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 2ib6_1_F DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.229 176.117 0.186 0.000 1.063 5 I CA 0.000 61.320 61.300 0.034 0.000 1.566 5 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 6 S N 3.464 119.231 115.700 0.112 0.000 2.655 6 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 6 S C 0.409 175.171 174.600 0.270 0.000 1.240 6 S CA -0.253 58.039 58.200 0.154 0.000 0.986 6 S CB 1.154 64.390 63.200 0.060 0.000 0.985 6 S HN 0.642 nan 8.310 nan 0.000 0.562 7 D N 0.417 120.939 120.400 0.203 0.000 2.310 7 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 7 D C -0.050 176.345 176.300 0.158 0.000 0.965 7 D CA 1.022 55.161 54.000 0.232 0.000 0.879 7 D CB -0.291 40.561 40.800 0.087 0.000 0.921 7 D HN 0.464 nan 8.370 nan 0.000 0.510 8 N N 0.055 118.813 118.700 0.097 0.000 2.533 8 N HA 0.216 4.956 4.740 -0.000 0.000 0.289 8 N C -1.316 174.212 175.510 0.030 0.000 1.103 8 N CA -0.288 52.797 53.050 0.058 0.000 0.877 8 N CB 2.225 40.736 38.487 0.040 0.000 1.419 8 N HN -0.185 nan 8.380 nan 0.000 0.517 9 V N 0.731 120.655 119.914 0.017 0.000 2.960 9 V HA 0.723 4.843 4.120 -0.000 0.000 0.315 9 V C 0.076 176.156 176.094 -0.024 0.000 1.087 9 V CA -1.029 61.261 62.300 -0.017 0.000 0.982 9 V CB 2.042 33.838 31.823 -0.045 0.000 1.039 9 V HN 0.530 nan 8.190 nan 0.000 0.437 10 R N 1.866 122.340 120.500 -0.043 0.000 2.500 10 R HA 0.733 5.073 4.340 -0.000 0.000 0.275 10 R C -0.961 175.286 176.300 -0.088 0.000 1.051 10 R CA -0.555 55.516 56.100 -0.048 0.000 1.088 10 R CB 0.769 31.044 30.300 -0.042 0.000 1.063 10 R HN 0.865 nan 8.270 nan 0.000 0.511 11 I N 3.703 124.215 120.570 -0.096 0.000 2.478 11 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 11 I C -0.531 175.485 176.117 -0.168 0.000 1.042 11 I CA -0.964 60.226 61.300 -0.184 0.000 1.067 11 I CB 1.931 39.836 38.000 -0.160 0.000 1.233 11 I HN 0.297 nan 8.210 nan 0.000 0.431 12 K N 7.054 127.326 120.400 -0.214 0.000 2.345 12 K HA 0.663 4.982 4.320 -0.000 0.000 0.255 12 K C -1.248 175.238 176.600 -0.190 0.000 0.934 12 K CA -0.615 55.570 56.287 -0.170 0.000 0.801 12 K CB 3.009 35.480 32.500 -0.049 0.000 1.137 12 K HN 0.569 nan 8.250 nan 0.000 0.424 13 L N 2.918 123.994 121.223 -0.245 0.000 2.408 13 L HA 0.566 4.905 4.340 -0.000 0.000 0.268 13 L C -1.565 175.130 176.870 -0.292 0.000 0.986 13 L CA -0.680 54.118 54.840 -0.071 0.000 0.820 13 L CB 1.250 43.382 42.059 0.122 0.000 1.303 13 L HN 0.535 nan 8.230 nan 0.000 0.411 17 G N 0.660 108.954 108.800 -0.843 0.000 2.550 17 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 17 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 17 G C -1.335 173.222 174.900 -0.573 0.000 1.402 17 G CA -0.084 44.613 45.100 -0.673 0.000 0.784 17 G HN 0.601 nan 8.290 nan 0.000 0.482 18 T N -2.399 112.105 114.554 -0.083 0.000 3.031 18 T HA 0.635 4.985 4.350 -0.000 0.000 0.305 18 T C -1.196 173.646 174.700 0.236 0.000 0.985 18 T CA -0.627 61.569 62.100 0.160 0.000 1.008 18 T CB 1.466 70.417 68.868 0.139 0.000 1.005 18 T HN 0.871 nan 8.240 nan 0.000 0.444 19 V N 3.450 123.574 119.914 0.351 0.000 2.487 19 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 19 V C 0.154 176.363 176.094 0.192 0.000 1.028 19 V CA -0.969 61.428 62.300 0.161 0.000 0.860 19 V CB 1.172 32.844 31.823 -0.250 0.000 0.991 19 V HN 1.072 nan 8.190 nan 0.000 0.427 20 N N 4.092 122.902 118.700 0.183 0.000 2.727 20 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 20 N C 0.787 176.416 175.510 0.198 0.000 1.048 20 N CA 1.276 54.439 53.050 0.188 0.000 0.714 20 N CB -1.269 37.320 38.487 0.170 0.000 0.959 20 N HN 1.004 nan 8.380 nan 0.000 0.544 21 N N -1.405 117.407 118.700 0.186 0.000 2.800 21 N HA -0.304 4.436 4.740 -0.000 0.000 0.250 21 N C -1.089 174.549 175.510 0.214 0.000 1.078 21 N CA 0.714 53.862 53.050 0.164 0.000 0.804 21 N CB -0.720 37.842 38.487 0.124 0.000 1.135 21 N HN 0.613 nan 8.380 nan 0.000 0.565 22 H N 0.630 119.835 119.070 0.226 0.000 2.595 22 H HA 0.171 4.727 4.556 -0.000 0.000 0.313 22 H C -0.804 174.757 175.328 0.389 0.000 1.023 22 H CA -0.220 55.996 56.048 0.280 0.000 1.218 22 H CB 0.604 30.543 29.762 0.295 0.000 1.403 22 H HN 0.291 nan 8.280 nan 0.000 0.477 23 H N 5.913 124.873 119.070 -0.184 0.000 2.582 23 H HA 0.327 4.883 4.556 -0.000 0.000 0.345 23 H C -0.927 174.421 175.328 0.034 0.000 1.104 23 H CA 0.036 56.035 56.048 -0.082 0.000 1.390 23 H CB 0.092 29.781 29.762 -0.121 0.000 1.461 23 H HN 0.531 nan 8.280 nan 0.000 0.551 27 E N 0.321 120.574 120.200 0.088 0.000 2.366 27 E HA 0.750 5.100 4.350 -0.000 0.000 0.278 27 E C -0.901 175.675 176.600 -0.040 0.000 0.923 27 E CA -0.397 55.970 56.400 -0.056 0.000 0.761 27 E CB 2.367 32.011 29.700 -0.092 0.000 1.231 27 E HN 0.957 nan 8.360 nan 0.000 0.443 28 A N 2.109 124.861 122.820 -0.113 0.000 2.556 28 A HA 0.697 5.017 4.320 -0.000 0.000 0.294 28 A C -1.472 176.058 177.584 -0.090 0.000 1.091 28 A CA -0.625 51.388 52.037 -0.040 0.000 0.704 28 A CB 2.093 21.125 19.000 0.053 0.000 1.300 28 A HN 0.480 nan 8.150 nan 0.000 0.406 29 E N 0.825 121.003 120.200 -0.038 0.000 2.278 29 E HA 0.633 4.983 4.350 -0.000 0.000 0.272 29 E C -0.505 176.094 176.600 -0.001 0.000 0.890 29 E CA 0.054 56.430 56.400 -0.040 0.000 0.770 29 E CB 1.656 31.335 29.700 -0.036 0.000 1.212 29 E HN 1.428 nan 8.360 nan 0.000 0.415 30 G N 2.908 111.706 108.800 -0.004 0.000 2.570 30 G HA2 0.546 4.506 3.960 -0.000 0.000 0.310 30 G HA3 0.546 4.506 3.960 -0.000 0.000 0.310 30 G C -1.346 173.564 174.900 0.017 0.000 1.266 30 G CA -0.239 44.879 45.100 0.030 0.000 0.825 30 G HN 0.589 nan 8.290 nan 0.000 0.483 31 E N -1.707 118.517 120.200 0.041 0.000 2.433 31 E HA 0.755 5.105 4.350 -0.000 0.000 0.278 31 E C -0.323 176.306 176.600 0.048 0.000 0.976 31 E CA -0.472 55.945 56.400 0.028 0.000 0.793 31 E CB 1.460 31.174 29.700 0.025 0.000 1.311 31 E HN 1.404 nan 8.360 nan 0.000 0.460 32 G N 0.260 109.085 108.800 0.040 0.000 2.692 32 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 32 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 32 G C -1.423 173.509 174.900 0.054 0.000 1.423 32 G CA -1.166 43.968 45.100 0.057 0.000 0.843 32 G HN 0.348 nan 8.290 nan 0.000 0.486 33 K N 2.202 122.640 120.400 0.062 0.000 2.530 33 K HA 0.278 4.598 4.320 -0.000 0.000 0.230 33 K C -2.006 174.639 176.600 0.074 0.000 1.002 33 K CA -1.654 54.683 56.287 0.084 0.000 1.014 33 K CB 2.826 35.376 32.500 0.083 0.000 1.286 33 K HN 0.095 nan 8.250 nan 0.000 0.480 34 P HA -0.206 nan 4.420 nan 0.000 0.216 34 P C 0.312 177.472 177.300 -0.233 0.000 1.154 34 P CA 1.505 64.522 63.100 -0.139 0.000 0.865 34 P CB 0.092 31.618 31.700 -0.290 0.000 0.789 35 Y N -1.994 118.357 120.300 0.085 0.000 2.482 35 Y HA 0.098 4.648 4.550 -0.000 0.000 0.270 35 Y C 2.219 178.157 175.900 0.064 0.000 1.152 35 Y CA 0.333 58.481 58.100 0.080 0.000 1.292 35 Y CB -0.317 38.183 38.460 0.066 0.000 1.070 35 Y HN -0.040 nan 8.280 nan 0.000 0.528 36 E N 0.077 120.378 120.200 0.169 0.000 2.415 36 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 36 E C 1.695 178.339 176.600 0.073 0.000 1.007 36 E CA 0.708 57.174 56.400 0.110 0.000 0.890 36 E CB 0.082 29.837 29.700 0.092 0.000 0.891 36 E HN 0.300 nan 8.360 nan 0.000 0.496 37 G N 0.471 109.308 108.800 0.061 0.000 2.176 37 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 37 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 37 G C 0.111 175.041 174.900 0.050 0.000 1.024 37 G CA 0.675 45.800 45.100 0.042 0.000 0.755 37 G HN 0.262 nan 8.290 nan 0.000 0.507 38 T N -0.267 114.321 114.554 0.056 0.000 2.841 38 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 38 T C -0.113 174.631 174.700 0.072 0.000 1.000 38 T CA -0.230 61.904 62.100 0.058 0.000 0.977 38 T CB 2.426 71.315 68.868 0.034 0.000 0.979 38 T HN 0.526 nan 8.240 nan 0.000 0.446 42 N N 2.847 121.584 118.700 0.061 0.000 2.621 42 N HA 0.363 5.103 4.740 -0.000 0.000 0.237 42 N C -0.858 174.681 175.510 0.048 0.000 0.997 42 N CA -0.222 52.848 53.050 0.034 0.000 0.918 42 N CB 0.929 39.427 38.487 0.018 0.000 1.122 42 N HN 0.208 nan 8.380 nan 0.000 0.510 43 I N 1.765 122.381 120.570 0.077 0.000 2.331 43 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 43 I C 0.162 176.342 176.117 0.105 0.000 0.998 43 I CA -0.539 60.831 61.300 0.116 0.000 1.267 43 I CB 1.000 39.128 38.000 0.213 0.000 1.386 43 I HN 0.170 nan 8.210 nan 0.000 0.476 44 K N 5.933 126.392 120.400 0.098 0.000 2.292 44 K HA 0.406 4.726 4.320 -0.000 0.000 0.257 44 K C -1.116 175.565 176.600 0.136 0.000 0.940 44 K CA -0.717 55.621 56.287 0.086 0.000 0.811 44 K CB 2.128 34.649 32.500 0.036 0.000 1.120 44 K HN 0.334 nan 8.250 nan 0.000 0.428 45 V N 4.885 124.892 119.914 0.155 0.000 2.370 45 V HA 0.016 4.136 4.120 -0.000 0.000 0.257 45 V C 1.711 177.878 176.094 0.122 0.000 1.064 45 V CA 0.161 62.568 62.300 0.178 0.000 0.975 45 V CB 0.212 32.137 31.823 0.170 0.000 1.067 45 V HN 0.924 nan 8.190 nan 0.000 0.485 46 T N 1.494 116.123 114.554 0.124 0.000 2.985 46 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 46 T C 0.626 175.377 174.700 0.085 0.000 1.076 46 T CA 0.486 62.640 62.100 0.091 0.000 1.135 46 T CB 0.308 69.230 68.868 0.089 0.000 0.890 46 T HN 0.504 nan 8.240 nan 0.000 0.480 47 K N -0.460 120.001 120.400 0.102 0.000 2.525 47 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 47 K C 0.259 176.930 176.600 0.118 0.000 0.934 47 K CA -0.127 56.210 56.287 0.084 0.000 0.802 47 K CB 1.338 33.870 32.500 0.052 0.000 1.295 47 K HN 0.211 nan 8.250 nan 0.000 0.433 48 G N 1.561 110.433 108.800 0.119 0.000 2.143 48 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 48 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 48 G C 0.133 175.167 174.900 0.224 0.000 0.981 48 G CA -0.027 45.196 45.100 0.205 0.000 0.665 48 G HN 0.888 nan 8.290 nan 0.000 0.528 49 G N -0.417 108.448 108.800 0.109 0.000 2.441 49 G HA2 0.732 4.691 3.960 -0.000 0.000 0.334 49 G HA3 0.732 4.691 3.960 -0.000 0.000 0.334 49 G C -2.065 172.841 174.900 0.010 0.000 1.161 49 G CA -1.119 44.000 45.100 0.032 0.000 0.935 49 G HN 0.184 nan 8.290 nan 0.000 0.488 50 P HA 0.186 nan 4.420 nan 0.000 0.268 50 P C -0.070 177.122 177.300 -0.180 0.000 1.205 50 P CA -0.181 62.876 63.100 -0.072 0.000 0.771 50 P CB 0.645 32.303 31.700 -0.071 0.000 0.858 51 L N 5.523 126.558 121.223 -0.313 0.000 2.426 51 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 51 L C -0.944 175.504 176.870 -0.703 0.000 1.169 51 L CA -1.294 53.113 54.840 -0.722 0.000 0.836 51 L CB 0.242 41.562 42.059 -1.231 0.000 1.112 51 L HN 0.387 nan 8.230 nan 0.000 0.465 52 P HA -0.053 nan 4.420 nan 0.000 0.247 52 P C -0.579 176.567 177.300 -0.258 0.000 1.225 52 P CA 0.661 63.505 63.100 -0.426 0.000 0.768 52 P CB -0.193 31.284 31.700 -0.371 0.000 1.020 53 F N -2.960 116.838 119.950 -0.254 0.000 2.650 53 F HA 0.662 5.189 4.527 -0.000 0.000 0.320 53 F C -0.070 175.609 175.800 -0.202 0.000 1.091 53 F CA -2.208 55.642 58.000 -0.250 0.000 0.962 53 F CB 0.354 39.132 39.000 -0.369 0.000 1.363 53 F HN -0.402 nan 8.300 nan 0.000 0.482 54 S N 0.990 116.766 115.700 0.128 0.000 2.533 54 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 54 S C 0.649 175.327 174.600 0.130 0.000 1.304 54 S CA -0.378 57.867 58.200 0.074 0.000 1.063 54 S CB -0.157 63.048 63.200 0.007 0.000 0.881 54 S HN 0.661 nan 8.310 nan 0.000 0.493 55 F N 4.022 123.910 119.950 -0.105 0.000 2.408 55 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 55 F C 1.657 177.398 175.800 -0.099 0.000 1.090 55 F CA 1.390 59.239 58.000 -0.253 0.000 1.427 55 F CB -0.096 38.409 39.000 -0.825 0.000 1.070 55 F HN 0.662 nan 8.300 nan 0.000 0.549 56 D N 1.005 121.422 120.400 0.028 0.000 2.158 56 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 56 D C 2.298 178.772 176.300 0.289 0.000 0.995 56 D CA 2.056 56.117 54.000 0.101 0.000 0.846 56 D CB -0.566 40.150 40.800 -0.140 0.000 0.941 56 D HN 0.577 nan 8.370 nan 0.000 0.456 57 I N -2.134 118.511 120.570 0.125 0.000 2.756 57 I HA -0.108 4.062 4.170 -0.000 0.000 0.262 57 I C 1.942 178.093 176.117 0.056 0.000 1.225 57 I CA 0.766 62.205 61.300 0.231 0.000 1.472 57 I CB -0.264 37.724 38.000 -0.020 0.000 1.094 57 I HN -0.082 nan 8.210 nan 0.000 0.454 58 L N 0.473 121.556 121.223 -0.233 0.000 2.249 58 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 58 L C 2.599 179.324 176.870 -0.243 0.000 1.090 58 L CA 0.798 55.421 54.840 -0.362 0.000 0.802 58 L CB -0.919 40.614 42.059 -0.877 0.000 0.947 58 L HN 0.202 nan 8.230 nan 0.000 0.453 59 T N 1.390 115.823 114.554 -0.202 0.000 2.592 59 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 59 T C -0.530 174.206 174.700 0.060 0.000 1.060 59 T CA 2.134 64.264 62.100 0.051 0.000 1.167 59 T CB -1.301 67.717 68.868 0.250 0.000 0.863 59 T HN 0.286 nan 8.240 nan 0.000 0.431 60 P HA -0.056 nan 4.420 nan 0.000 0.226 60 P C 0.782 178.079 177.300 -0.005 0.000 1.146 60 P CA 0.942 63.985 63.100 -0.095 0.000 0.773 60 P CB -0.142 31.361 31.700 -0.327 0.000 0.772 61 N N -0.930 117.827 118.700 0.094 0.000 2.424 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.178 61 N C 0.957 176.622 175.510 0.258 0.000 1.060 61 N CA 0.283 53.485 53.050 0.254 0.000 0.901 61 N CB -0.189 38.428 38.487 0.217 0.000 0.979 61 N HN 0.233 nan 8.380 nan 0.000 0.451 67 V N -1.615 118.049 119.914 -0.415 0.000 3.241 67 V HA 0.186 4.306 4.120 -0.000 0.000 0.269 67 V C 2.055 177.715 176.094 -0.724 0.000 1.151 67 V CA 1.567 63.368 62.300 -0.831 0.000 1.158 67 V CB -1.135 29.704 31.823 -1.641 0.000 0.764 67 V HN 0.762 nan 8.190 nan 0.000 0.508 68 A N 0.327 123.062 122.820 -0.141 0.000 2.123 68 A HA 0.379 4.699 4.320 -0.000 0.000 0.214 68 A C 1.407 179.040 177.584 0.082 0.000 1.152 68 A CA 0.489 52.609 52.037 0.137 0.000 0.728 68 A CB -0.342 19.006 19.000 0.581 0.000 0.814 68 A HN 0.577 nan 8.150 nan 0.000 0.464 69 I N 1.707 122.302 120.570 0.041 0.000 2.234 69 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 69 I C -0.727 175.384 176.117 -0.010 0.000 1.131 69 I CA 0.162 61.481 61.300 0.032 0.000 1.335 69 I CB 0.088 38.137 38.000 0.082 0.000 1.511 69 I HN -0.043 nan 8.210 nan 0.000 0.588 70 T N 3.075 117.628 114.554 -0.000 0.000 2.952 70 T HA 0.183 4.533 4.350 -0.000 0.000 0.305 70 T C -0.299 174.444 174.700 0.072 0.000 1.064 70 T CA -0.773 61.332 62.100 0.008 0.000 1.008 70 T CB 2.367 71.222 68.868 -0.021 0.000 1.078 70 T HN 0.328 nan 8.240 nan 0.000 0.459 71 K N 3.114 123.533 120.400 0.031 0.000 2.278 71 K HA 0.203 4.523 4.320 -0.000 0.000 0.289 71 K C -1.096 175.516 176.600 0.019 0.000 1.080 71 K CA -0.235 56.090 56.287 0.062 0.000 0.934 71 K CB 0.036 32.563 32.500 0.046 0.000 1.093 71 K HN 0.518 nan 8.250 nan 0.000 0.459 72 Y N 3.267 123.568 120.300 0.001 0.000 2.404 72 Y HA 0.049 4.599 4.550 -0.000 0.000 0.344 72 Y C 0.951 176.838 175.900 -0.022 0.000 0.995 72 Y CA 0.254 58.336 58.100 -0.031 0.000 1.201 72 Y CB 0.936 39.371 38.460 -0.043 0.000 1.151 72 Y HN 0.662 nan 8.280 nan 0.000 0.517 73 T N -1.418 113.115 114.554 -0.035 0.000 2.889 73 T HA 0.401 4.750 4.350 -0.000 0.000 0.278 73 T C 0.527 175.216 174.700 -0.018 0.000 0.995 73 T CA -0.385 61.714 62.100 -0.001 0.000 0.966 73 T CB 1.160 70.019 68.868 -0.015 0.000 1.237 73 T HN 0.529 nan 8.240 nan 0.000 0.591 74 S N -0.454 115.269 115.700 0.038 0.000 3.533 74 S HA -0.130 4.340 4.470 -0.000 0.000 0.347 74 S C 1.433 176.106 174.600 0.120 0.000 1.101 74 S CA 1.384 59.646 58.200 0.103 0.000 1.009 74 S CB -2.065 61.244 63.200 0.182 0.000 0.916 74 S HN 2.279 nan 8.310 nan 0.000 0.496 75 G N -0.001 108.848 108.800 0.081 0.000 2.189 75 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 75 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 75 G C 0.144 175.076 174.900 0.054 0.000 0.975 75 G CA 0.347 45.493 45.100 0.077 0.000 0.644 75 G HN 0.814 nan 8.290 nan 0.000 0.537 76 I N 3.524 124.096 120.570 0.003 0.000 2.664 76 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 76 I C -1.146 174.952 176.117 -0.032 0.000 1.154 76 I CA -1.340 59.909 61.300 -0.084 0.000 1.402 76 I CB 0.354 38.157 38.000 -0.328 0.000 1.395 76 I HN -0.001 nan 8.210 nan 0.000 0.545 77 P HA -0.082 nan 4.420 nan 0.000 0.264 77 P C -0.635 176.448 177.300 -0.361 0.000 1.193 77 P CA 0.030 63.043 63.100 -0.145 0.000 0.763 77 P CB 0.640 32.282 31.700 -0.097 0.000 0.810 78 D N 2.558 122.670 120.400 -0.481 0.000 2.441 78 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 78 D C 0.919 176.883 176.300 -0.560 0.000 1.156 78 D CA -0.585 52.880 54.000 -0.891 0.000 0.896 78 D CB -0.131 40.273 40.800 -0.660 0.000 1.028 78 D HN 0.329 nan 8.370 nan 0.000 0.509 79 Y N 3.720 123.553 120.300 -0.779 0.000 2.207 79 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 79 Y C 1.116 176.484 175.900 -0.886 0.000 1.156 79 Y CA 1.748 59.363 58.100 -0.808 0.000 1.182 79 Y CB -0.008 37.839 38.460 -1.022 0.000 0.979 79 Y HN 0.362 nan 8.280 nan 0.000 0.521 80 F N -0.111 119.532 119.950 -0.512 0.000 2.149 80 F HA -0.045 4.482 4.527 -0.000 0.000 0.294 80 F C 2.209 177.683 175.800 -0.544 0.000 1.095 80 F CA 1.216 58.814 58.000 -0.670 0.000 1.276 80 F CB -0.503 38.126 39.000 -0.618 0.000 1.023 80 F HN -0.227 nan 8.300 nan 0.000 0.480 81 K N 0.227 120.528 120.400 -0.166 0.000 2.217 81 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 81 K C 1.833 178.376 176.600 -0.094 0.000 1.051 81 K CA 0.957 57.228 56.287 -0.026 0.000 0.952 81 K CB -0.283 32.240 32.500 0.040 0.000 0.736 81 K HN 0.399 nan 8.250 nan 0.000 0.453 82 Q N 0.019 119.682 119.800 -0.228 0.000 2.369 82 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 82 Q C 1.565 177.420 176.000 -0.241 0.000 0.963 82 Q CA 0.745 56.431 55.803 -0.196 0.000 0.894 82 Q CB 0.276 28.871 28.738 -0.239 0.000 0.965 82 Q HN 0.157 nan 8.270 nan 0.000 0.475 83 S N 0.033 115.495 115.700 -0.396 0.000 2.496 83 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 83 S C 0.317 174.798 174.600 -0.199 0.000 0.996 83 S CA 0.150 58.144 58.200 -0.342 0.000 0.927 83 S CB 0.040 63.031 63.200 -0.349 0.000 0.774 83 S HN 0.207 nan 8.310 nan 0.000 0.524 84 F N 2.514 122.497 119.950 0.056 0.000 2.450 84 F HA 0.185 4.712 4.527 -0.000 0.000 0.339 84 F C -0.827 174.987 175.800 0.023 0.000 1.146 84 F CA -2.052 55.978 58.000 0.051 0.000 1.267 84 F CB 0.366 39.406 39.000 0.065 0.000 1.178 84 F HN -0.023 nan 8.300 nan 0.000 0.585 85 P HA -0.046 nan 4.420 nan 0.000 0.236 85 P C 0.571 178.006 177.300 0.225 0.000 1.177 85 P CA 0.942 64.195 63.100 0.254 0.000 0.773 85 P CB 0.191 31.963 31.700 0.121 0.000 0.878 86 E N 0.440 120.723 120.200 0.138 0.000 2.160 86 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 86 E C 1.431 178.085 176.600 0.089 0.000 0.991 86 E CA 1.314 57.765 56.400 0.085 0.000 0.810 86 E CB -0.766 28.956 29.700 0.037 0.000 0.742 86 E HN 0.373 nan 8.360 nan 0.000 0.466 87 G N -0.433 108.433 108.800 0.110 0.000 2.615 87 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 87 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 87 G C -0.418 174.501 174.900 0.031 0.000 1.339 87 G CA -0.425 44.685 45.100 0.016 0.000 0.884 87 G HN 0.462 nan 8.290 nan 0.000 0.559 88 F N -2.941 117.041 119.950 0.054 0.000 2.900 88 F HA 0.827 5.354 4.527 -0.000 0.000 0.321 88 F C -0.205 175.688 175.800 0.155 0.000 1.160 88 F CA -0.154 57.892 58.000 0.077 0.000 0.890 88 F CB 1.046 40.087 39.000 0.068 0.000 1.334 88 F HN 1.557 nan 8.300 nan 0.000 0.459 89 T N -1.237 113.607 114.554 0.483 0.000 2.901 89 T HA 0.800 5.150 4.350 -0.000 0.000 0.293 89 T C -1.661 173.337 174.700 0.496 0.000 1.084 89 T CA -0.579 61.711 62.100 0.317 0.000 1.008 89 T CB 2.533 71.461 68.868 0.099 0.000 1.170 89 T HN 1.472 nan 8.240 nan 0.000 0.509 90 W N 0.931 122.365 121.300 0.222 0.000 3.107 90 W HA 0.722 5.382 4.660 -0.000 0.000 0.331 90 W C -1.345 175.156 176.519 -0.029 0.000 1.204 90 W CA -1.000 56.390 57.345 0.074 0.000 1.184 90 W CB 1.029 30.537 29.460 0.081 0.000 1.421 90 W HN 1.043 nan 8.180 nan 0.000 0.544 91 E N 2.275 122.582 120.200 0.178 0.000 2.343 91 E HA 0.820 5.170 4.350 -0.000 0.000 0.270 91 E C -1.261 175.426 176.600 0.146 0.000 0.895 91 E CA -1.192 55.242 56.400 0.058 0.000 0.767 91 E CB 3.595 33.292 29.700 -0.005 0.000 1.248 91 E HN 0.553 nan 8.360 nan 0.000 0.440 92 R N 0.860 121.440 120.500 0.132 0.000 2.664 92 R HA 0.366 4.705 4.340 -0.000 0.000 0.266 92 R C -1.736 174.610 176.300 0.076 0.000 1.046 92 R CA -0.410 55.755 56.100 0.107 0.000 0.885 92 R CB 2.471 32.901 30.300 0.216 0.000 1.254 92 R HN 0.661 nan 8.270 nan 0.000 0.465 93 T N 1.840 116.411 114.554 0.029 0.000 2.848 93 T HA 0.392 4.741 4.350 -0.000 0.000 0.285 93 T C -1.116 173.583 174.700 -0.001 0.000 0.995 93 T CA -0.379 61.750 62.100 0.049 0.000 0.970 93 T CB 1.780 70.684 68.868 0.060 0.000 0.976 93 T HN 0.473 nan 8.240 nan 0.000 0.441 94 T N 3.648 118.222 114.554 0.033 0.000 2.758 94 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 94 T C -0.275 174.359 174.700 -0.110 0.000 0.981 94 T CA -0.478 61.587 62.100 -0.059 0.000 0.965 94 T CB 0.220 69.084 68.868 -0.007 0.000 0.927 94 T HN 0.301 nan 8.240 nan 0.000 0.448 95 I N 4.068 124.491 120.570 -0.245 0.000 2.328 95 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 95 I C -0.373 175.529 176.117 -0.359 0.000 1.012 95 I CA -0.726 60.326 61.300 -0.414 0.000 1.195 95 I CB 0.206 38.007 38.000 -0.333 0.000 1.350 95 I HN 0.530 nan 8.210 nan 0.000 0.464 96 Y N 3.896 123.982 120.300 -0.356 0.000 2.301 96 Y HA 0.129 4.679 4.550 -0.000 0.000 0.328 96 Y C 1.769 177.558 175.900 -0.187 0.000 1.242 96 Y CA -0.339 57.645 58.100 -0.193 0.000 1.323 96 Y CB 0.832 39.172 38.460 -0.201 0.000 1.266 96 Y HN 0.686 nan 8.280 nan 0.000 0.527 97 E N -0.309 119.920 120.200 0.048 0.000 2.338 97 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 97 E C 0.089 176.698 176.600 0.016 0.000 1.007 97 E CA 1.372 57.783 56.400 0.018 0.000 0.849 97 E CB -0.177 29.545 29.700 0.036 0.000 0.774 97 E HN 0.727 nan 8.360 nan 0.000 0.506 98 D N -0.215 120.200 120.400 0.026 0.000 2.395 98 D HA 0.146 4.786 4.640 -0.000 0.000 0.226 98 D C 1.171 177.449 176.300 -0.037 0.000 1.146 98 D CA 0.224 54.225 54.000 0.001 0.000 0.830 98 D CB 0.413 41.219 40.800 0.010 0.000 0.958 98 D HN 0.319 nan 8.370 nan 0.000 0.501 99 G N -0.750 108.010 108.800 -0.066 0.000 2.175 99 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 99 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 99 G C 0.474 175.304 174.900 -0.118 0.000 0.982 99 G CA -0.016 45.055 45.100 -0.049 0.000 0.641 99 G HN 0.828 nan 8.290 nan 0.000 0.527 100 A N -0.381 122.232 122.820 -0.344 0.000 2.340 100 A HA 0.782 5.102 4.320 -0.000 0.000 0.268 100 A C -0.499 176.785 177.584 -0.499 0.000 1.100 100 A CA -0.086 51.550 52.037 -0.668 0.000 0.803 100 A CB 0.560 18.465 19.000 -1.825 0.000 1.043 100 A HN 0.752 nan 8.150 nan 0.000 0.488 101 Y N -0.128 119.989 120.300 -0.305 0.000 2.499 101 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 101 Y C -0.362 175.582 175.900 0.074 0.000 0.987 101 Y CA -0.658 57.417 58.100 -0.040 0.000 1.044 101 Y CB 2.317 40.766 38.460 -0.019 0.000 1.245 101 Y HN 0.653 nan 8.280 nan 0.000 0.461 102 L N 2.403 123.808 121.223 0.303 0.000 2.482 102 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 102 L C -1.242 175.754 176.870 0.211 0.000 0.967 102 L CA -0.142 54.878 54.840 0.300 0.000 0.851 102 L CB 1.576 43.873 42.059 0.397 0.000 1.242 102 L HN 0.658 nan 8.230 nan 0.000 0.404 103 T N 2.261 116.912 114.554 0.161 0.000 2.794 103 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 103 T C -0.385 174.359 174.700 0.074 0.000 0.987 103 T CA -0.342 61.822 62.100 0.107 0.000 0.993 103 T CB 1.568 70.481 68.868 0.075 0.000 0.939 103 T HN 0.550 nan 8.240 nan 0.000 0.449 104 T N 2.984 117.571 114.554 0.056 0.000 2.887 104 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 104 T C -0.840 173.764 174.700 -0.160 0.000 1.021 104 T CA -0.840 61.242 62.100 -0.029 0.000 1.000 104 T CB 1.876 70.762 68.868 0.030 0.000 1.034 104 T HN 0.477 nan 8.240 nan 0.000 0.467 105 Q N 2.061 121.701 119.800 -0.267 0.000 2.285 105 Q HA 0.507 4.847 4.340 -0.000 0.000 0.269 105 Q C -1.526 174.187 176.000 -0.479 0.000 1.030 105 Q CA -0.612 54.998 55.803 -0.321 0.000 0.788 105 Q CB 1.592 30.228 28.738 -0.170 0.000 1.266 105 Q HN 0.558 nan 8.270 nan 0.000 0.438 106 Q N 2.645 122.011 119.800 -0.724 0.000 2.359 106 Q HA 0.426 4.766 4.340 -0.000 0.000 0.274 106 Q C -1.600 174.142 176.000 -0.430 0.000 1.074 106 Q CA -0.426 54.949 55.803 -0.714 0.000 0.810 106 Q CB 2.188 30.121 28.738 -1.342 0.000 1.342 106 Q HN 0.903 nan 8.270 nan 0.000 0.427 107 E N 1.574 121.648 120.200 -0.210 0.000 2.222 107 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 107 E C -1.426 175.148 176.600 -0.044 0.000 0.884 107 E CA -0.389 55.952 56.400 -0.098 0.000 0.764 107 E CB 1.778 31.442 29.700 -0.060 0.000 1.169 107 E HN 0.492 nan 8.360 nan 0.000 0.413 108 T N 4.491 118.962 114.554 -0.138 0.000 2.812 108 T HA 0.393 4.743 4.350 -0.000 0.000 0.282 108 T C -1.029 173.585 174.700 -0.144 0.000 0.990 108 T CA -0.842 61.181 62.100 -0.127 0.000 0.960 108 T CB 0.962 69.532 68.868 -0.497 0.000 0.948 108 T HN 0.480 nan 8.240 nan 0.000 0.438 109 K N 1.796 122.213 120.400 0.028 0.000 2.435 109 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 109 K C -1.539 175.088 176.600 0.046 0.000 0.954 109 K CA -1.201 55.116 56.287 0.049 0.000 0.820 109 K CB 1.813 34.327 32.500 0.023 0.000 1.292 109 K HN 0.331 nan 8.250 nan 0.000 0.436 110 L N 2.378 123.615 121.223 0.022 0.000 2.301 110 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 110 L C -1.291 175.533 176.870 -0.076 0.000 1.022 110 L CA -0.076 54.687 54.840 -0.128 0.000 0.854 110 L CB 0.883 42.706 42.059 -0.393 0.000 1.226 110 L HN 0.765 nan 8.230 nan 0.000 0.429 111 D N 4.456 124.818 120.400 -0.064 0.000 2.456 111 D HA 0.531 5.171 4.640 -0.000 0.000 0.219 111 D C 0.909 177.179 176.300 -0.050 0.000 1.126 111 D CA 0.978 54.954 54.000 -0.040 0.000 0.890 111 D CB 0.696 41.483 40.800 -0.023 0.000 1.025 111 D HN 0.822 nan 8.370 nan 0.000 0.511 112 G N 4.993 113.764 108.800 -0.049 0.000 2.595 112 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.297 112 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.297 112 G C 0.624 175.482 174.900 -0.069 0.000 1.181 112 G CA 0.239 45.312 45.100 -0.046 0.000 0.963 112 G HN 0.595 nan 8.290 nan 0.000 0.541 113 N N -0.102 118.560 118.700 -0.062 0.000 2.416 113 N HA 0.408 5.148 4.740 -0.000 0.000 0.267 113 N C -0.675 174.788 175.510 -0.078 0.000 1.294 113 N CA 0.182 53.190 53.050 -0.071 0.000 0.891 113 N CB 0.279 38.741 38.487 -0.041 0.000 1.238 113 N HN 0.692 nan 8.380 nan 0.000 0.508 114 C N 1.516 120.762 119.300 -0.089 0.000 2.397 114 C HA 0.478 4.937 4.460 -0.000 0.000 0.325 114 C C -0.298 174.619 174.990 -0.122 0.000 1.201 114 C CA -0.771 58.192 59.018 -0.092 0.000 1.377 114 C CB -0.203 27.502 27.740 -0.060 0.000 2.038 114 C HN 0.246 nan 8.230 nan 0.000 0.457 115 L N 6.115 127.240 121.223 -0.162 0.000 2.331 115 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 115 L C -0.236 176.475 176.870 -0.264 0.000 1.106 115 L CA -0.191 54.537 54.840 -0.187 0.000 0.824 115 L CB 1.341 43.290 42.059 -0.183 0.000 1.142 115 L HN 0.425 nan 8.230 nan 0.000 0.443 116 V N 3.973 123.808 119.914 -0.132 0.000 2.448 116 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 116 V C -0.670 175.502 176.094 0.129 0.000 1.025 116 V CA -0.596 61.675 62.300 -0.048 0.000 0.859 116 V CB 1.378 33.236 31.823 0.057 0.000 0.988 116 V HN 0.443 nan 8.190 nan 0.000 0.431 117 Y N 3.208 123.589 120.300 0.136 0.000 2.335 117 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 117 Y C 0.489 176.482 175.900 0.155 0.000 0.977 117 Y CA -0.962 57.212 58.100 0.123 0.000 1.114 117 Y CB 1.713 40.258 38.460 0.141 0.000 1.182 117 Y HN 0.525 nan 8.280 nan 0.000 0.463 118 N N 5.238 124.078 118.700 0.232 0.000 2.479 118 N HA 0.446 5.186 4.740 -0.000 0.000 0.261 118 N C -1.244 174.286 175.510 0.034 0.000 0.979 118 N CA -0.303 52.831 53.050 0.141 0.000 0.930 118 N CB 1.881 40.398 38.487 0.050 0.000 1.172 118 N HN 0.591 nan 8.380 nan 0.000 0.499 119 I N 1.762 122.363 120.570 0.053 0.000 2.433 119 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 119 I C 0.026 176.122 176.117 -0.035 0.000 1.001 119 I CA -0.633 60.646 61.300 -0.035 0.000 1.119 119 I CB 1.737 39.752 38.000 0.025 0.000 1.289 119 I HN 0.034 nan 8.210 nan 0.000 0.438 120 K N 6.915 127.262 120.400 -0.088 0.000 2.324 120 K HA 0.761 5.081 4.320 -0.000 0.000 0.253 120 K C -1.166 175.398 176.600 -0.060 0.000 0.932 120 K CA -0.659 55.586 56.287 -0.071 0.000 0.799 120 K CB 2.806 35.262 32.500 -0.073 0.000 1.154 120 K HN 0.474 nan 8.250 nan 0.000 0.425 121 I N 3.298 123.841 120.570 -0.044 0.000 2.686 121 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 121 I C -1.121 175.008 176.117 0.020 0.000 1.114 121 I CA -0.904 60.402 61.300 0.011 0.000 1.038 121 I CB 2.020 40.074 38.000 0.089 0.000 1.238 121 I HN 0.343 nan 8.210 nan 0.000 0.420 122 L N 4.586 125.848 121.223 0.064 0.000 2.441 122 L HA 0.704 5.044 4.340 -0.000 0.000 0.270 122 L C -0.271 176.682 176.870 0.138 0.000 0.973 122 L CA -0.404 54.485 54.840 0.082 0.000 0.842 122 L CB 2.050 44.141 42.059 0.053 0.000 1.239 122 L HN 0.727 nan 8.230 nan 0.000 0.406 123 G N 1.532 110.437 108.800 0.176 0.000 2.519 123 G HA2 0.734 4.694 3.960 -0.000 0.000 0.307 123 G HA3 0.734 4.694 3.960 -0.000 0.000 0.307 123 G C -0.943 174.128 174.900 0.284 0.000 1.266 123 G CA -0.550 44.718 45.100 0.280 0.000 0.970 123 G HN 0.813 nan 8.290 nan 0.000 0.481 124 C N -0.007 119.478 119.300 0.309 0.000 3.318 124 C HA 0.747 5.207 4.460 -0.000 0.000 0.322 124 C C 0.324 175.404 174.990 0.149 0.000 1.398 124 C CA -0.989 58.166 59.018 0.227 0.000 1.339 124 C CB 1.298 29.113 27.740 0.126 0.000 1.668 124 C HN 0.852 nan 8.230 nan 0.000 0.462 125 N N -0.950 117.829 118.700 0.132 0.000 2.708 125 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 125 N C -0.721 174.789 175.510 -0.000 0.000 1.123 125 N CA 1.193 54.282 53.050 0.066 0.000 0.739 125 N CB -1.666 36.857 38.487 0.060 0.000 1.113 125 N HN 0.805 nan 8.380 nan 0.000 0.561 126 F N 2.060 122.007 119.950 -0.005 0.000 2.506 126 F HA 0.189 4.716 4.527 -0.000 0.000 0.371 126 F C -1.196 174.589 175.800 -0.025 0.000 1.078 126 F CA -1.499 56.465 58.000 -0.060 0.000 1.195 126 F CB 0.296 39.221 39.000 -0.126 0.000 1.099 126 F HN -0.089 nan 8.300 nan 0.000 0.548 127 P HA 0.003 nan 4.420 nan 0.000 0.267 127 P C -2.011 175.341 177.300 0.088 0.000 1.205 127 P CA -1.151 61.995 63.100 0.076 0.000 0.765 127 P CB 0.597 32.322 31.700 0.041 0.000 0.828 128 P HA -0.160 nan 4.420 nan 0.000 0.219 128 P C 0.554 177.880 177.300 0.042 0.000 1.146 128 P CA 1.394 64.530 63.100 0.060 0.000 0.808 128 P CB 0.176 31.907 31.700 0.053 0.000 0.779 129 N N -0.444 118.278 118.700 0.036 0.000 2.230 129 N HA 0.093 4.833 4.740 -0.000 0.000 0.202 129 N C 1.172 176.696 175.510 0.022 0.000 1.119 129 N CA 0.175 53.240 53.050 0.024 0.000 0.851 129 N CB 0.400 38.899 38.487 0.020 0.000 0.990 129 N HN 0.140 nan 8.380 nan 0.000 0.497 130 G N 1.798 110.617 108.800 0.032 0.000 2.599 130 G HA2 0.164 4.124 3.960 -0.000 0.000 0.264 130 G HA3 0.164 4.124 3.960 -0.000 0.000 0.264 130 G C -1.153 173.757 174.900 0.017 0.000 1.200 130 G CA -0.797 44.320 45.100 0.028 0.000 0.896 130 G HN -0.057 nan 8.290 nan 0.000 0.536 131 P HA -0.068 nan 4.420 nan 0.000 0.220 131 P C 1.149 178.435 177.300 -0.024 0.000 1.148 131 P CA 0.370 63.461 63.100 -0.016 0.000 0.803 131 P CB 0.103 31.786 31.700 -0.030 0.000 0.782 135 K N 1.052 121.441 120.400 -0.018 0.000 3.150 135 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 135 K C 0.170 176.755 176.600 -0.026 0.000 1.028 135 K CA 0.951 57.226 56.287 -0.020 0.000 0.753 135 K CB -0.908 31.579 32.500 -0.021 0.000 1.288 135 K HN 0.165 nan 8.250 nan 0.000 0.473 136 K N 0.152 120.531 120.400 -0.034 0.000 2.387 136 K HA 0.018 4.337 4.320 -0.000 0.000 0.203 136 K C 0.505 177.067 176.600 -0.064 0.000 1.030 136 K CA 0.331 56.593 56.287 -0.042 0.000 1.099 136 K CB 0.842 33.321 32.500 -0.036 0.000 0.863 136 K HN 0.415 nan 8.250 nan 0.000 0.529 137 T N -1.042 113.464 114.554 -0.080 0.000 2.922 137 T HA 0.231 4.581 4.350 -0.000 0.000 0.285 137 T C 0.247 174.879 174.700 -0.115 0.000 1.005 137 T CA -0.704 61.318 62.100 -0.129 0.000 1.061 137 T CB 1.390 70.144 68.868 -0.190 0.000 1.007 137 T HN 0.034 nan 8.240 nan 0.000 0.502 138 Q N 1.194 120.912 119.800 -0.137 0.000 2.470 138 Q HA 0.500 4.840 4.340 -0.000 0.000 0.389 138 Q C 0.453 176.398 176.000 -0.093 0.000 0.888 138 Q CA -0.783 54.967 55.803 -0.089 0.000 1.106 138 Q CB 0.794 29.491 28.738 -0.069 0.000 1.368 138 Q HN 1.311 nan 8.270 nan 0.000 0.403 139 G N 0.429 109.141 108.800 -0.148 0.000 2.730 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 139 G C -1.166 173.619 174.900 -0.191 0.000 1.343 139 G CA -1.095 43.935 45.100 -0.116 0.000 0.826 139 G HN 0.306 nan 8.290 nan 0.000 0.582 140 W N 0.321 121.650 121.300 0.048 0.000 2.303 140 W HA 0.609 5.269 4.660 -0.000 0.000 0.334 140 W C 0.656 177.193 176.519 0.029 0.000 1.197 140 W CA -0.245 57.125 57.345 0.042 0.000 1.262 140 W CB 1.064 30.531 29.460 0.011 0.000 1.153 140 W HN 0.805 nan 8.180 nan 0.000 0.596 141 E N 3.478 123.876 120.200 0.330 0.000 2.349 141 E HA 0.285 4.635 4.350 -0.000 0.000 0.262 141 E C -1.981 174.697 176.600 0.130 0.000 1.088 141 E CA -1.820 54.696 56.400 0.193 0.000 0.899 141 E CB 0.357 30.158 29.700 0.168 0.000 1.044 141 E HN -0.020 nan 8.360 nan 0.000 0.420 142 P HA 0.031 nan 4.420 nan 0.000 0.270 142 P C -0.513 176.788 177.300 0.001 0.000 1.223 142 P CA -0.282 62.815 63.100 -0.005 0.000 0.785 142 P CB 0.329 32.025 31.700 -0.006 0.000 0.923 143 C N -0.279 119.011 119.300 -0.016 0.000 3.285 143 C HA 0.771 5.231 4.460 -0.000 0.000 0.320 143 C C -0.595 174.402 174.990 0.012 0.000 1.411 143 C CA -0.827 58.192 59.018 0.000 0.000 1.429 143 C CB 1.331 29.067 27.740 -0.007 0.000 1.812 143 C HN 0.776 nan 8.230 nan 0.000 0.454 144 C N 1.780 121.087 119.300 0.011 0.000 2.381 144 C HA 0.701 5.161 4.460 -0.000 0.000 0.328 144 C C -0.124 174.898 174.990 0.054 0.000 1.190 144 C CA 0.182 59.217 59.018 0.027 0.000 1.369 144 C CB -0.190 27.550 27.740 0.001 0.000 2.029 144 C HN 1.096 nan 8.230 nan 0.000 0.448 148 Y N -1.907 118.192 120.300 -0.335 0.000 2.592 148 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 148 Y C -0.410 175.436 175.900 -0.091 0.000 1.136 148 Y CA -1.208 56.816 58.100 -0.126 0.000 1.042 148 Y CB 1.137 39.643 38.460 0.075 0.000 1.325 148 Y HN 0.544 nan 8.280 nan 0.000 0.457 149 T N 0.416 115.000 114.554 0.049 0.000 2.913 149 T HA 0.723 5.073 4.350 -0.000 0.000 0.287 149 T C -0.495 174.251 174.700 0.076 0.000 1.008 149 T CA -0.675 61.403 62.100 -0.037 0.000 1.067 149 T CB 1.742 70.593 68.868 -0.029 0.000 0.996 149 T HN 1.018 nan 8.240 nan 0.000 0.513 150 R N 0.988 121.495 120.500 0.011 0.000 2.633 150 R HA 0.238 4.578 4.340 -0.000 0.000 0.256 150 R C -1.256 175.054 176.300 0.017 0.000 1.131 150 R CA -0.355 55.778 56.100 0.055 0.000 0.994 150 R CB 0.910 31.279 30.300 0.116 0.000 1.261 150 R HN 0.865 nan 8.270 nan 0.000 0.446 151 D N 2.940 123.356 120.400 0.025 0.000 2.811 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.231 151 D C 0.692 177.000 176.300 0.014 0.000 1.157 151 D CA 2.002 56.013 54.000 0.019 0.000 0.716 151 D CB -0.930 39.881 40.800 0.018 0.000 1.077 151 D HN 1.092 nan 8.370 nan 0.000 0.428 152 G N -1.943 106.863 108.800 0.010 0.000 2.176 152 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 152 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 152 G C 0.450 175.362 174.900 0.020 0.000 0.979 152 G CA 1.098 46.208 45.100 0.018 0.000 0.641 152 G HN 1.197 nan 8.290 nan 0.000 0.530 153 V N -2.598 117.302 119.914 -0.023 0.000 3.181 153 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 153 V C 0.064 176.002 176.094 -0.259 0.000 1.173 153 V CA -1.409 60.852 62.300 -0.066 0.000 1.052 153 V CB 2.006 33.822 31.823 -0.012 0.000 1.123 153 V HN 0.809 nan 8.190 nan 0.000 0.454 154 L N 1.366 122.299 121.223 -0.483 0.000 2.282 154 L HA 0.740 5.080 4.340 -0.000 0.000 0.288 154 L C -0.257 176.438 176.870 -0.291 0.000 1.033 154 L CA 0.191 54.685 54.840 -0.575 0.000 0.807 154 L CB 0.585 41.961 42.059 -1.139 0.000 1.209 154 L HN 0.980 nan 8.230 nan 0.000 0.423 155 C N 2.932 121.966 119.300 -0.443 0.000 2.358 155 C HA 0.967 5.427 4.460 -0.000 0.000 0.354 155 C C 0.585 175.224 174.990 -0.585 0.000 1.183 155 C CA -0.402 58.294 59.018 -0.536 0.000 2.150 155 C CB 0.928 28.188 27.740 -0.801 0.000 2.361 155 C HN 0.997 nan 8.230 nan 0.000 0.535 156 G N 1.100 109.696 108.800 -0.340 0.000 2.746 156 G HA2 0.629 4.589 3.960 -0.000 0.000 0.297 156 G HA3 0.629 4.589 3.960 -0.000 0.000 0.297 156 G C -2.012 172.853 174.900 -0.058 0.000 1.426 156 G CA -0.227 44.776 45.100 -0.161 0.000 0.989 156 G HN 0.691 nan 8.290 nan 0.000 0.520 157 Q N 0.198 120.027 119.800 0.049 0.000 2.305 157 Q HA 0.652 4.992 4.340 -0.000 0.000 0.271 157 Q C -1.208 174.859 176.000 0.113 0.000 1.046 157 Q CA -0.715 55.176 55.803 0.146 0.000 0.798 157 Q CB 2.940 31.858 28.738 0.299 0.000 1.286 157 Q HN 0.558 nan 8.270 nan 0.000 0.435 158 T N 1.853 116.476 114.554 0.116 0.000 2.912 158 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 158 T C -0.442 174.289 174.700 0.053 0.000 1.052 158 T CA -0.616 61.514 62.100 0.049 0.000 0.996 158 T CB 1.260 70.114 68.868 -0.023 0.000 1.070 158 T HN 0.326 nan 8.240 nan 0.000 0.465 162 L N 2.841 124.109 121.223 0.075 0.000 2.290 162 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 162 L C 0.285 177.071 176.870 -0.141 0.000 1.078 162 L CA -0.482 54.134 54.840 -0.373 0.000 0.815 162 L CB 1.292 42.963 42.059 -0.646 0.000 1.162 162 L HN 0.750 nan 8.230 nan 0.000 0.435 163 K N 2.951 123.242 120.400 -0.182 0.000 2.368 163 K HA 0.269 4.589 4.320 -0.000 0.000 0.282 163 K C -0.816 175.635 176.600 -0.249 0.000 1.035 163 K CA -0.496 55.620 56.287 -0.285 0.000 0.973 163 K CB 0.823 33.212 32.500 -0.184 0.000 0.957 163 K HN 0.516 nan 8.250 nan 0.000 0.474 164 C N 1.606 120.748 119.300 -0.263 0.000 2.454 164 C HA 0.372 4.832 4.460 -0.000 0.000 0.336 164 C C 1.821 176.730 174.990 -0.135 0.000 1.189 164 C CA -0.637 58.283 59.018 -0.163 0.000 1.877 164 C CB 1.108 28.774 27.740 -0.123 0.000 2.348 164 C HN 0.990 nan 8.230 nan 0.000 0.508 165 A N 1.389 124.154 122.820 -0.092 0.000 2.019 165 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 165 A C 1.598 179.147 177.584 -0.060 0.000 1.164 165 A CA 2.175 54.170 52.037 -0.069 0.000 0.644 165 A CB -0.391 18.579 19.000 -0.051 0.000 0.805 165 A HN 0.966 nan 8.150 nan 0.000 0.449 166 D N -2.243 118.122 120.400 -0.059 0.000 2.319 166 D HA 0.292 4.932 4.640 -0.000 0.000 0.230 166 D C 1.119 177.389 176.300 -0.049 0.000 1.094 166 D CA 0.861 54.835 54.000 -0.044 0.000 0.856 166 D CB -0.494 40.287 40.800 -0.032 0.000 0.915 166 D HN 0.691 nan 8.370 nan 0.000 0.517 167 G N -0.277 108.477 108.800 -0.077 0.000 2.217 167 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 167 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 167 G C 0.349 175.186 174.900 -0.106 0.000 0.990 167 G CA -0.076 44.975 45.100 -0.081 0.000 0.627 167 G HN 0.432 nan 8.290 nan 0.000 0.522 168 N N 0.504 119.145 118.700 -0.098 0.000 2.379 168 N HA 0.428 5.167 4.740 -0.000 0.000 0.260 168 N C -0.596 174.806 175.510 -0.180 0.000 1.254 168 N CA 0.047 53.058 53.050 -0.066 0.000 0.958 168 N CB 0.300 38.777 38.487 -0.017 0.000 1.208 168 N HN 0.328 nan 8.380 nan 0.000 0.532 169 H N 0.839 119.908 119.070 -0.001 0.000 2.529 169 H HA 0.258 4.814 4.556 -0.000 0.000 0.348 169 H C -0.725 174.612 175.328 0.015 0.000 1.079 169 H CA -0.641 55.407 56.048 0.001 0.000 1.198 169 H CB 2.024 31.795 29.762 0.015 0.000 1.521 169 H HN 0.252 nan 8.280 nan 0.000 0.514 170 L N 4.262 125.553 121.223 0.113 0.000 2.255 170 L HA 0.214 4.554 4.340 -0.000 0.000 0.289 170 L C 0.475 177.448 176.870 0.172 0.000 1.046 170 L CA -0.268 54.644 54.840 0.121 0.000 0.816 170 L CB 0.656 42.775 42.059 0.100 0.000 1.197 170 L HN 0.652 nan 8.230 nan 0.000 0.427 171 T N 2.011 116.652 114.554 0.145 0.000 2.934 171 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 171 T C 0.062 174.789 174.700 0.045 0.000 1.005 171 T CA -0.244 61.925 62.100 0.115 0.000 1.041 171 T CB 1.244 70.148 68.868 0.060 0.000 1.042 171 T HN 0.953 nan 8.240 nan 0.000 0.505 172 C N 0.878 120.160 119.300 -0.030 0.000 3.288 172 C HA 0.824 5.284 4.460 -0.000 0.000 0.318 172 C C -1.202 173.737 174.990 -0.086 0.000 1.356 172 C CA -1.025 57.864 59.018 -0.215 0.000 1.359 172 C CB 0.645 27.947 27.740 -0.730 0.000 1.688 172 C HN 1.215 nan 8.230 nan 0.000 0.467 173 H N 0.931 119.869 119.070 -0.219 0.000 2.589 173 H HA 0.815 5.371 4.556 -0.000 0.000 0.335 173 H C -1.582 173.661 175.328 -0.140 0.000 1.019 173 H CA -0.899 55.066 56.048 -0.138 0.000 1.213 173 H CB 1.051 30.759 29.762 -0.091 0.000 1.472 173 H HN 0.696 nan 8.280 nan 0.000 0.508 174 L N 5.575 126.853 121.223 0.090 0.000 2.295 174 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 174 L C 0.127 176.917 176.870 -0.133 0.000 1.035 174 L CA -0.208 54.578 54.840 -0.090 0.000 0.806 174 L CB 1.221 43.222 42.059 -0.098 0.000 1.214 174 L HN 0.589 nan 8.230 nan 0.000 0.426 175 R N 1.895 122.277 120.500 -0.197 0.000 2.422 175 R HA 0.655 4.995 4.340 -0.000 0.000 0.307 175 R C -1.043 175.178 176.300 -0.132 0.000 1.004 175 R CA -0.515 55.485 56.100 -0.167 0.000 0.882 175 R CB 1.631 31.799 30.300 -0.220 0.000 1.164 175 R HN 0.550 nan 8.270 nan 0.000 0.489 176 T N 0.939 115.389 114.554 -0.173 0.000 2.887 176 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 176 T C -0.254 174.229 174.700 -0.361 0.000 1.021 176 T CA -0.604 61.319 62.100 -0.296 0.000 1.000 176 T CB 2.157 70.708 68.868 -0.528 0.000 1.034 176 T HN 0.278 nan 8.240 nan 0.000 0.467 177 T N 2.564 116.908 114.554 -0.350 0.000 2.840 177 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 177 T C -1.240 173.306 174.700 -0.257 0.000 0.991 177 T CA -0.499 61.452 62.100 -0.249 0.000 0.964 177 T CB 0.308 69.119 68.868 -0.096 0.000 0.954 177 T HN 0.432 nan 8.240 nan 0.000 0.438 178 Y N 2.275 122.588 120.300 0.022 0.000 2.328 178 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 178 Y C 0.974 176.974 175.900 0.166 0.000 1.008 178 Y CA -1.013 57.178 58.100 0.152 0.000 1.129 178 Y CB 1.107 39.615 38.460 0.081 0.000 1.185 178 Y HN 0.290 nan 8.280 nan 0.000 0.476 179 R N 2.064 122.802 120.500 0.396 0.000 2.320 179 R HA 0.348 4.688 4.340 -0.000 0.000 0.319 179 R C -0.355 176.124 176.300 0.298 0.000 0.969 179 R CA -0.585 55.697 56.100 0.304 0.000 0.857 179 R CB 1.736 32.151 30.300 0.191 0.000 1.160 179 R HN 0.619 nan 8.270 nan 0.000 0.491 180 S N 1.411 117.224 115.700 0.188 0.000 2.593 180 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 180 S C 0.806 175.424 174.600 0.029 0.000 1.334 180 S CA -0.203 57.968 58.200 -0.049 0.000 1.015 180 S CB 0.701 63.617 63.200 -0.473 0.000 0.912 180 S HN 0.579 nan 8.310 nan 0.000 0.541 181 K N 1.332 121.743 120.400 0.019 0.000 2.387 181 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 181 K C 0.126 176.721 176.600 -0.009 0.000 1.022 181 K CA 0.166 56.466 56.287 0.022 0.000 1.128 181 K CB 0.264 32.785 32.500 0.034 0.000 0.853 181 K HN 0.424 nan 8.250 nan 0.000 0.523 182 K N 0.814 121.184 120.400 -0.049 0.000 2.095 182 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 182 K C -0.421 176.156 176.600 -0.038 0.000 0.977 182 K CA -0.571 55.685 56.287 -0.052 0.000 0.900 182 K CB 1.609 34.054 32.500 -0.092 0.000 1.060 182 K HN -0.034 nan 8.250 nan 0.000 0.449 183 A N 1.161 123.967 122.820 -0.023 0.000 2.440 183 A HA 0.287 4.606 4.320 -0.000 0.000 0.251 183 A C 1.183 178.758 177.584 -0.014 0.000 1.089 183 A CA 0.456 52.486 52.037 -0.010 0.000 0.779 183 A CB 0.423 19.420 19.000 -0.005 0.000 1.022 183 A HN 0.905 nan 8.150 nan 0.000 0.492 184 A N 2.612 125.434 122.820 0.003 0.000 1.958 184 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 184 A C 1.892 179.477 177.584 0.001 0.000 1.178 184 A CA 2.400 54.444 52.037 0.012 0.000 0.642 184 A CB -0.572 18.444 19.000 0.027 0.000 0.816 184 A HN 1.043 nan 8.150 nan 0.000 0.453 185 K N 0.105 120.505 120.400 -0.000 0.000 2.519 185 K HA 0.211 4.531 4.320 -0.000 0.000 0.196 185 K C 1.051 177.645 176.600 -0.010 0.000 1.041 185 K CA 1.455 57.741 56.287 -0.002 0.000 0.954 185 K CB -0.598 31.902 32.500 -0.000 0.000 0.774 185 K HN 0.325 nan 8.250 nan 0.000 0.480 186 A N 0.126 122.934 122.820 -0.019 0.000 2.390 186 A HA 0.365 4.685 4.320 -0.000 0.000 0.232 186 A C -0.400 177.156 177.584 -0.046 0.000 1.233 186 A CA -0.363 51.657 52.037 -0.028 0.000 0.907 186 A CB 0.119 19.101 19.000 -0.029 0.000 0.967 186 A HN 0.156 nan 8.150 nan 0.000 0.512 187 L N -0.704 120.491 121.223 -0.047 0.000 2.342 187 L HA 0.677 5.016 4.340 -0.000 0.000 0.271 187 L C 0.574 177.423 176.870 -0.034 0.000 1.008 187 L CA -0.073 54.727 54.840 -0.067 0.000 0.818 187 L CB 1.136 43.140 42.059 -0.091 0.000 1.296 187 L HN 0.379 nan 8.230 nan 0.000 0.427 191 P HA 0.298 nan 4.420 nan 0.000 0.277 191 P C -0.303 177.204 177.300 0.345 0.000 1.271 191 P CA -0.497 62.741 63.100 0.229 0.000 0.795 191 P CB 0.735 32.584 31.700 0.249 0.000 1.101 192 F N 2.343 122.399 119.950 0.177 0.000 2.607 192 F HA 0.081 4.608 4.527 -0.000 0.000 0.374 192 F C 0.855 176.734 175.800 0.132 0.000 1.104 192 F CA 1.068 59.127 58.000 0.099 0.000 1.296 192 F CB 0.166 39.174 39.000 0.014 0.000 1.085 192 F HN 0.438 nan 8.300 nan 0.000 0.584 193 H N 3.415 122.021 119.070 -0.773 0.000 2.902 193 H HA 0.421 4.977 4.556 -0.000 0.000 0.297 193 H C -1.923 172.835 175.328 -0.950 0.000 1.406 193 H CA -1.236 54.434 56.048 -0.629 0.000 1.134 193 H CB 0.610 30.145 29.762 -0.378 0.000 1.833 193 H HN 0.500 nan 8.280 nan 0.000 0.527 194 F N -0.144 119.681 119.950 -0.207 0.000 2.598 194 F HA 0.584 5.110 4.527 -0.000 0.000 0.327 194 F C 0.395 176.079 175.800 -0.194 0.000 1.057 194 F CA -0.937 56.922 58.000 -0.234 0.000 0.957 194 F CB 2.332 41.279 39.000 -0.087 0.000 1.278 194 F HN 0.513 nan 8.300 nan 0.000 0.484 195 S N 0.980 116.691 115.700 0.019 0.000 2.776 195 S HA 0.321 4.791 4.470 -0.000 0.000 0.284 195 S C -1.585 172.999 174.600 -0.027 0.000 1.160 195 S CA -0.837 57.317 58.200 -0.076 0.000 1.051 195 S CB 0.285 63.388 63.200 -0.163 0.000 1.037 195 S HN 0.507 nan 8.310 nan 0.000 0.485 196 D N 3.062 123.450 120.400 -0.020 0.000 2.302 196 D HA 0.230 4.870 4.640 -0.000 0.000 0.248 196 D C -0.225 176.109 176.300 0.058 0.000 1.094 196 D CA 0.303 54.309 54.000 0.009 0.000 0.897 196 D CB 0.701 41.497 40.800 -0.007 0.000 1.200 196 D HN 0.706 nan 8.370 nan 0.000 0.429 197 H N 1.135 120.170 119.070 -0.058 0.000 2.771 197 H HA 0.394 4.950 4.556 -0.000 0.000 0.361 197 H C -1.041 174.272 175.328 -0.025 0.000 1.108 197 H CA -0.826 55.187 56.048 -0.059 0.000 1.201 197 H CB 1.602 31.306 29.762 -0.097 0.000 1.681 197 H HN 0.253 nan 8.280 nan 0.000 0.534 198 R N 6.225 126.617 120.500 -0.179 0.000 2.513 198 R HA 0.274 4.614 4.340 -0.000 0.000 0.283 198 R C -3.075 173.072 176.300 -0.255 0.000 1.535 198 R CA -1.742 54.231 56.100 -0.212 0.000 1.315 198 R CB 1.291 31.567 30.300 -0.040 0.000 1.163 198 R HN 0.427 nan 8.270 nan 0.000 0.573 199 P HA 0.239 nan 4.420 nan 0.000 0.284 199 P C -1.266 176.057 177.300 0.040 0.000 1.253 199 P CA -0.251 62.752 63.100 -0.162 0.000 0.800 199 P CB 1.654 33.219 31.700 -0.224 0.000 0.961 200 E N 1.875 122.142 120.200 0.111 0.000 2.335 200 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 200 E C -0.776 175.892 176.600 0.114 0.000 0.918 200 E CA -0.655 55.820 56.400 0.125 0.000 0.765 200 E CB 2.099 31.870 29.700 0.118 0.000 1.218 200 E HN 0.390 nan 8.360 nan 0.000 0.425 201 I N 3.315 123.954 120.570 0.115 0.000 2.312 201 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 201 I C 1.236 177.383 176.117 0.050 0.000 1.008 201 I CA -0.325 61.029 61.300 0.090 0.000 1.226 201 I CB 1.181 39.282 38.000 0.167 0.000 1.371 201 I HN 0.471 nan 8.210 nan 0.000 0.468 202 V N 2.569 122.475 119.914 -0.013 0.000 3.471 202 V HA 0.279 4.399 4.120 -0.000 0.000 0.258 202 V C 0.551 176.646 176.094 0.001 0.000 1.192 202 V CA 0.524 62.837 62.300 0.022 0.000 1.116 202 V CB -0.349 31.524 31.823 0.085 0.000 0.792 202 V HN 0.766 nan 8.190 nan 0.000 0.459 203 K N -0.056 120.324 120.400 -0.032 0.000 2.557 203 K HA 0.650 4.970 4.320 -0.000 0.000 0.261 203 K C -2.190 174.340 176.600 -0.118 0.000 0.932 203 K CA -0.503 55.749 56.287 -0.058 0.000 0.829 203 K CB 2.998 35.465 32.500 -0.055 0.000 1.358 203 K HN -0.004 nan 8.250 nan 0.000 0.430 204 V N 2.593 122.401 119.914 -0.178 0.000 2.709 204 V HA 0.626 4.746 4.120 -0.000 0.000 0.308 204 V C -0.636 175.258 176.094 -0.334 0.000 1.062 204 V CA -0.439 61.635 62.300 -0.378 0.000 0.901 204 V CB 1.641 33.252 31.823 -0.352 0.000 1.003 204 V HN 1.016 nan 8.190 nan 0.000 0.425 205 S N 1.820 117.269 115.700 -0.418 0.000 2.757 205 S HA 0.666 5.136 4.470 -0.000 0.000 0.285 205 S C -0.498 173.928 174.600 -0.290 0.000 1.196 205 S CA -0.712 57.320 58.200 -0.279 0.000 0.856 205 S CB 1.688 64.775 63.200 -0.189 0.000 1.212 205 S HN 0.776 nan 8.310 nan 0.000 0.516 206 E N 0.833 120.920 120.200 -0.189 0.000 2.271 206 E HA -0.226 4.124 4.350 -0.000 0.000 0.223 206 E C -0.282 176.225 176.600 -0.155 0.000 1.223 206 E CA 0.670 56.979 56.400 -0.151 0.000 0.704 206 E CB -1.847 27.767 29.700 -0.142 0.000 1.194 206 E HN 0.893 nan 8.360 nan 0.000 0.375 207 N N -0.754 117.860 118.700 -0.143 0.000 2.725 207 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 207 N C 0.411 175.831 175.510 -0.149 0.000 1.103 207 N CA 2.383 55.360 53.050 -0.121 0.000 0.707 207 N CB -1.088 37.350 38.487 -0.082 0.000 1.043 207 N HN 0.991 nan 8.380 nan 0.000 0.553 208 G N -1.707 106.944 108.800 -0.248 0.000 2.225 208 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 208 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 208 G C 0.629 175.367 174.900 -0.269 0.000 1.060 208 G CA 1.089 45.999 45.100 -0.316 0.000 0.833 208 G HN 1.375 nan 8.290 nan 0.000 0.498 209 T N -3.729 110.628 114.554 -0.330 0.000 3.016 209 T HA 0.567 4.916 4.350 -0.000 0.000 0.271 209 T C 0.259 174.866 174.700 -0.155 0.000 0.968 209 T CA 0.462 62.501 62.100 -0.102 0.000 0.891 209 T CB 0.673 69.515 68.868 -0.043 0.000 1.149 209 T HN 1.021 nan 8.240 nan 0.000 0.524 210 L N 1.867 122.802 121.223 -0.480 0.000 2.372 210 L HA 0.745 5.084 4.340 -0.000 0.000 0.274 210 L C -2.046 174.456 176.870 -0.613 0.000 0.988 210 L CA -1.323 53.313 54.840 -0.340 0.000 0.833 210 L CB 1.028 42.956 42.059 -0.220 0.000 1.236 210 L HN 0.117 nan 8.230 nan 0.000 0.410 211 F N 2.718 122.476 119.950 -0.319 0.000 2.482 211 F HA 0.454 4.981 4.527 -0.000 0.000 0.331 211 F C 0.338 176.015 175.800 -0.206 0.000 1.115 211 F CA -0.715 57.089 58.000 -0.326 0.000 0.955 211 F CB 1.689 40.324 39.000 -0.608 0.000 1.136 211 F HN 0.429 nan 8.300 nan 0.000 0.452 212 E N 3.380 123.556 120.200 -0.041 0.000 2.044 212 E HA 0.169 4.519 4.350 -0.000 0.000 0.282 212 E C -0.950 175.512 176.600 -0.229 0.000 1.031 212 E CA -0.349 55.977 56.400 -0.124 0.000 0.824 212 E CB 0.775 30.392 29.700 -0.139 0.000 1.076 212 E HN 0.700 nan 8.360 nan 0.000 0.395 213 Q N 3.395 123.083 119.800 -0.187 0.000 2.274 213 Q HA 0.282 4.622 4.340 -0.000 0.000 0.260 213 Q C -1.246 174.644 176.000 -0.183 0.000 0.974 213 Q CA -0.795 54.935 55.803 -0.122 0.000 0.876 213 Q CB 1.098 29.907 28.738 0.119 0.000 1.297 213 Q HN 0.571 nan 8.270 nan 0.000 0.446 214 H N 1.486 120.634 119.070 0.130 0.000 2.821 214 H HA 0.475 5.031 4.556 -0.000 0.000 0.373 214 H C -1.126 174.272 175.328 0.117 0.000 1.165 214 H CA -0.663 55.452 56.048 0.111 0.000 1.154 214 H CB 2.044 31.856 29.762 0.084 0.000 1.765 214 H HN 0.623 nan 8.280 nan 0.000 0.549 215 E N 1.130 121.484 120.200 0.257 0.000 2.366 215 E HA 0.383 4.732 4.350 -0.000 0.000 0.278 215 E C -1.423 175.275 176.600 0.162 0.000 0.923 215 E CA -0.488 56.038 56.400 0.210 0.000 0.761 215 E CB 2.887 32.762 29.700 0.292 0.000 1.231 215 E HN 0.483 nan 8.360 nan 0.000 0.443 216 S N 1.738 117.526 115.700 0.146 0.000 2.557 216 S HA 0.709 5.179 4.470 -0.000 0.000 0.291 216 S C -1.496 173.176 174.600 0.121 0.000 1.116 216 S CA -0.213 58.047 58.200 0.101 0.000 0.992 216 S CB 0.755 63.994 63.200 0.064 0.000 1.028 216 S HN 0.590 nan 8.310 nan 0.000 0.484 217 S N 2.619 118.361 115.700 0.071 0.000 2.536 217 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 217 S C -1.437 173.149 174.600 -0.023 0.000 1.134 217 S CA -0.670 57.550 58.200 0.033 0.000 0.897 217 S CB 1.445 64.635 63.200 -0.017 0.000 1.094 217 S HN 0.640 nan 8.310 nan 0.000 0.473 218 V N 1.369 121.250 119.914 -0.055 0.000 2.638 218 V HA 0.837 4.957 4.120 -0.000 0.000 0.306 218 V C 0.118 176.100 176.094 -0.186 0.000 1.052 218 V CA -0.595 61.647 62.300 -0.098 0.000 0.885 218 V CB 1.621 33.412 31.823 -0.052 0.000 0.999 218 V HN 1.301 nan 8.190 nan 0.000 0.424 219 A N 5.713 128.316 122.820 -0.361 0.000 2.301 219 A HA 0.981 5.301 4.320 -0.000 0.000 0.312 219 A C 0.012 177.389 177.584 -0.344 0.000 1.182 219 A CA -0.455 51.257 52.037 -0.543 0.000 0.826 219 A CB 0.698 18.744 19.000 -1.590 0.000 1.134 219 A HN 1.058 nan 8.150 nan 0.000 0.501 220 R N 0.700 121.091 120.500 -0.182 0.000 2.741 220 R HA 0.594 4.934 4.340 -0.000 0.000 0.274 220 R C -1.729 174.590 176.300 0.031 0.000 1.029 220 R CA -0.849 55.183 56.100 -0.113 0.000 0.880 220 R CB 0.504 30.800 30.300 -0.007 0.000 1.264 220 R HN 0.446 nan 8.270 nan 0.000 0.465 221 Y N -0.313 120.116 120.300 0.215 0.000 2.565 221 Y HA 0.478 5.028 4.550 -0.000 0.000 0.325 221 Y C 0.459 176.541 175.900 0.304 0.000 1.221 221 Y CA -1.217 57.084 58.100 0.334 0.000 1.316 221 Y CB 1.002 39.591 38.460 0.216 0.000 1.404 221 Y HN 0.644 nan 8.280 nan 0.000 0.527 222 C N 2.297 121.916 119.300 0.532 0.000 2.629 222 C HA 0.156 4.616 4.460 -0.000 0.000 0.410 222 C C 0.951 176.034 174.990 0.155 0.000 1.339 222 C CA -0.202 58.928 59.018 0.187 0.000 1.810 222 C CB -1.280 26.564 27.740 0.173 0.000 2.549 222 C HN 0.944 nan 8.230 nan 0.000 0.589 223 Q N 2.852 122.696 119.800 0.074 0.000 2.280 223 Q HA 0.065 4.405 4.340 -0.000 0.000 0.228 223 Q C 1.293 177.312 176.000 0.033 0.000 0.857 223 Q CA 0.831 56.675 55.803 0.068 0.000 0.939 223 Q CB -0.202 28.573 28.738 0.062 0.000 1.114 223 Q HN 0.824 nan 8.270 nan 0.000 0.514 224 T N -2.273 112.286 114.554 0.008 0.000 3.051 224 T HA 0.199 4.549 4.350 -0.000 0.000 0.255 224 T C 0.721 175.423 174.700 0.002 0.000 1.085 224 T CA -0.166 61.933 62.100 -0.002 0.000 1.109 224 T CB -0.094 68.760 68.868 -0.022 0.000 0.921 224 T HN 0.239 nan 8.240 nan 0.000 0.488 225 C N 3.511 122.817 119.300 0.010 0.000 2.264 225 C HA 0.643 5.103 4.460 -0.000 0.000 0.324 225 C C -1.988 173.014 174.990 0.020 0.000 1.267 225 C CA -1.740 57.284 59.018 0.011 0.000 1.618 225 C CB 0.339 28.084 27.740 0.008 0.000 2.278 225 C HN 0.448 nan 8.230 nan 0.000 0.499 226 P HA 0.270 nan 4.420 nan 0.000 0.270 226 P C -0.467 176.841 177.300 0.013 0.000 1.223 226 P CA 0.123 63.232 63.100 0.014 0.000 0.785 226 P CB 0.547 32.252 31.700 0.008 0.000 0.923 227 S N 0.663 116.373 115.700 0.017 0.000 2.519 227 S HA 0.313 4.783 4.470 -0.000 0.000 0.309 227 S C 0.763 175.365 174.600 0.004 0.000 1.100 227 S CA -0.663 57.542 58.200 0.009 0.000 1.059 227 S CB 1.066 64.290 63.200 0.039 0.000 1.008 227 S HN 0.291 nan 8.310 nan 0.000 0.478 228 K N 3.864 124.253 120.400 -0.019 0.000 2.217 228 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 228 K C 1.229 177.823 176.600 -0.011 0.000 1.051 228 K CA 1.416 57.693 56.287 -0.017 0.000 0.952 228 K CB -0.257 32.225 32.500 -0.030 0.000 0.736 228 K HN 0.758 nan 8.250 nan 0.000 0.453 229 L N -1.276 119.931 121.223 -0.026 0.000 2.592 229 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 229 L C 1.020 178.002 176.870 0.186 0.000 1.127 229 L CA 0.324 55.173 54.840 0.015 0.000 0.884 229 L CB 0.013 41.946 42.059 -0.211 0.000 1.065 229 L HN 0.435 nan 8.230 nan 0.000 0.457 230 G N -0.361 108.519 108.800 0.133 0.000 2.143 230 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 230 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 230 G C 0.000 174.989 174.900 0.148 0.000 0.991 230 G CA -0.047 45.123 45.100 0.117 0.000 0.689 230 G HN 0.405 nan 8.290 nan 0.000 0.522 231 H N 0.357 119.405 119.070 -0.038 0.000 2.615 231 H HA 0.454 5.010 4.556 -0.000 0.000 0.363 231 H C 1.195 176.480 175.328 -0.072 0.000 1.148 231 H CA 0.176 56.190 56.048 -0.057 0.000 1.401 231 H CB 0.383 30.118 29.762 -0.045 0.000 1.461 231 H HN 0.498 nan 8.280 nan 0.000 0.588 232 N N 0.000 118.661 118.700 -0.065 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.948 53.050 -0.170 0.000 0.885 232 N CB 0.000 38.072 38.487 -0.691 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667