.000 0.951 202 K CB -0.125 32.392 32.500 0.028 0.000 0.907 202 K HN 0.358 nan 8.250 nan 0.000 0.459 203 T N 1.279 115.838 114.554 0.009 0.000 2.847 203 T HA 0.398 4.748 4.350 0.000 0.000 0.291 203 T C -1.053 173.633 174.700 -0.023 0.000 0.998 203 T CA -0.442 61.658 62.100 0.001 0.000 0.967 203 T CB 1.014 69.885 68.868 0.005 0.000 0.954 203 T HN 0.237 nan 8.240 nan 0.000 0.441 204 M N 3.595 123.165 119.600 -0.049 0.000 2.101 204 M HA 0.429 4.909 4.480 0.000 0.000 0.340 204 M C -0.978 175.292 176.300 -0.051 0.000 1.057 204 M CA -0.225 55.044 55.300 -0.051 0.000 0.984 204 M CB 0.632 33.185 32.600 -0.077 0.000 1.560 204 M HN 0.440 nan 8.290 nan 0.000 0.435 205 T N 5.970 120.497 114.554 -0.044 0.000 2.779 205 T HA 0.516 4.866 4.350 0.000 0.000 0.280 205 T C -0.321 174.331 174.700 -0.080 0.000 0.987 205 T CA -0.557 61.507 62.100 -0.059 0.000 0.966 205 T CB 0.859 69.701 68.868 -0.043 0.000 0.933 205 T HN 0.455 nan 8.240 nan 0.000 0.442 206 I N 4.030 124.519 120.570 -0.136 0.000 2.312 206 I HA 0.323 4.493 4.170 0.000 0.000 0.290 206 I C -0.139 175.881 176.117 -0.161 0.000 1.008 206 I CA -0.889 60.279 61.300 -0.220 0.000 1.226 206 I CB 1.067 38.764 38.000 -0.506 0.000 1.371 206 I HN 0.327 nan 8.210 nan 0.000 0.468 207 V N 6.340 126.191 119.914 -0.104 0.000 2.304 207 V HA 0.697 4.817 4.120 0.000 0.000 0.278 207 V C 0.783 176.844 176.094 -0.054 0.000 1.018 207 V CA -0.085 62.175 62.300 -0.067 0.000 0.814 207 V CB 0.473 32.265 31.823 -0.052 0.000 1.021 207 V HN 1.120 nan 8.190 nan 0.000 0.440 208 G N 3.913 112.701 108.800 -0.020 0.000 2.562 208 G HA2 0.349 4.309 3.960 0.000 0.000 0.250 208 G HA3 0.349 4.309 3.960 0.000 0.000 0.250 208 G C 0.426 175.443 174.900 0.195 0.000 1.269 208 G CA -0.196 44.913 45.100 0.016 0.000 0.919 208 G HN 2.443 nan 8.290 nan 0.000 0.574 209 G N -2.198 106.716 108.800 0.189 0.000 2.662 209 G HA2 0.388 4.348 3.960 0.000 0.000 0.686 209 G HA3 0.388 4.348 3.960 0.000 0.000 0.686 209 G C -0.744 174.412 174.900 0.426 0.000 1.271 209 G CA 0.034 45.354 45.100 0.367 0.000 0.816 209 G HN 1.741 nan 8.290 nan 0.000 0.608 210 I N 0.704 121.506 120.570 0.387 0.000 2.512 210 I HA 0.655 4.825 4.170 0.000 0.000 0.287 210 I C 0.327 176.638 176.117 0.324 0.000 1.069 210 I CA -0.714 60.689 61.300 0.171 0.000 1.056 210 I CB 2.098 40.140 38.000 0.070 0.000 1.229 210 I HN 1.155 nan 8.210 nan 0.000 0.429 211 A N 4.630 127.511 122.820 0.102 0.000 2.319 211 A HA 0.673 4.993 4.320 0.000 0.000 0.310 211 A C -1.297 176.399 177.584 0.186 0.000 1.152 211 A CA -0.398 51.765 52.037 0.211 0.000 0.783 211 A CB 0.633 19.617 19.000 -0.027 0.000 1.184 211 A HN 0.784 nan 8.150 nan 0.000 0.474 212 H N 2.160 121.317 119.070 0.146 0.000 2.499 212 H HA 0.743 5.299 4.556 -0.000 0.000 0.340 212 H C -0.550 174.760 175.328 -0.031 0.000 1.148 212 H CA -0.239 55.854 56.048 0.075 0.000 1.215 212 H CB 1.073 30.852 29.762 0.029 0.000 1.529 212 H HN 0.655 nan 8.280 nan 0.000 0.510 213 N N 1.638 119.781 118.700 -0.927 0.000 2.591 213 N HA 0.667 5.407 4.740 0.000 0.000 0.263 213 N C -1.974 173.053 175.510 -0.804 0.000 1.308 213 N CA -0.059 52.531 53.050 -0.768 0.000 0.837 213 N CB 2.298 40.271 38.487 -0.858 0.000 1.548 213 N HN 0.809 nan 8.380 nan 0.000 0.493 214 A N 0.972 123.544 122.820 -0.413 0.000 2.572 214 A HA 0.450 4.770 4.320 0.000 0.000 0.295 214 A C 0.409 177.901 177.584 -0.153 0.000 1.072 214 A CA -0.494 51.393 52.037 -0.250 0.000 0.691 214 A CB 1.278 20.219 19.000 -0.099 0.000 1.291 214 A HN 0.645 nan 8.150 nan 0.000 0.404 215 K N 0.154 120.488 120.400 -0.111 0.000 2.147 215 K HA -0.124 4.196 4.320 0.000 0.000 0.205 215 K C 0.205 176.764 176.600 -0.068 0.000 1.049 215 K CA 1.802 58.041 56.287 -0.081 0.000 0.936 215 K CB 0.057 32.522 32.500 -0.058 0.000 0.722 215 K HN 0.811 nan 8.250 nan 0.000 0.446 216 D N -0.595 119.767 120.400 -0.063 0.000 2.427 216 D HA 0.061 4.701 4.640 0.000 0.000 0.224 216 D C 0.593 176.836 176.300 -0.095 0.000 1.157 216 D CA -0.283 53.675 54.000 -0.069 0.000 0.828 216 D CB 0.027 40.794 40.800 -0.055 0.000 0.974 216 D HN 0.015 nan 8.370 nan 0.000 0.498 217 G N -0.524 108.228 108.800 -0.080 0.000 2.537 217 G HA2 0.363 4.323 3.960 0.000 0.000 0.297 217 G HA3 0.363 4.323 3.960 0.000 0.000 0.297 217 G C -0.803 174.045 174.900 -0.087 0.000 1.310 217 G CA -0.823 44.234 45.100 -0.073 0.000 1.027 217 G HN 0.064 nan 8.290 nan 0.000 0.505 218 Y N -0.258 120.044 120.300 0.004 0.000 2.610 218 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 218 Y C 1.583 177.480 175.900 -0.005 0.000 1.201 218 Y CA 1.728 59.832 58.100 0.006 0.000 1.465 218 Y CB 1.108 39.581 38.460 0.021 0.000 1.283 218 Y HN 0.937 nan 8.280 nan 0.000 0.563 219 G N 0.914 109.797 108.800 0.138 0.000 2.194 219 G HA2 0.073 4.033 3.960 0.000 0.000 0.236 219 G HA3 0.073 4.033 3.960 0.000 0.000 0.236 219 G C 0.571 175.482 174.900 0.019 0.000 0.987 219 G CA 0.006 45.149 45.100 0.072 0.000 0.635 219 G HN 1.770 nan 8.290 nan 0.000 0.520 220 G N -0.238 108.560 108.800 -0.003 0.000 2.632 220 G HA2 0.024 3.984 3.960 0.000 0.000 0.224 220 G HA3 0.024 3.984 3.960 0.000 0.000 0.224 220 G C 0.021 174.898 174.900 -0.039 0.000 1.341 220 G CA 0.591 45.676 45.100 -0.025 0.000 0.880 220 G HN 1.339 nan 8.290 nan 0.000 0.566 221 K N 1.351 121.728 120.400 -0.040 0.000 2.466 221 K HA 0.297 4.617 4.320 0.000 0.000 0.278 221 K C -1.923 174.644 176.600 -0.056 0.000 1.048 221 K CA -0.413 55.845 56.287 -0.048 0.000 1.088 221 K CB 0.019 32.496 32.500 -0.038 0.000 0.884 221 K HN 0.262 nan 8.250 nan 0.000 0.478 222 P HA -0.063 nan 4.420 nan 0.000 0.262 222 P C -0.833 176.431 177.300 -0.060 0.000 1.182 222 P CA 0.222 63.262 63.100 -0.101 0.000 0.761 222 P CB 0.745 32.347 31.700 -0.164 0.000 0.795 223 D N 1.734 122.105 120.400 -0.048 0.000 3.368 223 D HA 0.285 4.925 4.640 0.000 0.000 0.189 223 D C -0.400 175.887 176.300 -0.022 0.000 1.279 223 D CA -0.176 53.802 54.000 -0.037 0.000 1.206 223 D CB 0.424 41.198 40.800 -0.044 0.000 1.136 223 D HN -0.052 nan 8.370 nan 0.000 0.490 224 K N -0.147 120.229 120.400 -0.039 0.000 2.237 224 K HA 0.296 4.616 4.320 0.000 0.000 0.270 224 K C 0.827 177.414 176.600 -0.021 0.000 1.015 224 K CA -0.008 56.256 56.287 -0.037 0.000 0.949 224 K CB 1.519 33.971 32.500 -0.079 0.000 0.976 224 K HN 0.030 nan 8.250 nan 0.000 0.472 225 V N 1.899 121.810 119.914 -0.005 0.000 2.403 225 V HA 0.104 4.224 4.120 0.000 0.000 0.239 225 V C 0.468 176.528 176.094 -0.057 0.000 1.041 225 V CA 0.659 62.935 62.300 -0.039 0.000 1.051 225 V CB -0.088 31.724 31.823 -0.019 0.000 0.704 225 V HN 0.488 nan 8.190 nan 0.000 0.472 226 L N 1.846 123.082 121.223 0.022 0.000 2.280 226 L HA 0.472 4.812 4.340 0.000 0.000 0.287 226 L C -0.418 176.454 176.870 0.003 0.000 1.023 226 L CA -0.224 54.648 54.840 0.054 0.000 0.819 226 L CB 1.292 43.471 42.059 0.201 0.000 1.212 226 L HN 0.257 nan 8.230 nan 0.000 0.420 227 Q N 2.177 121.957 119.800 -0.033 0.000 2.214 227 Q HA 0.380 4.720 4.340 0.000 0.000 0.251 227 Q C -0.986 174.996 176.000 -0.031 0.000 0.936 227 Q CA -0.448 55.298 55.803 -0.095 0.000 0.894 227 Q CB 2.677 31.369 28.738 -0.077 0.000 1.252 227 Q HN 0.573 nan 8.270 nan 0.000 0.448 228 H N 0.875 119.812 119.070 -0.220 0.000 3.240 228 H HA 0.267 4.823 4.556 -0.000 0.000 0.326 228 H C -0.446 174.796 175.328 -0.144 0.000 1.015 228 H CA -0.043 55.935 56.048 -0.118 0.000 1.504 228 H CB 0.705 30.445 29.762 -0.037 0.000 1.754 228 H HN 0.689 nan 8.280 nan 0.000 0.505 229 N N 1.509 120.280 118.700 0.118 0.000 2.463 229 N HA -0.021 4.719 4.740 0.000 0.000 0.183 229 N C 0.248 175.793 175.510 0.059 0.000 1.064 229 N CA 0.218 53.283 53.050 0.025 0.000 0.879 229 N CB 0.635 39.092 38.487 -0.050 0.000 1.148 229 N HN 0.443 nan 8.380 nan 0.000 0.451 230 S N 0.731 116.502 115.700 0.117 0.000 2.596 230 S HA 0.260 4.730 4.470 0.000 0.000 0.260 230 S C -0.104 174.570 174.600 0.123 0.000 1.336 230 S CA -0.338 57.914 58.200 0.086 0.000 0.993 230 S CB 1.091 64.328 63.200 0.062 0.000 0.923 230 S HN 0.035 nan 8.310 nan 0.000 0.567 231 K N 0.237 120.672 120.400 0.059 0.000 2.295 231 K HA 0.442 4.762 4.320 0.000 0.000 0.239 231 K C -0.458 176.189 176.600 0.079 0.000 0.991 231 K CA -1.067 55.234 56.287 0.024 0.000 0.845 231 K CB 0.586 33.057 32.500 -0.048 0.000 1.197 231 K HN 0.630 nan 8.250 nan 0.000 0.441 232 N N 0.904 119.656 118.700 0.087 0.000 2.725 232 N HA -0.154 4.586 4.740 0.000 0.000 0.251 232 N C -1.289 174.364 175.510 0.239 0.000 1.031 232 N CA 1.296 54.458 53.050 0.187 0.000 0.720 232 N CB -1.109 37.453 38.487 0.125 0.000 0.930 232 N HN 0.753 nan 8.380 nan 0.000 0.543 233 S N -2.402 113.490 115.700 0.320 0.000 2.618 233 S HA 0.785 5.255 4.470 0.000 0.000 0.277 233 S C -0.309 174.596 174.600 0.509 0.000 1.138 233 S CA -0.665 57.740 58.200 0.341 0.000 0.844 233 S CB 3.013 66.384 63.200 0.285 0.000 1.127 233 S HN 0.036 nan 8.310 nan 0.000 0.474 234 T N 1.569 116.330 114.554 0.344 0.000 2.893 234 T HA 0.652 5.002 4.350 0.000 0.000 0.293 234 T C -0.980 173.809 174.700 0.148 0.000 1.027 234 T CA -0.532 61.771 62.100 0.338 0.000 0.988 234 T CB 1.818 70.792 68.868 0.177 0.000 1.043 234 T HN 0.679 nan 8.240 nan 0.000 0.461 235 T N 2.500 117.141 114.554 0.145 0.000 2.779 235 T HA 0.576 4.926 4.350 0.000 0.000 0.280 235 T C -0.313 174.337 174.700 -0.083 0.000 0.987 235 T CA -0.472 61.628 62.100 0.001 0.000 0.966 235 T CB 0.911 69.842 68.868 0.105 0.000 0.933 235 T HN 0.349 nan 8.240 nan 0.000 0.442 236 V N 4.198 124.066 119.914 -0.077 0.000 2.459 236 V HA 0.556 4.676 4.120 0.000 0.000 0.295 236 V C -0.332 175.704 176.094 -0.097 0.000 1.029 236 V CA -0.732 61.517 62.300 -0.087 0.000 0.874 236 V CB 1.916 33.702 31.823 -0.061 0.000 0.985 236 V HN 0.673 nan 8.190 nan 0.000 0.438 237 V N 6.038 125.899 119.914 -0.088 0.000 2.407 237 V HA 0.615 4.735 4.120 0.000 0.000 0.291 237 V C -0.093 175.984 176.094 -0.027 0.000 1.018 237 V CA -0.613 61.648 62.300 -0.066 0.000 0.842 237 V CB 1.357 33.174 31.823 -0.011 0.000 0.996 237 V HN 1.053 nan 8.190 nan 0.000 0.426 238 K N 2.297 122.683 120.400 -0.024 0.000 2.367 238 K HA 0.817 5.137 4.320 0.000 0.000 0.272 238 K C 0.621 177.221 176.600 0.000 0.000 1.046 238 K CA -0.371 55.911 56.287 -0.008 0.000 0.895 238 K CB 1.652 34.138 32.500 -0.022 0.000 1.512 238 K HN 1.017 nan 8.250 nan 0.000 0.433 239 G N 0.637 109.431 108.800 -0.010 0.000 2.153 239 G HA2 -0.349 3.611 3.960 0.000 0.000 0.252 239 G HA3 -0.349 3.611 3.960 0.000 0.000 0.252 239 G C 0.153 175.034 174.900 -0.031 0.000 0.994 239 G CA 0.759 45.836 45.100 -0.039 0.000 0.698 239 G HN 0.998 nan 8.290 nan 0.000 0.521 240 N N -2.298 116.415 118.700 0.020 0.000 2.756 240 N HA -0.195 4.545 4.740 0.000 0.000 0.248 240 N C 0.150 175.708 175.510 0.079 0.000 1.062 240 N CA 1.119 54.190 53.050 0.035 0.000 0.696 240 N CB -1.667 36.829 38.487 0.013 0.000 0.946 240 N HN 1.297 nan 8.380 nan 0.000 0.548 241 F N 0.898 120.815 119.950 -0.055 0.000 2.623 241 F HA 0.204 4.731 4.527 0.000 0.000 0.383 241 F C 0.521 176.290 175.800 -0.053 0.000 1.077 241 F CA 0.355 58.330 58.000 -0.041 0.000 1.268 241 F CB 0.263 39.241 39.000 -0.037 0.000 1.053 241 F HN 0.149 nan 8.300 nan 0.000 0.571 242 T N 7.965 122.301 114.554 -0.364 0.000 2.807 242 T HA 0.544 4.894 4.350 0.000 0.000 0.279 242 T C -0.382 173.940 174.700 -0.630 0.000 0.993 242 T CA -0.634 61.217 62.100 -0.414 0.000 0.970 242 T CB 1.128 69.887 68.868 -0.181 0.000 0.950 242 T HN 0.455 nan 8.240 nan 0.000 0.441 243 L N 3.734 124.614 121.223 -0.572 0.000 2.307 243 L HA 0.659 4.999 4.340 0.000 0.000 0.284 243 L C 0.689 177.399 176.870 -0.266 0.000 1.023 243 L CA -0.836 53.666 54.840 -0.565 0.000 0.810 243 L CB 1.560 43.105 42.059 -0.858 0.000 1.231 243 L HN 0.744 nan 8.230 nan 0.000 0.423 244 T N -0.874 113.643 114.554 -0.061 0.000 2.924 244 T HA 0.862 5.212 4.350 0.000 0.000 0.291 244 T C 0.265 175.050 174.700 0.141 0.000 1.045 244 T CA 0.010 62.115 62.100 0.008 0.000 1.015 244 T CB 2.232 71.007 68.868 -0.155 0.000 1.103 244 T HN 1.022 nan 8.240 nan 0.000 0.496 245 G N 1.835 110.697 108.800 0.103 0.000 2.488 245 G HA2 -0.033 3.927 3.960 0.000 0.000 0.237 245 G HA3 -0.033 3.927 3.960 0.000 0.000 0.237 245 G C -1.202 173.649 174.900 -0.082 0.000 1.209 245 G CA -0.142 44.913 45.100 -0.074 0.000 0.929 245 G HN 1.001 nan 8.290 nan 0.000 0.578 246 E N 0.966 121.016 120.200 -0.249 0.000 2.165 246 E HA 0.711 5.061 4.350 0.000 0.000 0.266 246 E C -0.144 176.258 176.600 -0.329 0.000 0.889 246 E CA -0.589 55.712 56.400 -0.165 0.000 0.756 246 E CB 1.343 30.967 29.700 -0.127 0.000 1.131 246 E HN 0.557 nan 8.360 nan 0.000 0.411 247 H N 0.827 119.837 119.070 -0.100 0.000 2.771 247 H HA 0.445 5.001 4.556 -0.000 0.000 0.367 247 H C 0.748 176.040 175.328 -0.061 0.000 1.172 247 H CA -0.709 55.282 56.048 -0.095 0.000 1.186 247 H CB 2.240 31.939 29.762 -0.104 0.000 1.790 247 H HN 0.647 nan 8.280 nan 0.000 0.556 248 G N 0.766 109.609 108.800 0.071 0.000 2.655 248 G HA2 0.078 4.038 3.960 0.000 0.000 0.217 248 G HA3 0.078 4.038 3.960 0.000 0.000 0.217 248 G C -0.260 174.667 174.900 0.046 0.000 1.279 248 G CA 0.153 45.272 45.100 0.030 0.000 0.870 248 G HN 0.373 nan 8.290 nan 0.000 0.560 249 K N -0.647 119.776 120.400 0.039 0.000 2.469 249 K HA 0.433 4.753 4.320 0.000 0.000 0.254 249 K C 0.198 176.824 176.600 0.043 0.000 0.939 249 K CA -0.796 55.514 56.287 0.038 0.000 0.812 249 K CB 2.782 35.289 32.500 0.012 0.000 1.301 249 K HN 0.088 nan 8.250 nan 0.000 0.433 250 L N 1.249 122.509 121.223 0.062 0.000 2.044 250 L HA 0.143 4.483 4.340 0.000 0.000 0.205 250 L C -0.167 176.827 176.870 0.208 0.000 1.075 250 L CA 1.553 56.443 54.840 0.083 0.000 0.747 250 L CB 0.097 42.202 42.059 0.077 0.000 0.903 250 L HN 0.703 nan 8.230 nan 0.000 0.435 251 W N -0.284 121.013 121.300 -0.005 0.000 3.274 251 W HA 0.540 5.200 4.660 0.000 0.000 0.327 251 W C -1.046 175.463 176.519 -0.016 0.000 1.172 251 W CA -0.883 56.464 57.345 0.003 0.000 1.217 251 W CB 0.819 30.296 29.460 0.028 0.000 1.376 251 W HN -0.108 nan 8.180 nan 0.000 0.507 252 R N 4.043 124.091 120.500 -0.754 0.000 2.515 252 R HA 0.472 4.812 4.340 0.000 0.000 0.291 252 R C -1.175 174.388 176.300 -1.228 0.000 1.046 252 R CA -0.505 55.067 56.100 -0.879 0.000 0.914 252 R CB 1.943 31.954 30.300 -0.482 0.000 1.191 252 R HN 0.347 nan 8.270 nan 0.000 0.435 253 S N 3.884 118.762 115.700 -1.370 0.000 2.510 253 S HA 0.068 4.538 4.470 0.000 0.000 0.279 253 S C 0.215 174.506 174.600 -0.516 0.000 1.284 253 S CA -0.455 57.201 58.200 -0.907 0.000 1.059 253 S CB 0.010 62.848 63.200 -0.603 0.000 0.901 253 S HN 0.766 nan 8.310 nan 0.000 0.491 254 C N 5.781 124.869 119.300 -0.353 0.000 2.409 254 C HA 0.229 4.689 4.460 0.000 0.000 0.398 254 C C 1.836 176.711 174.990 -0.192 0.000 1.507 254 C CA 0.497 59.373 59.018 -0.237 0.000 1.460 254 C CB -1.362 26.288 27.740 -0.150 0.000 2.472 254 C HN 1.069 nan 8.230 nan 0.000 0.614 255 G N 3.589 112.255 108.800 -0.224 0.000 2.430 255 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 255 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 255 G C 0.635 175.480 174.900 -0.091 0.000 1.146 255 G CA 1.024 46.009 45.100 -0.192 0.000 0.793 255 G HN 0.912 nan 8.290 nan 0.000 0.537 256 D N -0.924 119.428 120.400 -0.080 0.000 2.865 256 D HA 0.155 4.795 4.640 0.000 0.000 0.347 256 D C 0.064 176.343 176.300 -0.034 0.000 1.498 256 D CA -0.800 53.176 54.000 -0.040 0.000 0.787 256 D CB -1.171 39.597 40.800 -0.053 0.000 1.190 256 D HN -0.020 nan 8.370 nan 0.000 0.445 257 C N 0.610 119.888 119.300 -0.037 0.000 2.703 257 C HA 0.400 4.860 4.460 0.000 0.000 0.411 257 C C 1.246 176.216 174.990 -0.033 0.000 1.290 257 C CA -0.107 58.885 59.018 -0.043 0.000 2.054 257 C CB 0.332 28.038 27.740 -0.056 0.000 2.732 257 C HN 0.554 nan 8.230 nan 0.000 0.650 258 S N 2.370 118.049 115.700 -0.035 0.000 2.549 258 S HA 0.054 4.524 4.470 0.000 0.000 0.283 258 S C 0.699 175.274 174.600 -0.041 0.000 1.320 258 S CA 0.154 58.336 58.200 -0.030 0.000 1.058 258 S CB -0.189 62.995 63.200 -0.027 0.000 0.882 258 S HN 0.976 nan 8.310 nan 0.000 0.498 259 N N 2.767 121.443 118.700 -0.042 0.000 2.727 259 N HA -0.258 4.483 4.740 0.000 0.000 0.249 259 N C -0.254 175.197 175.510 -0.098 0.000 1.048 259 N CA 1.126 54.139 53.050 -0.061 0.000 0.714 259 N CB -2.021 36.434 38.487 -0.053 0.000 0.959 259 N HN 0.827 nan 8.380 nan 0.000 0.544 260 N N -1.015 117.628 118.700 -0.095 0.000 2.340 260 N HA 0.413 5.153 4.740 0.000 0.000 0.236 260 N C 0.691 175.963 175.510 -0.397 0.000 1.296 260 N CA 0.769 53.730 53.050 -0.148 0.000 0.896 260 N CB 0.233 38.718 38.487 -0.004 0.000 1.127 260 N HN 0.524 nan 8.380 nan 0.000 0.442 261 G N -1.113 107.304 108.800 -0.639 0.000 2.336 261 G HA2 0.479 4.439 3.960 0.000 0.000 0.286 261 G HA3 0.479 4.439 3.960 0.000 0.000 0.286 261 G C -1.203 173.309 174.900 -0.647 0.000 1.269 261 G CA -0.153 44.320 45.100 -1.046 0.000 0.873 261 G HN 0.879 nan 8.290 nan 0.000 0.494 262 G N -0.976 107.581 108.800 -0.405 0.000 2.634 262 G HA2 0.838 4.798 3.960 0.000 0.000 0.309 262 G HA3 0.838 4.798 3.960 0.000 0.000 0.309 262 G C -3.175 171.646 174.900 -0.131 0.000 1.299 262 G CA -0.245 44.744 45.100 -0.185 0.000 0.798 262 G HN 0.728 nan 8.290 nan 0.000 0.490 263 P HA 0.465 nan 4.420 nan 0.000 0.281 263 P C -1.074 175.922 177.300 -0.507 0.000 1.249 263 P CA -0.330 62.566 63.100 -0.340 0.000 0.810 263 P CB 1.600 33.036 31.700 -0.439 0.000 1.008 264 R N 1.685 121.830 120.500 -0.591 0.000 2.534 264 R HA 0.581 4.921 4.340 0.000 0.000 0.301 264 R C -0.679 175.305 176.300 -0.527 0.000 0.961 264 R CA -0.534 55.263 56.100 -0.504 0.000 0.871 264 R CB 1.359 31.349 30.300 -0.516 0.000 1.170 264 R HN 0.428 nan 8.270 nan 0.000 0.446 265 F N 2.246 122.262 119.950 0.111 0.000 2.508 265 F HA 0.478 5.005 4.527 -0.000 0.000 0.325 265 F C -0.264 175.436 175.800 -0.167 0.000 1.090 265 F CA -1.208 56.799 58.000 0.011 0.000 0.945 265 F CB 1.601 40.608 39.000 0.011 0.000 1.156 265 F HN 0.187 nan 8.300 nan 0.000 0.463 266 L N 1.893 122.912 121.223 -0.340 0.000 2.362 266 L HA 0.699 5.040 4.340 0.000 0.000 0.275 266 L C -0.773 175.898 176.870 -0.331 0.000 0.998 266 L CA 0.044 54.452 54.840 -0.720 0.000 0.820 266 L CB 1.968 43.075 42.059 -1.588 0.000 1.270 266 L HN 0.582 nan 8.230 nan 0.000 0.415 267 T N 4.654 119.063 114.554 -0.241 0.000 2.892 267 T HA 0.554 4.904 4.350 0.000 0.000 0.311 267 T C -0.907 173.713 174.700 -0.134 0.000 1.033 267 T CA -0.334 61.679 62.100 -0.145 0.000 0.991 267 T CB 1.127 69.938 68.868 -0.094 0.000 0.981 267 T HN 0.326 nan 8.240 nan 0.000 0.457 268 V N 3.924 123.769 119.914 -0.115 0.000 2.417 268 V HA 0.455 4.575 4.120 0.000 0.000 0.291 268 V C 1.271 177.336 176.094 -0.047 0.000 1.024 268 V CA -0.534 61.720 62.300 -0.076 0.000 0.861 268 V CB 1.548 33.329 31.823 -0.070 0.000 0.985 268 V HN 1.068 nan 8.190 nan 0.000 0.436 269 T N -0.643 113.893 114.554 -0.031 0.000 2.959 269 T HA 0.250 4.600 4.350 0.000 0.000 0.254 269 T C 0.524 175.220 174.700 -0.007 0.000 1.003 269 T CA 0.310 62.398 62.100 -0.019 0.000 0.950 269 T CB 0.559 69.416 68.868 -0.018 0.000 1.090 269 T HN 0.595 nan 8.240 nan 0.000 0.503 270 S N -0.127 115.574 115.700 0.001 0.000 2.584 270 S HA 0.675 5.145 4.470 0.000 0.000 0.282 270 S C -1.529 173.089 174.600 0.030 0.000 1.138 270 S CA -0.046 58.161 58.200 0.012 0.000 0.987 270 S CB 0.718 63.927 63.200 0.015 0.000 1.137 270 S HN 1.036 nan 8.310 nan 0.000 0.457 271 A N 3.117 125.947 122.820 0.017 0.000 2.604 271 A HA 0.861 5.181 4.320 0.000 0.000 0.295 271 A C -0.807 176.757 177.584 -0.034 0.000 1.067 271 A CA -0.654 51.392 52.037 0.015 0.000 0.683 271 A CB 1.849 20.871 19.000 0.036 0.000 1.281 271 A HN 0.630 nan 8.150 nan 0.000 0.407 272 T N 0.852 115.359 114.554 -0.078 0.000 2.886 272 T HA 0.568 4.918 4.350 0.000 0.000 0.292 272 T C -1.126 173.489 174.700 -0.141 0.000 1.012 272 T CA -0.357 61.694 62.100 -0.081 0.000 0.982 272 T CB 1.536 70.377 68.868 -0.044 0.000 1.018 272 T HN 0.752 nan 8.240 nan 0.000 0.451 273 V N 3.959 123.813 119.914 -0.101 0.000 2.313 273 V HA 0.406 4.526 4.120 0.000 0.000 0.278 273 V C 0.279 176.348 176.094 -0.042 0.000 1.017 273 V CA -0.792 61.440 62.300 -0.114 0.000 0.823 273 V CB 0.978 32.752 31.823 -0.082 0.000 1.010 273 V HN 0.892 nan 8.190 nan 0.000 0.443 274 N N 4.153 122.829 118.700 -0.039 0.000 3.091 274 N HA 0.573 5.313 4.740 0.000 0.000 0.255 274 N C 0.250 175.788 175.510 0.047 0.000 1.204 274 N CA 0.439 53.507 53.050 0.031 0.000 0.990 274 N CB 0.645 39.187 38.487 0.092 0.000 1.260 274 N HN 0.903 nan 8.380 nan 0.000 0.502 275 G N 0.068 108.897 108.800 0.048 0.000 2.404 275 G HA2 0.037 3.997 3.960 0.000 0.000 0.253 275 G HA3 0.037 3.997 3.960 0.000 0.000 0.253 275 G C -1.044 173.889 174.900 0.055 0.000 1.253 275 G CA -0.479 44.657 45.100 0.060 0.000 0.917 275 G HN 0.271 nan 8.290 nan 0.000 0.480 276 T N -1.650 112.936 114.554 0.054 0.000 2.940 276 T HA 0.815 5.165 4.350 0.000 0.000 0.288 276 T C -0.436 174.302 174.700 0.064 0.000 1.033 276 T CA -0.543 61.586 62.100 0.049 0.000 1.033 276 T CB 2.074 70.960 68.868 0.030 0.000 1.079 276 T HN 1.394 nan 8.240 nan 0.000 0.496 277 I N 0.420 121.025 120.570 0.059 0.000 2.842 277 I HA 0.287 4.457 4.170 0.000 0.000 0.297 277 I C -0.451 175.699 176.117 0.055 0.000 1.380 277 I CA -0.810 60.530 61.300 0.067 0.000 1.018 277 I CB 2.324 40.355 38.000 0.053 0.000 1.311 277 I HN 0.654 nan 8.210 nan 0.000 0.439 278 D N 2.908 123.338 120.400 0.050 0.000 2.149 278 D HA 0.014 4.654 4.640 0.000 0.000 0.201 278 D C 0.230 176.564 176.300 0.057 0.000 0.972 278 D CA 1.411 55.438 54.000 0.045 0.000 0.835 278 D CB 0.214 41.036 40.800 0.037 0.000 0.966 278 D HN 0.587 nan 8.370 nan 0.000 0.476 279 S N -1.449 114.289 115.700 0.063 0.000 2.595 279 S HA 0.307 4.777 4.470 0.000 0.000 0.270 279 S C 0.337 174.978 174.600 0.069 0.000 1.145 279 S CA -0.812 57.431 58.200 0.071 0.000 0.825 279 S CB 0.816 64.070 63.200 0.090 0.000 1.107 279 S HN -0.181 nan 8.310 nan 0.000 0.461 280 I N 0.843 121.451 120.570 0.065 0.000 2.368 280 I HA 0.415 4.585 4.170 0.000 0.000 0.238 280 I C 1.352 177.549 176.117 0.133 0.000 1.076 280 I CA 1.298 62.637 61.300 0.065 0.000 1.397 280 I CB -1.274 36.740 38.000 0.023 0.000 1.141 280 I HN 0.944 nan 8.210 nan 0.000 0.430 281 A N -0.090 122.826 122.820 0.159 0.000 2.414 281 A HA 0.750 5.070 4.320 0.000 0.000 0.306 281 A C -0.190 177.582 177.584 0.313 0.000 1.054 281 A CA -0.151 52.077 52.037 0.318 0.000 0.724 281 A CB 1.536 20.712 19.000 0.293 0.000 1.267 281 A HN 0.323 nan 8.150 nan 0.000 0.418 282 G N 0.715 109.712 108.800 0.329 0.000 2.644 282 G HA2 0.622 4.582 3.960 0.000 0.000 0.300 282 G HA3 0.622 4.582 3.960 0.000 0.000 0.300 282 G C -0.533 174.484 174.900 0.194 0.000 1.395 282 G CA -0.104 45.183 45.100 0.310 0.000 0.964 282 G HN 1.708 nan 8.290 nan 0.000 0.511 283 V N 0.137 120.264 119.914 0.354 0.000 2.630 283 V HA 0.590 4.710 4.120 0.000 0.000 0.305 283 V C -0.488 175.726 176.094 0.200 0.000 1.046 283 V CA -1.600 60.853 62.300 0.254 0.000 0.934 283 V CB 2.034 34.012 31.823 0.257 0.000 1.003 283 V HN 0.483 nan 8.190 nan 0.000 0.451 284 N N 3.351 122.096 118.700 0.076 0.000 2.521 284 N HA 0.225 4.965 4.740 0.000 0.000 0.236 284 N C 1.265 176.785 175.510 0.017 0.000 1.067 284 N CA -0.198 52.862 53.050 0.015 0.000 0.939 284 N CB 1.239 39.681 38.487 -0.076 0.000 1.201 284 N HN 0.892 nan 8.380 nan 0.000 0.511 285 R N 2.258 122.794 120.500 0.060 0.000 2.152 285 R HA -0.115 4.225 4.340 0.000 0.000 0.232 285 R C 0.976 177.271 176.300 -0.008 0.000 1.117 285 R CA 1.218 57.337 56.100 0.032 0.000 0.981 285 R CB -0.206 30.106 30.300 0.021 0.000 0.870 285 R HN 0.325 nan 8.270 nan 0.000 0.451 286 N N 0.457 119.113 118.700 -0.073 0.000 2.520 286 N HA -0.208 4.532 4.740 0.000 0.000 0.185 286 N C 0.562 176.077 175.510 0.009 0.000 1.068 286 N CA 1.017 54.010 53.050 -0.096 0.000 0.911 286 N CB -0.314 38.055 38.487 -0.196 0.000 0.961 286 N HN 0.558 nan 8.380 nan 0.000 0.446 287 Y N -0.529 119.769 120.300 -0.004 0.000 2.507 287 Y HA 0.307 4.857 4.550 0.000 0.000 0.254 287 Y C 1.434 177.300 175.900 -0.058 0.000 1.171 287 Y CA -0.389 57.690 58.100 -0.035 0.000 1.238 287 Y CB 0.603 39.027 38.460 -0.060 0.000 1.148 287 Y HN 0.201 nan 8.280 nan 0.000 0.525 288 G N 0.668 109.525 108.800 0.095 0.000 2.143 288 G HA2 -0.262 3.698 3.960 0.000 0.000 0.249 288 G HA3 -0.262 3.698 3.960 0.000 0.000 0.249 288 G C -0.394 174.477 174.900 -0.049 0.000 0.981 288 G CA -0.006 45.117 45.100 0.039 0.000 0.665 288 G HN 0.268 nan 8.290 nan 0.000 0.528 289 D N -0.270 120.093 120.400 -0.061 0.000 2.423 289 D HA 0.445 5.085 4.640 0.000 0.000 0.238 289 D C 0.457 176.751 176.300 -0.010 0.000 1.142 289 D CA 0.494 54.412 54.000 -0.136 0.000 0.884 289 D CB 1.632 42.442 40.800 0.017 0.000 1.199 289 D HN 0.283 nan 8.370 nan 0.000 0.438 290 V N 0.887 120.817 119.914 0.026 0.000 2.668 290 V HA 0.597 4.717 4.120 0.000 0.000 0.304 290 V C -0.344 175.824 176.094 0.123 0.000 1.071 290 V CA -1.025 61.379 62.300 0.174 0.000 0.894 290 V CB 1.863 33.884 31.823 0.331 0.000 1.008 290 V HN 0.656 nan 8.190 nan 0.000 0.425 291 A N 2.914 125.753 122.820 0.032 0.000 2.258 291 A HA 0.778 5.098 4.320 0.000 0.000 0.316 291 A C 0.061 177.612 177.584 -0.055 0.000 1.279 291 A CA -0.385 51.593 52.037 -0.099 0.000 0.876 291 A CB 0.703 19.649 19.000 -0.090 0.000 1.170 291 A HN 0.719 nan 8.150 nan 0.000 0.520 292 T N 3.721 118.230 114.554 -0.075 0.000 2.772 292 T HA 0.584 4.934 4.350 0.000 0.000 0.288 292 T C -0.366 174.294 174.700 -0.067 0.000 0.994 292 T CA 0.173 62.245 62.100 -0.047 0.000 0.951 292 T CB -0.008 68.837 68.868 -0.038 0.000 0.933 292 T HN 0.474 nan 8.240 nan 0.000 0.447 293 I N 3.029 123.573 120.570 -0.043 0.000 2.582 293 I HA 0.646 4.816 4.170 0.000 0.000 0.292 293 I C -0.057 176.052 176.117 -0.013 0.000 1.066 293 I CA -0.635 60.639 61.300 -0.043 0.000 1.053 293 I CB 2.199 40.167 38.000 -0.054 0.000 1.241 293 I HN 0.724 nan 8.210 nan 0.000 0.421 294 S N 2.279 117.969 115.700 -0.017 0.000 2.611 294 S HA 0.709 5.179 4.470 0.000 0.000 0.268 294 S C 0.166 174.759 174.600 -0.012 0.000 1.156 294 S CA -0.186 58.011 58.200 -0.005 0.000 0.817 294 S CB 1.549 64.751 63.200 0.002 0.000 1.122 294 S HN 1.444 nan 8.310 nan 0.000 0.466 295 G N -0.309 108.486 108.800 -0.009 0.000 2.179 295 G HA2 -0.191 3.769 3.960 0.000 0.000 0.257 295 G HA3 -0.191 3.769 3.960 0.000 0.000 0.257 295 G C -0.333 174.556 174.900 -0.019 0.000 1.010 295 G CA 0.432 45.527 45.100 -0.008 0.000 0.736 295 G HN 1.345 nan 8.290 nan 0.000 0.513 296 L N 0.142 121.342 121.223 -0.038 0.000 2.276 296 L HA 0.835 5.175 4.340 0.000 0.000 0.286 296 L C -0.109 176.712 176.870 -0.081 0.000 1.061 296 L CA -0.915 53.889 54.840 -0.060 0.000 0.807 296 L CB 1.001 43.013 42.059 -0.080 0.000 1.177 296 L HN 0.080 nan 8.230 nan 0.000 0.429 297 K N 6.105 126.468 120.400 -0.061 0.000 2.292 297 K HA 0.696 5.016 4.320 0.000 0.000 0.257 297 K C -1.216 175.361 176.600 -0.039 0.000 0.940 297 K CA -0.083 56.176 56.287 -0.047 0.000 0.811 297 K CB 1.788 34.280 32.500 -0.013 0.000 1.120 297 K HN 0.536 nan 8.250 nan 0.000 0.428 298 I N 1.742 122.304 120.570 -0.013 0.000 2.533 298 I HA 0.277 4.447 4.170 0.000 0.000 0.290 298 I C -0.339 175.843 176.117 0.109 0.000 1.056 298 I CA -1.134 60.196 61.300 0.049 0.000 1.057 298 I CB 2.089 40.147 38.000 0.097 0.000 1.240 298 I HN 0.435 nan 8.210 nan 0.000 0.423 299 K N 6.000 126.449 120.400 0.082 0.000 2.472 299 K HA -0.000 4.320 4.320 0.000 0.000 0.280 299 K C 0.282 176.943 176.600 0.101 0.000 1.028 299 K CA 0.341 56.676 56.287 0.080 0.000 1.045 299 K CB 0.222 32.759 32.500 0.062 0.000 0.902 299 K HN 0.662 nan 8.250 nan 0.000 0.478 300 N N 2.083 120.837 118.700 0.090 0.000 2.721 300 N HA -0.296 4.444 4.740 0.000 0.000 0.249 300 N C -0.891 174.671 175.510 0.087 0.000 1.072 300 N CA 0.909 54.002 53.050 0.073 0.000 0.710 300 N CB -1.733 36.780 38.487 0.043 0.000 0.993 300 N HN 0.555 nan 8.380 nan 0.000 0.547 301 Y N 1.329 121.648 120.300 0.031 0.000 2.712 301 Y HA 0.108 4.658 4.550 0.000 0.000 0.333 301 Y C 0.611 176.536 175.900 0.042 0.000 1.225 301 Y CA 0.557 58.683 58.100 0.043 0.000 1.499 301 Y CB 0.530 39.021 38.460 0.052 0.000 1.288 301 Y HN 0.012 nan 8.280 nan 0.000 0.575 302 K N 4.918 124.739 120.400 -0.964 0.000 2.523 302 K HA 0.141 4.461 4.320 0.000 0.000 0.257 302 K C -1.321 174.734 176.600 -0.909 0.000 0.932 302 K CA -1.112 54.746 56.287 -0.714 0.000 0.812 302 K CB 2.138 34.461 32.500 -0.295 0.000 1.326 302 K HN 0.681 nan 8.250 nan 0.000 0.433 303 E N 0.535 120.424 120.200 -0.519 0.000 2.558 303 E HA 0.001 4.351 4.350 0.000 0.000 0.255 303 E C 0.737 177.317 176.600 -0.033 0.000 0.968 303 E CA 1.578 57.896 56.400 -0.137 0.000 0.939 303 E CB 0.071 29.765 29.700 -0.010 0.000 0.921 303 E HN 0.766 nan 8.360 nan 0.000 0.477 304 G N 4.115 112.985 108.800 0.117 0.000 2.176 304 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 304 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 304 G C 0.317 175.238 174.900 0.035 0.000 0.979 304 G CA 0.580 45.735 45.100 0.092 0.000 0.641 304 G HN 0.527 nan 8.290 nan 0.000 0.530 305 K N 1.430 121.812 120.400 -0.030 0.000 2.752 305 K HA 0.486 4.806 4.320 0.000 0.000 0.199 305 K C -2.466 174.145 176.600 0.018 0.000 1.069 305 K CA -1.966 54.307 56.287 -0.023 0.000 1.033 305 K CB 2.047 34.506 32.500 -0.067 0.000 1.229 305 K HN 0.245 nan 8.250 nan 0.000 0.572 306 P HA 0.481 nan 4.420 nan 0.000 0.283 306 P C -2.725 174.684 177.300 0.182 0.000 1.278 306 P CA -2.197 60.983 63.100 0.133 0.000 0.834 306 P CB 1.073 32.845 31.700 0.120 0.000 1.150 307 P HA 0.065 nan 4.420 nan 0.000 0.271 307 P C 0.755 178.080 177.300 0.042 0.000 1.218 307 P CA 0.002 63.148 63.100 0.076 0.000 0.780 307 P CB 0.529 32.242 31.700 0.022 0.000 0.901 308 V N 1.594 121.465 119.914 -0.071 0.000 2.423 308 V HA -0.005 4.115 4.120 0.000 0.000 0.233 308 V C 0.938 176.946 176.094 -0.144 0.000 1.067 308 V CA 1.099 63.323 62.300 -0.126 0.000 1.073 308 V CB -0.038 31.633 31.823 -0.253 0.000 0.715 308 V HN 0.566 nan 8.190 nan 0.000 0.485 309 c N 1.737 120.165 118.600 -0.286 0.000 2.281 309 c HA 0.561 5.131 4.570 0.000 0.000 0.325 309 c C -0.202 173.800 174.090 -0.147 0.000 1.282 309 c CA -0.591 55.643 56.329 -0.158 0.000 1.640 309 c CB -0.874 41.523 42.510 -0.189 0.000 2.288 309 c HN 0.616 nan 8.230 nan 0.000 0.507 310 E N 3.461 123.649 120.200 -0.020 0.000 2.212 310 E HA 0.368 4.718 4.350 0.000 0.000 0.268 310 E C -0.926 175.633 176.600 -0.067 0.000 0.902 310 E CA -0.423 55.913 56.400 -0.106 0.000 0.779 310 E CB 1.971 31.575 29.700 -0.161 0.000 1.172 310 E HN 0.667 nan 8.360 nan 0.000 0.409 311 E N 1.925 122.022 120.200 -0.171 0.000 2.231 311 E HA 0.460 4.810 4.350 0.000 0.000 0.277 311 E C -1.017 175.471 176.600 -0.186 0.000 0.999 311 E CA -0.315 56.081 56.400 -0.007 0.000 0.827 311 E CB 1.141 30.880 29.700 0.066 0.000 1.101 311 E HN 0.249 nan 8.360 nan 0.000 0.393 312 F N 0.664 120.675 119.950 0.101 0.000 2.675 312 F HA 0.385 4.912 4.527 0.000 0.000 0.324 312 F C -0.043 175.744 175.800 -0.022 0.000 1.106 312 F CA -1.051 56.901 58.000 -0.080 0.000 0.970 312 F CB 1.548 40.469 39.000 -0.133 0.000 1.385 312 F HN 0.113 nan 8.300 nan 0.000 0.489 313 K N 0.940 121.359 120.400 0.031 0.000 2.293 313 K HA 0.592 4.912 4.320 0.000 0.000 0.267 313 K C -0.298 176.218 176.600 -0.140 0.000 1.010 313 K CA -0.351 55.922 56.287 -0.023 0.000 0.875 313 K CB 1.082 33.556 32.500 -0.044 0.000 1.106 313 K HN 0.826 nan 8.250 nan 0.000 0.450 314 G N 2.050 110.646 108.800 -0.341 0.000 2.476 314 G HA2 0.496 4.456 3.960 0.000 0.000 0.286 314 G HA3 0.496 4.456 3.960 0.000 0.000 0.286 314 G C -0.541 174.212 174.900 -0.245 0.000 1.177 314 G CA -0.511 44.400 45.100 -0.315 0.000 0.870 314 G HN 0.519 nan 8.290 nan 0.000 0.528 315 V N -1.540 118.384 119.914 0.017 0.000 3.159 315 V HA 0.763 4.883 4.120 0.000 0.000 0.308 315 V C -0.368 175.811 176.094 0.143 0.000 1.190 315 V CA -1.106 61.251 62.300 0.095 0.000 1.037 315 V CB 1.537 33.370 31.823 0.016 0.000 1.060 315 V HN 0.590 nan 8.190 nan 0.000 0.437 316 V N 1.970 121.953 119.914 0.115 0.000 2.509 316 V HA 0.348 4.468 4.120 0.000 0.000 0.284 316 V C 0.629 176.736 176.094 0.022 0.000 1.047 316 V CA -0.525 61.808 62.300 0.054 0.000 0.952 316 V CB 1.300 33.144 31.823 0.034 0.000 0.988 316 V HN 1.031 nan 8.190 nan 0.000 0.469 317 K N 3.240 123.641 120.400 0.003 0.000 2.504 317 K HA 0.172 4.492 4.320 0.000 0.000 0.278 317 K C 1.220 177.817 176.600 -0.005 0.000 1.025 317 K CA 1.210 57.493 56.287 -0.008 0.000 1.093 317 K CB -0.213 32.277 32.500 -0.016 0.000 0.873 317 K HN 1.114 nan 8.250 nan 0.000 0.483 318 G N 3.076 111.872 108.800 -0.007 0.000 2.199 318 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 318 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 318 G C 0.540 175.439 174.900 -0.001 0.000 0.982 318 G CA 0.249 45.345 45.100 -0.006 0.000 0.632 318 G HN 0.642 nan 8.290 nan 0.000 0.529 319 Q N 0.165 119.967 119.800 0.004 0.000 2.247 319 Q HA 0.469 4.809 4.340 0.000 0.000 0.211 319 Q C 1.099 177.104 176.000 0.009 0.000 0.861 319 Q CA 1.064 56.873 55.803 0.009 0.000 0.949 319 Q CB 1.309 30.058 28.738 0.018 0.000 1.115 319 Q HN 1.475 nan 8.270 nan 0.000 0.507 320 G N 0.297 109.099 108.800 0.003 0.000 2.315 320 G HA2 0.264 4.224 3.960 0.000 0.000 0.294 320 G HA3 0.264 4.224 3.960 0.000 0.000 0.294 320 G C -1.421 173.472 174.900 -0.012 0.000 1.300 320 G CA -0.251 44.847 45.100 -0.003 0.000 0.843 320 G HN 0.065 nan 8.290 nan 0.000 0.527 321 S N -0.994 114.694 115.700 -0.020 0.000 2.532 321 S HA 0.807 5.277 4.470 0.000 0.000 0.301 321 S C 0.393 174.966 174.600 -0.044 0.000 1.083 321 S CA 0.343 58.524 58.200 -0.031 0.000 1.025 321 S CB 1.543 64.725 63.200 -0.030 0.000 1.056 321 S HN 1.858 nan 8.310 nan 0.000 0.494 322 T N 0.059 114.581 114.554 -0.054 0.000 2.813 322 T HA 0.505 4.855 4.350 0.000 0.000 0.297 322 T C -0.316 174.338 174.700 -0.076 0.000 1.036 322 T CA -0.515 61.546 62.100 -0.066 0.000 1.044 322 T CB 0.179 69.005 68.868 -0.071 0.000 0.993 322 T HN 0.780 nan 8.240 nan 0.000 0.535 323 E N 0.149 120.275 120.200 -0.125 0.000 2.367 323 E HA 0.420 4.770 4.350 0.000 0.000 0.273 323 E C -0.968 175.407 176.600 -0.374 0.000 0.903 323 E CA -1.077 55.173 56.400 -0.251 0.000 0.764 323 E CB 2.314 31.803 29.700 -0.352 0.000 1.252 323 E HN 0.566 nan 8.360 nan 0.000 0.446 324 K N 1.375 121.520 120.400 -0.426 0.000 2.182 324 K HA 0.358 4.678 4.320 0.000 0.000 0.262 324 K C -0.430 175.785 176.600 -0.642 0.000 0.957 324 K CA -0.288 55.671 56.287 -0.546 0.000 0.842 324 K CB 1.180 33.499 32.500 -0.303 0.000 1.099 324 K HN 0.554 nan 8.250 nan 0.000 0.438 325 Y N 0.550 120.634 120.300 -0.361 0.000 2.453 325 Y HA 0.185 4.735 4.550 0.000 0.000 0.247 325 Y C 1.060 176.818 175.900 -0.236 0.000 1.124 325 Y CA -0.100 57.860 58.100 -0.235 0.000 1.243 325 Y CB 1.435 39.782 38.460 -0.189 0.000 1.213 325 Y HN 0.993 nan 8.280 nan 0.000 0.523 326 G N 1.658 110.319 108.800 -0.231 0.000 2.760 326 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 326 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 326 G C -0.661 174.145 174.900 -0.157 0.000 1.359 326 G CA -0.528 44.465 45.100 -0.177 0.000 0.861 326 G HN 0.275 nan 8.290 nan 0.000 0.541 327 E N 0.188 120.321 120.200 -0.112 0.000 2.384 327 E HA 0.454 4.804 4.350 0.000 0.000 0.266 327 E C -0.063 176.453 176.600 -0.141 0.000 1.012 327 E CA -0.053 56.261 56.400 -0.145 0.000 0.901 327 E CB 0.316 29.956 29.700 -0.102 0.000 0.967 327 E HN 0.378 nan 8.360 nan 0.000 0.435 328 K N 3.862 124.105 120.400 -0.261 0.000 2.477 328 K HA 0.341 4.661 4.320 0.000 0.000 0.255 328 K C -1.495 174.887 176.600 -0.364 0.000 0.952 328 K CA -0.636 55.547 56.287 -0.173 0.000 0.826 328 K CB 1.244 33.693 32.500 -0.085 0.000 1.331 328 K HN 0.505 nan 8.250 nan 0.000 0.437 329 W N 0.866 122.178 121.300 0.021 0.000 2.656 329 W HA 0.231 4.891 4.660 0.000 0.000 0.327 329 W C -0.230 176.298 176.519 0.016 0.000 1.041 329 W CA -0.265 57.094 57.345 0.023 0.000 1.229 329 W CB 1.056 30.532 29.460 0.027 0.000 1.397 329 W HN 0.598 nan 8.180 nan 0.000 0.479 330 D N 1.875 122.414 120.400 0.231 0.000 2.740 330 D HA -0.165 4.475 4.640 0.000 0.000 0.231 330 D C 0.347 176.702 176.300 0.091 0.000 1.194 330 D CA 1.595 55.680 54.000 0.141 0.000 0.673 330 D CB -0.709 40.176 40.800 0.142 0.000 0.995 330 D HN 0.414 nan 8.370 nan 0.000 0.411 331 T N -4.891 109.700 114.554 0.062 0.000 2.922 331 T HA 0.453 4.803 4.350 0.000 0.000 0.281 331 T C 1.667 176.387 174.700 0.033 0.000 1.005 331 T CA -0.229 61.894 62.100 0.037 0.000 0.982 331 T CB 1.523 70.400 68.868 0.016 0.000 1.158 331 T HN -0.108 nan 8.240 nan 0.000 0.566 332 T N 1.255 115.824 114.554 0.026 0.000 2.759 332 T HA -0.111 4.239 4.350 0.000 0.000 0.269 332 T C 1.531 176.260 174.700 0.048 0.000 1.042 332 T CA 2.102 64.223 62.100 0.034 0.000 1.140 332 T CB -0.535 68.349 68.868 0.027 0.000 0.864 332 T HN 0.718 nan 8.240 nan 0.000 0.455 333 N N -0.834 117.889 118.700 0.039 0.000 2.356 333 N HA 0.133 4.873 4.740 0.000 0.000 0.178 333 N C -0.213 175.327 175.510 0.050 0.000 1.075 333 N CA 0.142 53.225 53.050 0.055 0.000 0.889 333 N CB 0.434 38.950 38.487 0.049 0.000 0.999 333 N HN 0.235 nan 8.380 nan 0.000 0.464 334 c N 1.924 120.539 118.600 0.024 0.000 2.357 334 c HA 0.302 4.872 4.570 0.000 0.000 0.300 334 c C -0.009 174.086 174.090 0.008 0.000 1.074 334 c CA -1.156 55.171 56.329 -0.004 0.000 1.566 334 c CB -0.605 41.870 42.510 -0.058 0.000 1.791 334 c HN 0.227 nan 8.230 nan 0.000 0.415 335 K N 2.016 122.427 120.400 0.018 0.000 2.307 335 K HA 0.380 4.700 4.320 0.000 0.000 0.240 335 K C -0.393 176.225 176.600 0.030 0.000 1.214 335 K CA 0.171 56.477 56.287 0.031 0.000 1.149 335 K CB 0.562 33.078 32.500 0.027 0.000 1.668 335 K HN 0.438 nan 8.250 nan 0.000 0.314 336 V N 0.664 120.613 119.914 0.060 0.000 2.733 336 V HA 0.331 4.451 4.120 0.000 0.000 0.306 336 V C -1.074 175.188 176.094 0.280 0.000 1.084 336 V CA -0.482 61.879 62.300 0.102 0.000 0.905 336 V CB 2.342 34.167 31.823 0.002 0.000 1.010 336 V HN 0.469 nan 8.190 nan 0.000 0.424 337 S N 4.438 120.304 115.700 0.276 0.000 2.681 337 S HA 0.502 4.972 4.470 0.000 0.000 0.299 337 S C 0.693 175.471 174.600 0.296 0.000 1.113 337 S CA -0.637 57.731 58.200 0.280 0.000 1.013 337 S CB 1.759 65.030 63.200 0.118 0.000 1.076 337 S HN 0.897 nan 8.310 nan 0.000 0.534 338 R N 2.029 122.518 120.500 -0.020 0.000 2.159 338 R HA -0.090 4.250 4.340 0.000 0.000 0.237 338 R C 2.044 178.323 176.300 -0.035 0.000 1.131 338 R CA 2.113 58.058 56.100 -0.260 0.000 0.982 338 R CB -0.886 29.134 30.300 -0.467 0.000 0.868 338 R HN 0.695 nan 8.270 nan 0.000 0.453 339 S N -1.805 113.893 115.700 -0.004 0.000 2.515 339 S HA 0.047 4.517 4.470 0.000 0.000 0.231 339 S C 1.749 176.364 174.600 0.025 0.000 0.987 339 S CA 0.498 58.702 58.200 0.007 0.000 0.936 339 S CB 0.003 63.206 63.200 0.004 0.000 0.766 339 S HN 0.429 nan 8.310 nan 0.000 0.528 340 G N 0.479 109.314 108.800 0.059 0.000 2.985 340 G HA2 0.415 4.375 3.960 0.000 0.000 0.209 340 G HA3 0.415 4.375 3.960 0.000 0.000 0.209 340 G C 0.021 174.925 174.900 0.007 0.000 1.165 340 G CA 0.042 45.168 45.100 0.044 0.000 0.776 340 G HN 0.439 nan 8.290 nan 0.000 0.541 341 V N 0.628 120.532 119.914 -0.017 0.000 2.709 341 V HA 0.728 4.848 4.120 0.000 0.000 0.308 341 V C -0.360 175.623 176.094 -0.185 0.000 1.062 341 V CA -0.652 61.547 62.300 -0.168 0.000 0.901 341 V CB 1.774 33.414 31.823 -0.305 0.000 1.003 341 V HN 0.346 nan 8.190 nan 0.000 0.425 342 S N 2.302 117.888 115.700 -0.190 0.000 2.607 342 S HA 0.631 5.101 4.470 0.000 0.000 0.273 342 S C -0.984 173.629 174.600 0.022 0.000 1.148 342 S CA -1.016 57.160 58.200 -0.040 0.000 0.833 342 S CB 1.980 65.181 63.200 0.002 0.000 1.130 342 S HN 0.720 nan 8.310 nan 0.000 0.470 343 K N 0.904 121.382 120.400 0.130 0.000 2.368 343 K HA 0.310 4.630 4.320 0.000 0.000 0.282 343 K C -0.001 176.645 176.600 0.077 0.000 1.035 343 K CA -0.662 55.714 56.287 0.148 0.000 0.973 343 K CB 0.335 32.917 32.500 0.137 0.000 0.957 343 K HN 0.578 nan 8.250 nan 0.000 0.474 344 L N 0.000 121.264 121.223 0.068 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.865 54.840 0.041 0.000 0.813 344 L CB 0.000 42.081 42.059 0.036 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502