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 2xtg_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.867 122.287 120.400 0.034 0.000 2.502 2 K HA -0.070 4.251 4.320 0.001 0.000 0.268 2 K C -0.100 176.529 176.600 0.048 0.000 1.025 2 K CA 1.250 57.560 56.287 0.038 0.000 1.139 2 K CB -0.041 32.482 32.500 0.037 0.000 0.810 2 K HN 0.763 nan 8.250 nan 0.000 0.483 3 E N 0.770 120.999 120.200 0.049 0.000 3.165 3 E HA 0.172 4.522 4.350 0.001 0.000 0.299 3 E C -1.514 175.121 176.600 0.058 0.000 1.083 3 E CA -0.726 55.712 56.400 0.063 0.000 1.121 3 E CB 0.272 30.013 29.700 0.067 0.000 1.274 3 E HN 0.265 nan 8.360 nan 0.000 0.394 4 V N 1.028 120.972 119.914 0.050 0.000 2.525 4 V HA 0.771 4.891 4.120 0.001 0.000 0.299 4 V C 0.727 176.840 176.094 0.033 0.000 1.034 4 V CA -0.291 62.030 62.300 0.034 0.000 0.863 4 V CB 1.298 33.136 31.823 0.025 0.000 0.999 4 V HN 0.622 nan 8.190 nan 0.000 0.423 5 A N 4.291 127.119 122.820 0.013 0.000 2.261 5 A HA 0.648 4.968 4.320 0.001 0.000 0.275 5 A C 0.114 177.707 177.584 0.015 0.000 1.246 5 A CA -0.143 51.895 52.037 0.003 0.000 0.810 5 A CB 0.457 19.405 19.000 -0.086 0.000 1.168 5 A HN 1.007 nan 8.150 nan 0.000 0.506 6 V N 0.232 120.158 119.914 0.020 0.000 2.464 6 V HA 0.128 4.249 4.120 0.001 0.000 0.255 6 V C -0.667 175.462 176.094 0.057 0.000 0.946 6 V CA -0.425 61.896 62.300 0.035 0.000 0.988 6 V CB -0.285 31.552 31.823 0.024 0.000 1.210 6 V HN 0.731 nan 8.190 nan 0.000 0.523 7 Y N 2.403 122.653 120.300 -0.083 0.000 2.890 7 Y HA 0.260 4.810 4.550 0.001 0.000 0.341 7 Y C 0.243 176.109 175.900 -0.056 0.000 1.269 7 Y CA 0.439 58.485 58.100 -0.090 0.000 1.517 7 Y CB 0.603 39.005 38.460 -0.096 0.000 1.314 7 Y HN 0.644 nan 8.280 nan 0.000 0.622 8 Q N 5.066 124.607 119.800 -0.431 0.000 2.333 8 Q HA 0.425 4.765 4.340 0.001 0.000 0.267 8 Q C -0.847 174.771 176.000 -0.638 0.000 1.012 8 Q CA -0.633 54.922 55.803 -0.412 0.000 0.824 8 Q CB 0.752 29.396 28.738 -0.157 0.000 1.290 8 Q HN 0.715 nan 8.270 nan 0.000 0.449 9 I N 7.494 127.780 120.570 -0.472 0.000 3.492 9 I HA -0.181 3.989 4.170 0.001 0.000 0.310 9 I C -1.530 174.448 176.117 -0.231 0.000 1.254 9 I CA -0.331 60.761 61.300 -0.347 0.000 1.378 9 I CB -0.164 37.711 38.000 -0.207 0.000 1.457 9 I HN 0.657 nan 8.210 nan 0.000 0.524 10 P HA -0.041 nan 4.420 nan 0.000 0.196 10 P C 1.295 178.585 177.300 -0.017 0.000 1.130 10 P CA 0.738 63.806 63.100 -0.052 0.000 0.860 10 P CB 0.239 31.964 31.700 0.041 0.000 0.705 11 V N 0.378 120.297 119.914 0.008 0.000 2.987 11 V HA -0.076 4.044 4.120 0.001 0.000 0.130 11 V C 2.720 178.812 176.094 -0.004 0.000 0.992 11 V CA 0.706 63.015 62.300 0.016 0.000 1.418 11 V CB -1.563 30.277 31.823 0.028 0.000 0.961 11 V HN -0.020 nan 8.190 nan 0.000 0.398 12 L N 0.620 121.843 121.223 0.001 0.000 2.162 12 L HA 0.054 4.395 4.340 0.001 0.000 0.205 12 L C 1.471 178.329 176.870 -0.021 0.000 1.086 12 L CA 0.650 55.484 54.840 -0.009 0.000 0.778 12 L CB -0.566 41.493 42.059 -0.000 0.000 0.928 12 L HN 0.612 nan 8.230 nan 0.000 0.446 13 S N 0.638 116.336 115.700 -0.003 0.000 2.626 13 S HA 0.076 4.546 4.470 0.001 0.000 0.303 13 S C -2.224 172.344 174.600 -0.054 0.000 1.256 13 S CA -1.125 57.078 58.200 0.005 0.000 1.069 13 S CB -0.293 62.947 63.200 0.067 0.000 0.807 13 S HN -0.045 nan 8.310 nan 0.000 0.500 14 P HA 0.121 nan 4.420 nan 0.000 0.278 14 P C -0.316 176.876 177.300 -0.180 0.000 1.270 14 P CA -0.460 62.584 63.100 -0.093 0.000 0.800 14 P CB 0.228 31.903 31.700 -0.042 0.000 1.142 15 S N 0.202 115.801 115.700 -0.169 0.000 2.465 15 S HA 0.312 4.782 4.470 0.001 0.000 0.307 15 S C 0.849 175.425 174.600 -0.040 0.000 1.187 15 S CA -0.067 58.017 58.200 -0.193 0.000 1.141 15 S CB -0.892 62.233 63.200 -0.124 0.000 1.108 15 S HN 0.577 nan 8.310 nan 0.000 0.525 16 G N 2.372 111.246 108.800 0.123 0.000 2.773 16 G HA2 0.642 4.603 3.960 0.001 0.000 0.186 16 G HA3 0.642 4.603 3.960 0.001 0.000 0.186 16 G C -0.472 174.586 174.900 0.264 0.000 1.411 16 G CA -0.923 44.387 45.100 0.349 0.000 1.054 16 G HN 0.558 nan 8.290 nan 0.000 0.579 17 R N -0.394 120.185 120.500 0.132 0.000 2.695 17 R HA 0.284 4.624 4.340 0.001 0.000 0.288 17 R C -0.394 175.859 176.300 -0.079 0.000 1.344 17 R CA -0.535 55.580 56.100 0.024 0.000 1.005 17 R CB 1.986 32.297 30.300 0.019 0.000 1.233 17 R HN 0.521 nan 8.270 nan 0.000 0.442 18 R N 1.952 122.367 120.500 -0.142 0.000 2.608 18 R HA 0.420 4.760 4.340 0.001 0.000 0.255 18 R C -0.771 175.452 176.300 -0.128 0.000 1.086 18 R CA -0.265 55.716 56.100 -0.198 0.000 1.125 18 R CB 1.173 31.263 30.300 -0.351 0.000 1.193 18 R HN 0.725 nan 8.270 nan 0.000 0.553 19 E N 1.592 121.737 120.200 -0.091 0.000 2.392 19 E HA 0.333 4.684 4.350 0.001 0.000 0.281 19 E C -1.668 174.969 176.600 0.061 0.000 1.088 19 E CA -0.901 55.500 56.400 0.003 0.000 0.850 19 E CB 1.262 30.970 29.700 0.014 0.000 1.267 19 E HN 0.408 nan 8.360 nan 0.000 0.438 20 L N 0.887 122.188 121.223 0.129 0.000 2.666 20 L HA 0.549 4.889 4.340 0.001 0.000 0.259 20 L C 0.298 177.254 176.870 0.143 0.000 0.919 20 L CA 0.059 54.990 54.840 0.152 0.000 0.927 20 L CB 1.696 43.893 42.059 0.230 0.000 1.423 20 L HN 1.086 nan 8.230 nan 0.000 0.426 21 A N 3.061 125.941 122.820 0.099 0.000 5.395 21 A HA -0.310 4.011 4.320 0.001 0.000 0.895 21 A C 1.328 178.963 177.584 0.086 0.000 1.506 21 A CA 1.977 54.062 52.037 0.080 0.000 2.977 21 A CB -1.422 17.619 19.000 0.068 0.000 1.672 21 A HN 1.652 nan 8.150 nan 0.000 0.958 22 A N -1.718 121.146 122.820 0.074 0.000 2.278 22 A HA 0.255 4.575 4.320 0.001 0.000 0.212 22 A C 1.222 178.862 177.584 0.093 0.000 1.213 22 A CA 1.212 53.291 52.037 0.071 0.000 0.840 22 A CB -0.554 18.477 19.000 0.051 0.000 0.866 22 A HN 0.603 nan 8.150 nan 0.000 0.489 23 D N -0.042 120.434 120.400 0.125 0.000 2.311 23 D HA -0.082 4.559 4.640 0.001 0.000 0.212 23 D C 0.863 177.272 176.300 0.182 0.000 0.972 23 D CA 0.757 54.866 54.000 0.183 0.000 0.887 23 D CB 0.138 41.105 40.800 0.277 0.000 0.915 23 D HN 0.274 nan 8.370 nan 0.000 0.497 24 L N 0.527 121.835 121.223 0.143 0.000 2.635 24 L HA 0.240 4.581 4.340 0.001 0.000 0.250 24 L C -1.978 174.947 176.870 0.091 0.000 1.117 24 L CA -1.694 53.217 54.840 0.118 0.000 0.834 24 L CB -0.229 41.894 42.059 0.105 0.000 1.544 24 L HN -0.244 nan 8.230 nan 0.000 0.511 25 P HA 0.033 nan 4.420 nan 0.000 0.252 25 P C -0.050 177.284 177.300 0.056 0.000 1.635 25 P CA 0.179 63.317 63.100 0.063 0.000 1.206 25 P CB 0.142 31.876 31.700 0.056 0.000 1.911 26 A N 3.267 126.121 122.820 0.056 0.000 1.861 26 A HA 0.058 4.379 4.320 0.001 0.000 0.212 26 A C 0.704 178.314 177.584 0.044 0.000 1.199 26 A CA 1.001 53.066 52.037 0.048 0.000 0.613 26 A CB -0.034 18.994 19.000 0.047 0.000 0.846 26 A HN 0.430 nan 8.150 nan 0.000 0.446 27 E N -0.409 119.819 120.200 0.047 0.000 2.597 27 E HA 0.279 4.629 4.350 0.001 0.000 0.310 27 E C -1.685 174.946 176.600 0.051 0.000 0.970 27 E CA -0.508 55.919 56.400 0.045 0.000 0.819 27 E CB 1.696 31.420 29.700 0.040 0.000 1.267 27 E HN 0.425 nan 8.360 nan 0.000 0.411 28 I N 0.888 121.490 120.570 0.054 0.000 2.354 28 I HA 0.492 4.662 4.170 0.001 0.000 0.292 28 I C -0.572 175.585 176.117 0.067 0.000 0.989 28 I CA -0.504 60.832 61.300 0.061 0.000 1.188 28 I CB 1.338 39.377 38.000 0.065 0.000 1.342 28 I HN 0.395 nan 8.210 nan 0.000 0.457 29 N N 8.508 127.252 118.700 0.074 0.000 2.602 29 N HA 0.304 5.044 4.740 0.001 0.000 0.238 29 N C -1.961 173.619 175.510 0.117 0.000 1.084 29 N CA -2.007 51.098 53.050 0.092 0.000 0.952 29 N CB 1.116 39.655 38.487 0.087 0.000 1.244 29 N HN 0.378 nan 8.380 nan 0.000 0.512 30 P HA -0.227 nan 4.420 nan 0.000 0.217 30 P C 1.030 178.446 177.300 0.193 0.000 1.162 30 P CA 1.533 64.711 63.100 0.131 0.000 0.901 30 P CB 0.065 31.823 31.700 0.097 0.000 0.793 31 H N -0.526 118.613 119.070 0.115 0.000 2.253 31 H HA -0.136 4.420 4.556 0.001 0.000 0.296 31 H C 1.985 177.477 175.328 0.273 0.000 1.074 31 H CA 1.789 57.950 56.048 0.189 0.000 1.263 31 H CB -1.246 28.597 29.762 0.135 0.000 1.363 31 H HN -0.066 nan 8.280 nan 0.000 0.489 32 L N -0.486 120.707 121.223 -0.049 0.000 2.030 32 L HA -0.284 4.056 4.340 0.001 0.000 0.222 32 L C 2.317 179.164 176.870 -0.038 0.000 1.082 32 L CA 1.950 56.706 54.840 -0.139 0.000 0.785 32 L CB -0.489 41.567 42.059 -0.006 0.000 0.895 32 L HN 0.336 nan 8.230 nan 0.000 0.439 33 L N -1.015 120.248 121.223 0.065 0.000 2.043 33 L HA -0.275 4.065 4.340 0.001 0.000 0.212 33 L C 2.118 179.080 176.870 0.153 0.000 1.075 33 L CA 2.385 57.289 54.840 0.107 0.000 0.752 33 L CB -1.099 41.040 42.059 0.134 0.000 0.891 33 L HN 0.586 nan 8.230 nan 0.000 0.432 34 W N 0.925 122.227 121.300 0.003 0.000 2.332 34 W HA -0.247 4.413 4.660 0.000 0.000 0.321 34 W C 2.662 179.197 176.519 0.025 0.000 1.219 34 W CA 2.027 59.393 57.345 0.035 0.000 1.277 34 W CB -0.540 28.959 29.460 0.065 0.000 1.161 34 W HN 0.244 nan 8.180 nan 0.000 0.476 35 E N -0.417 119.653 120.200 -0.215 0.000 2.187 35 E HA -0.275 4.075 4.350 0.001 0.000 0.199 35 E C 1.888 178.370 176.600 -0.196 0.000 1.004 35 E CA 2.379 58.544 56.400 -0.392 0.000 0.813 35 E CB -0.167 29.398 29.700 -0.225 0.000 0.736 35 E HN 0.271 nan 8.360 nan 0.000 0.468 36 V N -0.302 119.558 119.914 -0.088 0.000 2.302 36 V HA -0.175 3.946 4.120 0.001 0.000 0.243 36 V C 2.315 178.472 176.094 0.104 0.000 1.036 36 V CA 1.208 63.527 62.300 0.032 0.000 1.020 36 V CB -0.381 31.468 31.823 0.044 0.000 0.657 36 V HN 0.141 nan 8.190 nan 0.000 0.453 37 V N 0.306 120.227 119.914 0.011 0.000 2.720 37 V HA -0.220 3.900 4.120 0.001 0.000 0.256 37 V C 2.567 178.526 176.094 -0.225 0.000 1.082 37 V CA 2.085 64.342 62.300 -0.072 0.000 1.101 37 V CB -0.956 30.881 31.823 0.023 0.000 0.693 37 V HN 0.469 nan 8.190 nan 0.000 0.479 38 R N -1.086 119.232 120.500 -0.304 0.000 2.092 38 R HA -0.208 4.132 4.340 0.001 0.000 0.231 38 R C 2.161 178.358 176.300 -0.173 0.000 1.119 38 R CA 1.865 57.761 56.100 -0.340 0.000 0.970 38 R CB -0.296 29.590 30.300 -0.690 0.000 0.864 38 R HN 0.659 nan 8.270 nan 0.000 0.440 39 W N 1.808 122.893 121.300 -0.358 0.000 2.355 39 W HA -0.186 4.474 4.660 0.000 0.000 0.309 39 W C 1.838 178.122 176.519 -0.391 0.000 1.206 39 W CA 1.508 58.536 57.345 -0.528 0.000 1.284 39 W CB -0.285 28.838 29.460 -0.561 0.000 1.145 39 W HN 0.114 nan 8.180 nan 0.000 0.502 40 Q N 0.168 119.684 119.800 -0.474 0.000 1.967 40 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 40 Q C 2.446 178.102 176.000 -0.573 0.000 0.985 40 Q CA 1.990 57.378 55.803 -0.691 0.000 0.839 40 Q CB -0.957 27.568 28.738 -0.355 0.000 0.906 40 Q HN 0.351 nan 8.270 nan 0.000 0.423 41 L N 0.164 121.078 121.223 -0.515 0.000 2.353 41 L HA -0.180 4.160 4.340 0.001 0.000 0.220 41 L C 1.909 178.591 176.870 -0.313 0.000 1.133 41 L CA 0.496 55.065 54.840 -0.452 0.000 0.798 41 L CB -0.268 41.518 42.059 -0.456 0.000 0.922 41 L HN 0.237 nan 8.230 nan 0.000 0.445 42 A N 1.114 123.748 122.820 -0.310 0.000 1.903 42 A HA -0.162 4.158 4.320 0.001 0.000 0.217 42 A C 2.030 179.482 177.584 -0.220 0.000 1.387 42 A CA 0.985 52.904 52.037 -0.196 0.000 0.604 42 A CB -0.591 18.353 19.000 -0.093 0.000 1.043 42 A HN 0.415 nan 8.150 nan 0.000 0.481 43 K N 0.781 120.969 120.400 -0.354 0.000 2.227 43 K HA -0.282 4.038 4.320 0.001 0.000 0.208 43 K C 1.373 177.831 176.600 -0.237 0.000 1.045 43 K CA 2.085 58.185 56.287 -0.312 0.000 0.931 43 K CB -0.624 31.534 32.500 -0.571 0.000 0.721 43 K HN 0.580 nan 8.250 nan 0.000 0.469 44 R N 1.334 121.665 120.500 -0.282 0.000 2.849 44 R HA 0.119 4.460 4.340 0.001 0.000 0.238 44 R C -0.332 175.881 176.300 -0.145 0.000 1.403 44 R CA -0.255 55.723 56.100 -0.204 0.000 1.303 44 R CB -0.068 30.098 30.300 -0.222 0.000 1.191 44 R HN 0.123 nan 8.270 nan 0.000 0.533 45 R N 0.197 120.630 120.500 -0.111 0.000 2.536 45 R HA 0.205 4.545 4.340 0.001 0.000 0.279 45 R C 0.546 176.820 176.300 -0.043 0.000 1.001 45 R CA -0.826 55.213 56.100 -0.101 0.000 1.027 45 R CB 1.205 31.409 30.300 -0.159 0.000 1.096 45 R HN 0.040 nan 8.270 nan 0.000 0.502 46 R N 0.936 121.408 120.500 -0.048 0.000 2.055 46 R HA 0.014 4.355 4.340 0.001 0.000 0.228 46 R C 0.339 176.660 176.300 0.034 0.000 1.143 46 R CA 1.670 57.762 56.100 -0.014 0.000 0.945 46 R CB -0.474 29.811 30.300 -0.025 0.000 0.841 46 R HN 0.991 nan 8.270 nan 0.000 0.429 47 G N 0.057 108.887 108.800 0.051 0.000 2.368 47 G HA2 -0.221 3.740 3.960 0.001 0.000 0.290 47 G HA3 -0.221 3.740 3.960 0.001 0.000 0.290 47 G C 0.019 174.974 174.900 0.091 0.000 1.098 47 G CA 0.613 45.800 45.100 0.145 0.000 1.073 47 G HN 0.532 nan 8.290 nan 0.000 0.511 48 T N -3.330 111.257 114.554 0.054 0.000 3.483 48 T HA 0.703 5.053 4.350 0.001 0.000 0.258 48 T C 0.357 175.077 174.700 0.034 0.000 1.013 48 T CA 0.628 62.750 62.100 0.036 0.000 1.078 48 T CB 1.202 70.080 68.868 0.017 0.000 1.111 48 T HN 1.741 nan 8.240 nan 0.000 0.538 49 A N 1.088 123.939 122.820 0.052 0.000 2.322 49 A HA 0.740 5.060 4.320 0.001 0.000 0.327 49 A C 0.136 177.747 177.584 0.047 0.000 1.394 49 A CA -0.699 51.367 52.037 0.047 0.000 0.921 49 A CB 0.704 19.739 19.000 0.058 0.000 1.153 49 A HN 0.469 nan 8.150 nan 0.000 0.523 50 S N 2.341 118.060 115.700 0.031 0.000 2.552 50 S HA 0.672 5.142 4.470 0.001 0.000 0.314 50 S C 0.290 174.901 174.600 0.020 0.000 1.099 50 S CA -0.031 58.184 58.200 0.026 0.000 1.070 50 S CB 0.540 63.751 63.200 0.018 0.000 0.998 50 S HN 1.014 nan 8.310 nan 0.000 0.474 51 T N 2.190 116.759 114.554 0.025 0.000 2.923 51 T HA 0.589 4.940 4.350 0.001 0.000 0.281 51 T C -0.554 174.151 174.700 0.009 0.000 0.995 51 T CA -0.891 61.220 62.100 0.018 0.000 0.985 51 T CB 0.831 69.716 68.868 0.029 0.000 1.114 51 T HN 0.543 nan 8.240 nan 0.000 0.548 52 K N 0.726 121.124 120.400 -0.004 0.000 2.244 52 K HA 0.461 4.781 4.320 0.001 0.000 0.260 52 K C 0.130 176.720 176.600 -0.015 0.000 0.951 52 K CA -0.637 55.640 56.287 -0.017 0.000 0.826 52 K CB 1.854 34.329 32.500 -0.042 0.000 1.108 52 K HN 0.689 nan 8.250 nan 0.000 0.433 53 T N 0.731 115.279 114.554 -0.010 0.000 2.766 53 T HA 0.036 4.386 4.350 0.001 0.000 0.295 53 T C 1.412 176.099 174.700 -0.023 0.000 1.024 53 T CA -0.206 61.890 62.100 -0.008 0.000 1.018 53 T CB 0.527 69.398 68.868 0.005 0.000 1.002 53 T HN 0.714 nan 8.240 nan 0.000 0.532 54 R N 0.841 121.331 120.500 -0.017 0.000 2.293 54 R HA 0.071 4.411 4.340 0.001 0.000 0.219 54 R C 1.697 177.989 176.300 -0.015 0.000 1.091 54 R CA 1.467 57.560 56.100 -0.012 0.000 1.004 54 R CB -0.403 29.896 30.300 -0.002 0.000 0.865 54 R HN 0.531 nan 8.270 nan 0.000 0.469 55 G N 0.217 109.007 108.800 -0.016 0.000 3.126 55 G HA2 0.008 3.969 3.960 0.001 0.000 0.224 55 G HA3 0.008 3.969 3.960 0.001 0.000 0.224 55 G C 0.494 175.374 174.900 -0.032 0.000 1.142 55 G CA -0.354 44.736 45.100 -0.017 0.000 0.759 55 G HN 0.383 nan 8.290 nan 0.000 0.550 56 E N 0.091 120.264 120.200 -0.045 0.000 2.558 56 E HA 0.214 4.565 4.350 0.001 0.000 0.205 56 E C -0.270 176.268 176.600 -0.102 0.000 1.006 56 E CA -0.210 56.155 56.400 -0.058 0.000 0.961 56 E CB 1.463 31.137 29.700 -0.043 0.000 1.044 56 E HN 0.135 nan 8.360 nan 0.000 0.465 57 V N 1.128 120.958 119.914 -0.140 0.000 2.716 57 V HA 0.215 4.335 4.120 0.001 0.000 0.304 57 V C 1.167 177.084 176.094 -0.295 0.000 1.053 57 V CA -0.124 62.014 62.300 -0.269 0.000 0.984 57 V CB 1.556 33.162 31.823 -0.362 0.000 1.021 57 V HN 0.212 nan 8.190 nan 0.000 0.467 58 A N 2.487 125.058 122.820 -0.415 0.000 2.276 58 A HA 0.021 4.341 4.320 0.001 0.000 0.205 58 A C 0.421 177.929 177.584 -0.127 0.000 1.234 58 A CA 0.881 52.752 52.037 -0.277 0.000 0.797 58 A CB -0.752 18.098 19.000 -0.251 0.000 0.769 58 A HN 0.646 nan 8.150 nan 0.000 0.491 59 Y N -1.173 119.084 120.300 -0.072 0.000 2.480 59 Y HA 0.565 5.116 4.550 0.001 0.000 0.323 59 Y C 1.046 176.895 175.900 -0.085 0.000 1.267 59 Y CA -1.825 56.218 58.100 -0.095 0.000 1.336 59 Y CB 0.304 38.684 38.460 -0.134 0.000 1.361 59 Y HN 0.053 nan 8.280 nan 0.000 0.518 60 S N -0.935 114.820 115.700 0.091 0.000 2.722 60 S HA 0.506 4.976 4.470 0.001 0.000 0.292 60 S C 1.164 175.758 174.600 -0.010 0.000 1.135 60 S CA -0.105 58.105 58.200 0.017 0.000 1.003 60 S CB 0.947 64.140 63.200 -0.012 0.000 1.067 60 S HN 0.872 nan 8.310 nan 0.000 0.546 61 G N 1.322 110.113 108.800 -0.014 0.000 2.511 61 G HA2 0.014 3.974 3.960 0.001 0.000 0.217 61 G HA3 0.014 3.974 3.960 0.001 0.000 0.217 61 G C 0.677 175.557 174.900 -0.033 0.000 1.133 61 G CA -0.100 44.989 45.100 -0.019 0.000 0.792 61 G HN 0.670 nan 8.290 nan 0.000 0.539 62 R N 0.697 121.170 120.500 -0.045 0.000 2.547 62 R HA -0.048 4.292 4.340 0.001 0.000 0.269 62 R C 0.182 176.443 176.300 -0.065 0.000 0.968 62 R CA 0.458 56.527 56.100 -0.052 0.000 1.101 62 R CB 0.294 30.551 30.300 -0.071 0.000 0.898 62 R HN 0.148 nan 8.270 nan 0.000 0.416 63 K N 5.885 126.261 120.400 -0.039 0.000 2.206 63 K HA 0.006 4.327 4.320 0.001 0.000 0.268 63 K C 1.675 178.239 176.600 -0.061 0.000 1.111 63 K CA -0.116 56.153 56.287 -0.029 0.000 0.955 63 K CB 0.090 32.603 32.500 0.022 0.000 1.406 63 K HN 0.642 nan 8.250 nan 0.000 0.427 64 I N 3.820 124.280 120.570 -0.184 0.000 2.242 64 I HA -0.297 3.874 4.170 0.001 0.000 0.242 64 I C -0.325 175.626 176.117 -0.277 0.000 0.998 64 I CA 1.811 62.880 61.300 -0.383 0.000 1.283 64 I CB 0.115 37.657 38.000 -0.763 0.000 0.985 64 I HN 0.539 nan 8.210 nan 0.000 0.415 65 W N -0.522 120.827 121.300 0.082 0.000 2.799 65 W HA 0.382 5.042 4.660 0.000 0.000 0.349 65 W C -1.789 174.755 176.519 0.042 0.000 1.100 65 W CA -2.226 55.159 57.345 0.067 0.000 1.174 65 W CB -0.547 28.967 29.460 0.090 0.000 1.427 65 W HN -0.217 nan 8.180 nan 0.000 0.547 66 P HA -0.264 nan 4.420 nan 0.000 0.229 66 P C 1.054 178.411 177.300 0.096 0.000 1.147 66 P CA 2.181 65.360 63.100 0.133 0.000 0.766 66 P CB 0.277 32.024 31.700 0.079 0.000 0.775 67 Q N -2.975 116.922 119.800 0.162 0.000 2.374 67 Q HA -0.336 4.004 4.340 0.001 0.000 0.154 67 Q C 0.925 176.962 176.000 0.063 0.000 1.717 67 Q CA 2.440 58.310 55.803 0.111 0.000 1.142 67 Q CB -1.592 27.187 28.738 0.068 0.000 1.099 67 Q HN 0.174 nan 8.270 nan 0.000 0.912 68 K N -1.088 119.326 120.400 0.024 0.000 4.399 68 K HA 0.361 4.681 4.320 0.001 0.000 0.226 68 K C 0.057 176.728 176.600 0.118 0.000 1.205 68 K CA 0.725 57.024 56.287 0.020 0.000 1.822 68 K CB -0.061 32.351 32.500 -0.147 0.000 2.605 68 K HN 0.454 nan 8.250 nan 0.000 0.531 69 H N 0.961 120.020 119.070 -0.019 0.000 3.332 69 H HA 0.088 4.644 4.556 0.000 0.000 0.235 69 H C -0.004 175.282 175.328 -0.070 0.000 1.633 69 H CA -0.066 55.957 56.048 -0.041 0.000 1.288 69 H CB -0.073 29.672 29.762 -0.028 0.000 1.547 69 H HN 0.302 nan 8.280 nan 0.000 0.622 70 T N -1.068 113.482 114.554 -0.008 0.000 2.901 70 T HA 0.062 4.412 4.350 0.001 0.000 0.252 70 T C 2.121 176.703 174.700 -0.197 0.000 1.035 70 T CA 0.926 62.934 62.100 -0.154 0.000 1.142 70 T CB 0.194 68.857 68.868 -0.341 0.000 0.869 70 T HN 0.740 nan 8.240 nan 0.000 0.442 71 G N 1.211 109.905 108.800 -0.176 0.000 2.284 71 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 71 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 71 G C 0.504 175.264 174.900 -0.233 0.000 1.009 71 G CA -0.370 44.630 45.100 -0.167 0.000 0.625 71 G HN 0.332 nan 8.290 nan 0.000 0.501 72 R N 0.998 121.253 120.500 -0.409 0.000 2.571 72 R HA 0.752 5.093 4.340 0.001 0.000 0.259 72 R C 0.951 177.063 176.300 -0.313 0.000 1.226 72 R CA 0.271 56.076 56.100 -0.491 0.000 1.157 72 R CB -0.245 29.336 30.300 -1.199 0.000 1.220 72 R HN 0.695 nan 8.270 nan 0.000 0.605 73 A N 0.961 123.651 122.820 -0.216 0.000 2.313 73 A HA 0.283 4.604 4.320 0.001 0.000 0.261 73 A C 0.094 177.602 177.584 -0.127 0.000 1.090 73 A CA -0.432 51.502 52.037 -0.172 0.000 0.807 73 A CB 0.200 19.067 19.000 -0.222 0.000 1.055 73 A HN 0.663 nan 8.150 nan 0.000 0.492 74 R N 0.835 121.246 120.500 -0.149 0.000 2.643 74 R HA 0.443 4.783 4.340 0.001 0.000 0.270 74 R C -0.967 175.267 176.300 -0.109 0.000 1.061 74 R CA 0.157 56.236 56.100 -0.034 0.000 1.107 74 R CB 0.228 30.515 30.300 -0.021 0.000 0.999 74 R HN 0.739 nan 8.270 nan 0.000 0.460 75 H N -0.208 119.011 119.070 0.248 0.000 3.042 75 H HA 0.308 4.865 4.556 0.001 0.000 0.346 75 H C -0.116 175.275 175.328 0.106 0.000 1.294 75 H CA -0.196 55.956 56.048 0.173 0.000 1.141 75 H CB 1.971 31.841 29.762 0.179 0.000 1.872 75 H HN 0.772 nan 8.280 nan 0.000 0.541 76 G N 0.191 109.134 108.800 0.239 0.000 2.601 76 G HA2 0.117 4.078 3.960 0.001 0.000 0.214 76 G HA3 0.117 4.078 3.960 0.001 0.000 0.214 76 G C -0.301 174.612 174.900 0.023 0.000 2.067 76 G CA 0.003 45.168 45.100 0.107 0.000 0.774 76 G HN 0.636 nan 8.290 nan 0.000 0.729 77 D N 0.460 120.865 120.400 0.008 0.000 2.252 77 D HA 0.206 4.846 4.640 0.001 0.000 0.245 77 D C 1.539 177.757 176.300 -0.137 0.000 1.009 77 D CA -0.728 53.217 54.000 -0.092 0.000 0.870 77 D CB 2.038 42.800 40.800 -0.064 0.000 1.251 77 D HN 0.467 nan 8.370 nan 0.000 0.460 78 I N -1.645 118.645 120.570 -0.467 0.000 3.102 78 I HA 0.033 4.203 4.170 0.001 0.000 0.278 78 I C 1.522 177.421 176.117 -0.364 0.000 1.316 78 I CA 0.697 61.394 61.300 -1.005 0.000 1.425 78 I CB -0.580 36.665 38.000 -1.258 0.000 1.073 78 I HN 0.416 nan 8.210 nan 0.000 0.503 79 G N 1.086 109.866 108.800 -0.034 0.000 2.683 79 G HA2 0.336 4.296 3.960 0.001 0.000 0.213 79 G HA3 0.336 4.296 3.960 0.001 0.000 0.213 79 G C 0.920 175.874 174.900 0.090 0.000 1.142 79 G CA 0.301 45.462 45.100 0.101 0.000 0.793 79 G HN 0.555 nan 8.290 nan 0.000 0.534 80 A N 1.723 124.612 122.820 0.114 0.000 2.565 80 A HA 0.388 4.708 4.320 0.001 0.000 0.237 80 A C 0.041 177.710 177.584 0.142 0.000 1.053 80 A CA -0.312 51.799 52.037 0.123 0.000 0.755 80 A CB 0.579 19.670 19.000 0.151 0.000 0.980 80 A HN 0.188 nan 8.150 nan 0.000 0.506 81 P HA -0.301 nan 4.420 nan 0.000 0.214 81 P C 1.405 178.741 177.300 0.060 0.000 1.164 81 P CA 2.282 65.406 63.100 0.041 0.000 0.942 81 P CB -0.358 31.330 31.700 -0.019 0.000 0.791 82 I N -5.182 115.404 120.570 0.027 0.000 3.018 82 I HA -0.108 4.062 4.170 0.001 0.000 0.277 82 I C 0.729 176.807 176.117 -0.065 0.000 1.293 82 I CA 1.156 62.447 61.300 -0.016 0.000 1.427 82 I CB -1.195 36.784 38.000 -0.035 0.000 1.091 82 I HN -0.274 nan 8.210 nan 0.000 0.500 83 F N 1.658 121.592 119.950 -0.026 0.000 2.899 83 F HA 0.392 4.920 4.527 0.000 0.000 0.308 83 F C 1.129 176.914 175.800 -0.025 0.000 1.221 83 F CA -0.819 57.147 58.000 -0.056 0.000 1.265 83 F CB -0.494 38.442 39.000 -0.107 0.000 1.253 83 F HN -0.061 nan 8.300 nan 0.000 0.534 84 V N 1.104 121.127 119.914 0.182 0.000 0.687 84 V HA -0.426 3.695 4.120 0.001 0.000 0.092 84 V C 1.905 178.082 176.094 0.138 0.000 0.835 84 V CA 2.031 64.413 62.300 0.137 0.000 3.109 84 V CB -1.562 30.342 31.823 0.135 0.000 0.223 84 V HN 0.554 nan 8.190 nan 0.000 0.153 85 G N 1.830 110.711 108.800 0.136 0.000 3.106 85 G HA2 0.394 4.354 3.960 0.001 0.000 0.230 85 G HA3 0.394 4.354 3.960 0.001 0.000 0.230 85 G C 0.182 175.222 174.900 0.233 0.000 0.949 85 G CA 0.961 46.154 45.100 0.156 0.000 1.827 85 G HN 1.315 nan 8.290 nan 0.000 0.573 86 G N -1.178 107.722 108.800 0.166 0.000 3.042 86 G HA2 0.671 4.632 3.960 0.001 0.000 0.278 86 G HA3 0.671 4.632 3.960 0.001 0.000 0.278 86 G C 0.445 175.375 174.900 0.050 0.000 1.371 86 G CA -0.244 44.942 45.100 0.144 0.000 1.009 86 G HN 0.479 nan 8.290 nan 0.000 0.523 87 G N -1.722 107.090 108.800 0.021 0.000 2.732 87 G HA2 0.428 4.388 3.960 0.001 0.000 0.244 87 G HA3 0.428 4.388 3.960 0.001 0.000 0.244 87 G C -0.267 174.632 174.900 -0.001 0.000 1.226 87 G CA 0.152 45.245 45.100 -0.011 0.000 0.860 87 G HN 0.854 nan 8.290 nan 0.000 0.583 88 V N -0.321 119.587 119.914 -0.011 0.000 3.177 88 V HA 0.515 4.636 4.120 0.001 0.000 0.319 88 V C 0.954 177.020 176.094 -0.046 0.000 1.125 88 V CA -0.615 61.676 62.300 -0.014 0.000 1.029 88 V CB 2.031 33.856 31.823 0.003 0.000 1.119 88 V HN 0.606 nan 8.190 nan 0.000 0.452 89 V N 1.358 121.221 119.914 -0.084 0.000 5.547 89 V HA 0.152 4.272 4.120 0.001 0.000 0.179 89 V C 0.747 176.783 176.094 -0.097 0.000 1.408 89 V CA 0.073 62.243 62.300 -0.216 0.000 1.009 89 V CB -0.444 31.147 31.823 -0.386 0.000 1.329 89 V HN 0.694 nan 8.190 nan 0.000 0.358 90 F N 2.371 122.332 119.950 0.017 0.000 2.600 90 F HA 0.329 4.857 4.527 0.001 0.000 0.369 90 F C 1.317 177.127 175.800 0.018 0.000 1.164 90 F CA -0.464 57.545 58.000 0.015 0.000 1.375 90 F CB -1.836 37.173 39.000 0.015 0.000 1.633 90 F HN 0.376 nan 8.300 nan 0.000 0.624 91 G N 1.814 110.718 108.800 0.172 0.000 2.544 91 G HA2 0.294 4.254 3.960 0.001 0.000 0.242 91 G HA3 0.294 4.254 3.960 0.001 0.000 0.242 91 G C -2.244 172.722 174.900 0.111 0.000 1.247 91 G CA -1.016 44.153 45.100 0.115 0.000 0.840 91 G HN 0.099 nan 8.290 nan 0.000 0.578 92 P HA 0.182 nan 4.420 nan 0.000 0.268 92 P C -0.521 176.818 177.300 0.065 0.000 1.205 92 P CA 0.016 63.164 63.100 0.080 0.000 0.771 92 P CB 1.245 33.001 31.700 0.092 0.000 0.858 93 K N 2.639 123.070 120.400 0.051 0.000 2.258 93 K HA 0.500 4.820 4.320 0.001 0.000 0.236 93 K C -2.313 174.311 176.600 0.039 0.000 1.008 93 K CA -2.278 54.032 56.287 0.037 0.000 0.869 93 K CB 1.188 33.703 32.500 0.024 0.000 1.171 93 K HN 0.353 nan 8.250 nan 0.000 0.447 94 P HA 0.149 nan 4.420 nan 0.000 0.271 94 P C -0.765 176.546 177.300 0.018 0.000 1.216 94 P CA 0.047 63.173 63.100 0.042 0.000 0.771 94 P CB 0.652 32.369 31.700 0.029 0.000 0.864 95 R N 0.157 120.670 120.500 0.023 0.000 2.733 95 R HA 0.489 4.830 4.340 0.001 0.000 0.272 95 R C -1.416 174.860 176.300 -0.040 0.000 1.029 95 R CA -1.036 55.030 56.100 -0.056 0.000 0.888 95 R CB 0.192 30.395 30.300 -0.162 0.000 1.251 95 R HN 0.201 nan 8.270 nan 0.000 0.464 96 D N 0.219 120.573 120.400 -0.077 0.000 2.312 96 D HA 0.123 4.763 4.640 0.001 0.000 0.252 96 D C -0.581 175.660 176.300 -0.098 0.000 1.150 96 D CA -0.143 53.843 54.000 -0.023 0.000 0.870 96 D CB 0.542 41.336 40.800 -0.010 0.000 1.153 96 D HN 0.540 nan 8.370 nan 0.000 0.457 97 Y N 1.723 122.035 120.300 0.020 0.000 2.468 97 Y HA 0.144 4.695 4.550 0.001 0.000 0.268 97 Y C 0.901 176.861 175.900 0.100 0.000 1.177 97 Y CA -0.246 57.880 58.100 0.044 0.000 1.265 97 Y CB 0.243 38.712 38.460 0.015 0.000 1.103 97 Y HN 0.347 nan 8.280 nan 0.000 0.522 98 S N -0.177 115.641 115.700 0.197 0.000 2.549 98 S HA 0.653 5.123 4.470 0.001 0.000 0.297 98 S C -0.765 174.005 174.600 0.284 0.000 1.115 98 S CA -0.509 57.788 58.200 0.162 0.000 1.059 98 S CB 1.263 64.478 63.200 0.025 0.000 1.046 98 S HN 0.245 nan 8.310 nan 0.000 0.506 99 Y N -0.978 119.418 120.300 0.160 0.000 2.857 99 Y HA 0.756 5.306 4.550 0.001 0.000 0.318 99 Y C -0.185 175.843 175.900 0.213 0.000 1.313 99 Y CA -1.459 56.734 58.100 0.154 0.000 1.117 99 Y CB 0.377 38.904 38.460 0.112 0.000 1.344 99 Y HN 0.455 nan 8.280 nan 0.000 0.525 100 T N 2.756 117.510 114.554 0.332 0.000 3.336 100 T HA 0.310 4.660 4.350 0.001 0.000 0.384 100 T C -0.717 173.983 174.700 -0.000 0.000 1.704 100 T CA -0.314 61.861 62.100 0.125 0.000 1.334 100 T CB -0.695 68.223 68.868 0.083 0.000 1.131 100 T HN 0.485 nan 8.240 nan 0.000 0.684 101 L N 4.330 125.384 121.223 -0.281 0.000 2.490 101 L HA 0.282 4.622 4.340 0.001 0.000 0.274 101 L C -2.015 174.627 176.870 -0.379 0.000 1.201 101 L CA -1.482 53.111 54.840 -0.412 0.000 0.869 101 L CB 0.160 41.567 42.059 -1.087 0.000 1.123 101 L HN 0.230 nan 8.230 nan 0.000 0.484 102 P HA -0.044 nan 4.420 nan 0.000 0.261 102 P C -0.187 176.975 177.300 -0.230 0.000 1.173 102 P CA 0.352 63.346 63.100 -0.176 0.000 0.760 102 P CB 0.353 31.981 31.700 -0.120 0.000 0.783 103 K N 2.534 122.825 120.400 -0.181 0.000 2.211 103 K HA -0.126 4.194 4.320 0.001 0.000 0.203 103 K C 1.269 177.780 176.600 -0.147 0.000 1.050 103 K CA 1.255 57.436 56.287 -0.176 0.000 0.945 103 K CB -0.078 32.349 32.500 -0.122 0.000 0.732 103 K HN 0.399 nan 8.250 nan 0.000 0.451 104 K N 0.886 121.215 120.400 -0.117 0.000 2.505 104 K HA 0.026 4.346 4.320 0.001 0.000 0.192 104 K C 0.622 177.163 176.600 -0.099 0.000 1.025 104 K CA 0.241 56.472 56.287 -0.094 0.000 1.086 104 K CB 0.515 32.974 32.500 -0.068 0.000 0.840 104 K HN -0.044 nan 8.250 nan 0.000 0.514 105 V N -0.054 119.777 119.914 -0.138 0.000 3.432 105 V HA 0.081 4.202 4.120 0.001 0.000 0.298 105 V C 1.362 177.353 176.094 -0.173 0.000 1.464 105 V CA -0.087 62.130 62.300 -0.137 0.000 1.046 105 V CB 0.280 32.017 31.823 -0.145 0.000 0.887 105 V HN 0.137 nan 8.190 nan 0.000 0.441 106 R N 0.526 120.901 120.500 -0.208 0.000 2.240 106 R HA 0.163 4.504 4.340 0.001 0.000 0.203 106 R C 1.547 177.786 176.300 -0.101 0.000 1.011 106 R CA 0.510 56.485 56.100 -0.208 0.000 1.007 106 R CB 0.100 30.248 30.300 -0.255 0.000 0.911 106 R HN 0.385 nan 8.270 nan 0.000 0.468 107 K N 0.399 120.740 120.400 -0.098 0.000 2.274 107 K HA 0.140 4.460 4.320 0.001 0.000 0.219 107 K C 1.694 178.258 176.600 -0.060 0.000 1.058 107 K CA -0.206 56.029 56.287 -0.087 0.000 0.920 107 K CB -0.289 32.149 32.500 -0.103 0.000 1.124 107 K HN -0.225 nan 8.250 nan 0.000 0.464 108 K N 0.781 121.145 120.400 -0.059 0.000 2.091 108 K HA -0.219 4.101 4.320 0.001 0.000 0.225 108 K C 2.027 178.623 176.600 -0.006 0.000 1.028 108 K CA 2.425 58.692 56.287 -0.032 0.000 0.965 108 K CB -1.101 31.378 32.500 -0.035 0.000 0.786 108 K HN 0.476 nan 8.250 nan 0.000 0.459 109 G N 0.799 109.596 108.800 -0.004 0.000 2.712 109 G HA2 -0.095 3.865 3.960 0.001 0.000 0.212 109 G HA3 -0.095 3.865 3.960 0.001 0.000 0.212 109 G C 1.341 176.274 174.900 0.056 0.000 1.142 109 G CA 0.038 45.156 45.100 0.029 0.000 0.789 109 G HN 0.224 nan 8.290 nan 0.000 0.535 110 L N 1.087 122.337 121.223 0.044 0.000 2.093 110 L HA 0.096 4.436 4.340 0.001 0.000 0.208 110 L C 2.640 179.604 176.870 0.156 0.000 1.085 110 L CA 2.207 57.102 54.840 0.090 0.000 0.755 110 L CB -0.999 41.090 42.059 0.049 0.000 0.904 110 L HN 0.259 nan 8.230 nan 0.000 0.435 111 A N 0.048 122.930 122.820 0.103 0.000 1.840 111 A HA -0.221 4.099 4.320 0.001 0.000 0.214 111 A C 2.260 179.930 177.584 0.145 0.000 1.198 111 A CA 1.646 53.779 52.037 0.159 0.000 0.608 111 A CB -0.600 18.437 19.000 0.062 0.000 0.839 111 A HN 0.439 nan 8.150 nan 0.000 0.443 112 M N -0.360 119.296 119.600 0.093 0.000 2.153 112 M HA -0.348 4.133 4.480 0.001 0.000 0.253 112 M C 2.355 178.709 176.300 0.090 0.000 1.081 112 M CA 1.815 57.166 55.300 0.085 0.000 1.076 112 M CB -0.434 32.209 32.600 0.071 0.000 1.350 112 M HN 0.567 nan 8.290 nan 0.000 0.401 113 A N -0.658 122.220 122.820 0.097 0.000 1.840 113 A HA -0.096 4.224 4.320 0.001 0.000 0.214 113 A C 2.081 179.704 177.584 0.065 0.000 1.198 113 A CA 1.588 53.675 52.037 0.084 0.000 0.608 113 A CB -0.984 18.069 19.000 0.089 0.000 0.839 113 A HN 0.287 nan 8.150 nan 0.000 0.443 114 V N 0.296 120.246 119.914 0.060 0.000 2.469 114 V HA -0.274 3.846 4.120 0.001 0.000 0.251 114 V C 2.938 179.061 176.094 0.050 0.000 1.064 114 V CA 1.836 64.126 62.300 -0.016 0.000 1.066 114 V CB -1.469 30.260 31.823 -0.157 0.000 0.667 114 V HN 0.645 nan 8.190 nan 0.000 0.461 115 A N 0.739 123.617 122.820 0.097 0.000 1.827 115 A HA -0.347 3.973 4.320 0.001 0.000 0.215 115 A C 2.083 179.714 177.584 0.080 0.000 1.212 115 A CA 2.273 54.371 52.037 0.101 0.000 0.624 115 A CB -1.165 17.895 19.000 0.100 0.000 0.853 115 A HN 0.572 nan 8.150 nan 0.000 0.450 116 D N -1.418 119.025 120.400 0.072 0.000 2.220 116 D HA -0.249 4.391 4.640 0.001 0.000 0.198 116 D C 2.000 178.334 176.300 0.058 0.000 1.001 116 D CA 1.862 55.900 54.000 0.063 0.000 0.875 116 D CB -0.024 40.814 40.800 0.063 0.000 0.921 116 D HN 0.299 nan 8.370 nan 0.000 0.454 117 R N 0.276 120.809 120.500 0.055 0.000 2.062 117 R HA 0.093 4.434 4.340 0.001 0.000 0.231 117 R C 2.096 178.430 176.300 0.057 0.000 1.136 117 R CA 1.824 57.954 56.100 0.050 0.000 0.948 117 R CB -1.126 29.197 30.300 0.038 0.000 0.845 117 R HN 0.202 nan 8.270 nan 0.000 0.430 118 A N 0.627 123.487 122.820 0.067 0.000 1.933 118 A HA -0.159 4.161 4.320 0.001 0.000 0.218 118 A C 2.225 179.847 177.584 0.063 0.000 1.175 118 A CA 1.549 53.631 52.037 0.075 0.000 0.628 118 A CB -0.604 18.456 19.000 0.100 0.000 0.814 118 A HN 0.406 nan 8.150 nan 0.000 0.444 119 R N 0.108 120.645 120.500 0.061 0.000 2.122 119 R HA -0.241 4.100 4.340 0.001 0.000 0.236 119 R C 1.952 178.279 176.300 0.044 0.000 1.129 119 R CA 2.249 58.380 56.100 0.051 0.000 0.925 119 R CB -0.466 29.864 30.300 0.050 0.000 0.850 119 R HN 0.666 nan 8.270 nan 0.000 0.431 120 E N -1.387 118.839 120.200 0.043 0.000 2.273 120 E HA -0.144 4.206 4.350 0.001 0.000 0.198 120 E C 1.255 177.877 176.600 0.037 0.000 1.002 120 E CA 0.774 57.197 56.400 0.038 0.000 0.828 120 E CB -0.079 29.645 29.700 0.039 0.000 0.747 120 E HN 0.781 nan 8.360 nan 0.000 0.491 121 G N 1.038 109.863 108.800 0.042 0.000 2.284 121 G HA2 -0.340 3.621 3.960 0.001 0.000 0.247 121 G HA3 -0.340 3.621 3.960 0.001 0.000 0.247 121 G C 0.985 175.912 174.900 0.045 0.000 1.012 121 G CA 0.523 45.647 45.100 0.041 0.000 0.618 121 G HN 0.102 nan 8.290 nan 0.000 0.521 122 K N 0.053 120.481 120.400 0.046 0.000 2.589 122 K HA 0.004 4.325 4.320 0.001 0.000 0.195 122 K C 1.263 177.902 176.600 0.064 0.000 1.042 122 K CA 0.689 57.007 56.287 0.052 0.000 0.940 122 K CB -0.442 32.089 32.500 0.052 0.000 0.776 122 K HN 0.654 nan 8.250 nan 0.000 0.487 123 L N 1.354 122.617 121.223 0.067 0.000 2.360 123 L HA 0.228 4.568 4.340 0.001 0.000 0.276 123 L C -0.618 176.302 176.870 0.085 0.000 1.121 123 L CA -0.266 54.623 54.840 0.082 0.000 0.845 123 L CB 0.385 42.500 42.059 0.094 0.000 1.143 123 L HN -0.134 nan 8.230 nan 0.000 0.452 124 L N 6.493 127.778 121.223 0.103 0.000 2.381 124 L HA 0.506 4.846 4.340 0.001 0.000 0.274 124 L C -1.046 175.898 176.870 0.122 0.000 0.988 124 L CA -0.562 54.338 54.840 0.100 0.000 0.824 124 L CB 1.840 43.966 42.059 0.111 0.000 1.263 124 L HN 0.668 nan 8.230 nan 0.000 0.410 125 L N 5.622 126.895 121.223 0.084 0.000 2.371 125 L HA 0.663 5.004 4.340 0.001 0.000 0.262 125 L C 0.365 177.284 176.870 0.083 0.000 1.054 125 L CA -0.783 54.104 54.840 0.078 0.000 0.924 125 L CB 0.703 42.717 42.059 -0.075 0.000 1.295 125 L HN 0.454 nan 8.230 nan 0.000 0.441 126 V N 0.503 120.474 119.914 0.094 0.000 4.308 126 V HA 0.519 4.639 4.120 0.001 0.000 0.265 126 V C 0.825 176.929 176.094 0.017 0.000 0.981 126 V CA 1.102 63.417 62.300 0.025 0.000 0.740 126 V CB 0.999 32.824 31.823 0.004 0.000 1.144 126 V HN 0.916 nan 8.190 nan 0.000 0.363 127 E N -1.093 119.041 120.200 -0.112 0.000 1.338 127 E HA 0.224 4.575 4.350 0.001 0.000 0.206 127 E C 0.066 176.552 176.600 -0.191 0.000 0.983 127 E CA 0.372 56.747 56.400 -0.042 0.000 1.002 127 E CB -0.895 28.838 29.700 0.055 0.000 4.624 127 E HN 1.351 nan 8.360 nan 0.000 0.692 128 A N 0.893 123.521 122.820 -0.319 0.000 2.301 128 A HA 0.708 5.028 4.320 0.001 0.000 0.312 128 A C -0.991 176.175 177.584 -0.697 0.000 1.182 128 A CA -0.234 51.651 52.037 -0.253 0.000 0.826 128 A CB 0.149 19.174 19.000 0.042 0.000 1.134 128 A HN 0.125 nan 8.150 nan 0.000 0.501 129 F N 1.950 121.824 119.950 -0.127 0.000 2.794 129 F HA 0.399 4.926 4.527 0.001 0.000 0.353 129 F C 1.215 176.909 175.800 -0.176 0.000 1.371 129 F CA -0.105 57.646 58.000 -0.416 0.000 1.173 129 F CB 0.792 39.588 39.000 -0.341 0.000 1.693 129 F HN 0.708 nan 8.300 nan 0.000 0.606 130 A N 1.328 124.202 122.820 0.090 0.000 1.883 130 A HA 0.060 4.380 4.320 0.001 0.000 0.217 130 A C 1.790 179.459 177.584 0.141 0.000 1.186 130 A CA 1.306 53.453 52.037 0.184 0.000 0.624 130 A CB -0.999 18.181 19.000 0.300 0.000 0.822 130 A HN 0.615 nan 8.150 nan 0.000 0.444 131 G N -1.170 107.714 108.800 0.140 0.000 2.380 131 G HA2 0.449 4.409 3.960 0.001 0.000 0.242 131 G HA3 0.449 4.409 3.960 0.001 0.000 0.242 131 G C -0.474 174.460 174.900 0.056 0.000 1.298 131 G CA 0.720 45.900 45.100 0.132 0.000 0.878 131 G HN 1.245 nan 8.290 nan 0.000 0.542 132 V N 1.855 121.790 119.914 0.036 0.000 3.301 132 V HA 0.566 4.687 4.120 0.001 0.000 0.291 132 V C 0.049 176.136 176.094 -0.012 0.000 1.549 132 V CA -0.404 61.888 62.300 -0.013 0.000 1.061 132 V CB 1.005 32.830 31.823 0.003 0.000 1.154 132 V HN 1.135 nan 8.190 nan 0.000 0.466 133 N N 1.631 120.311 118.700 -0.034 0.000 2.780 133 N HA -0.132 4.609 4.740 0.001 0.000 0.247 133 N C 0.442 175.933 175.510 -0.032 0.000 1.076 133 N CA 0.714 53.748 53.050 -0.027 0.000 0.688 133 N CB -0.957 37.527 38.487 -0.006 0.000 0.957 133 N HN 1.974 nan 8.380 nan 0.000 0.551 134 G N 0.913 109.677 108.800 -0.060 0.000 2.144 134 G HA2 -0.233 3.727 3.960 0.001 0.000 0.251 134 G HA3 -0.233 3.727 3.960 0.001 0.000 0.251 134 G C -0.234 174.649 174.900 -0.028 0.000 0.780 134 G CA 1.150 46.212 45.100 -0.064 0.000 1.183 134 G HN 0.459 nan 8.290 nan 0.000 0.345 135 K N 1.199 121.596 120.400 -0.004 0.000 2.581 135 K HA 0.577 4.897 4.320 0.001 0.000 0.249 135 K C 1.360 178.006 176.600 0.076 0.000 0.966 135 K CA -0.008 56.298 56.287 0.033 0.000 0.811 135 K CB 0.622 33.151 32.500 0.049 0.000 1.223 135 K HN 0.079 nan 8.250 nan 0.000 0.438 136 T N 2.656 117.255 114.554 0.076 0.000 2.570 136 T HA -0.215 4.135 4.350 0.001 0.000 0.266 136 T C 1.111 175.920 174.700 0.182 0.000 1.071 136 T CA 1.804 63.983 62.100 0.132 0.000 1.172 136 T CB -0.176 68.756 68.868 0.106 0.000 0.864 136 T HN 0.596 nan 8.240 nan 0.000 0.421 137 K N 0.998 121.478 120.400 0.133 0.000 2.077 137 K HA -0.223 4.097 4.320 0.001 0.000 0.213 137 K C 2.455 179.147 176.600 0.155 0.000 1.051 137 K CA 1.878 58.242 56.287 0.127 0.000 0.929 137 K CB -0.265 32.289 32.500 0.090 0.000 0.715 137 K HN 0.526 nan 8.250 nan 0.000 0.451 138 E N -0.225 120.071 120.200 0.161 0.000 2.118 138 E HA -0.206 4.144 4.350 0.001 0.000 0.195 138 E C 1.830 178.602 176.600 0.286 0.000 0.992 138 E CA 1.101 57.612 56.400 0.184 0.000 0.804 138 E CB -0.147 29.640 29.700 0.145 0.000 0.741 138 E HN 0.224 nan 8.360 nan 0.000 0.458 139 F N 1.238 121.262 119.950 0.124 0.000 2.037 139 F HA -0.144 4.383 4.527 0.001 0.000 0.291 139 F C 2.164 178.138 175.800 0.290 0.000 1.137 139 F CA 0.830 58.933 58.000 0.171 0.000 1.178 139 F CB -0.827 38.204 39.000 0.051 0.000 0.995 139 F HN -0.066 nan 8.300 nan 0.000 0.472 140 L N 0.972 122.226 121.223 0.053 0.000 2.040 140 L HA -0.321 4.020 4.340 0.001 0.000 0.228 140 L C 2.501 179.387 176.870 0.027 0.000 1.092 140 L CA 2.601 57.461 54.840 0.033 0.000 0.805 140 L CB -1.495 40.656 42.059 0.154 0.000 0.905 140 L HN 0.317 nan 8.230 nan 0.000 0.443 141 A N -1.449 121.424 122.820 0.088 0.000 1.849 141 A HA -0.340 3.980 4.320 0.001 0.000 0.217 141 A C 2.133 179.755 177.584 0.063 0.000 1.202 141 A CA 2.145 54.225 52.037 0.072 0.000 0.629 141 A CB -1.786 17.277 19.000 0.105 0.000 0.834 141 A HN 0.770 nan 8.150 nan 0.000 0.447 142 W N 0.735 122.004 121.300 -0.052 0.000 2.305 142 W HA -0.236 4.425 4.660 0.001 0.000 0.308 142 W C 2.370 178.817 176.519 -0.119 0.000 1.226 142 W CA 2.716 60.031 57.345 -0.049 0.000 1.253 142 W CB -0.256 29.226 29.460 0.037 0.000 1.146 142 W HN 0.463 nan 8.180 nan 0.000 0.507 143 A N 0.801 123.663 122.820 0.070 0.000 1.852 143 A HA -0.354 3.966 4.320 0.001 0.000 0.217 143 A C 2.065 179.514 177.584 -0.224 0.000 1.215 143 A CA 2.504 54.481 52.037 -0.100 0.000 0.641 143 A CB -1.488 17.407 19.000 -0.174 0.000 0.838 143 A HN 0.397 nan 8.150 nan 0.000 0.450 144 K N -0.758 119.557 120.400 -0.141 0.000 2.189 144 K HA -0.236 4.084 4.320 0.001 0.000 0.207 144 K C 1.364 177.830 176.600 -0.223 0.000 1.046 144 K CA 1.789 57.988 56.287 -0.148 0.000 0.928 144 K CB -0.122 32.318 32.500 -0.100 0.000 0.720 144 K HN 0.417 nan 8.250 nan 0.000 0.458 145 E N -0.857 119.139 120.200 -0.340 0.000 2.516 145 E HA -0.081 4.270 4.350 0.001 0.000 0.199 145 E C 0.680 177.022 176.600 -0.430 0.000 1.069 145 E CA 0.750 56.917 56.400 -0.388 0.000 0.876 145 E CB 0.487 29.896 29.700 -0.485 0.000 0.843 145 E HN 0.427 nan 8.360 nan 0.000 0.530 146 A N -0.926 121.635 122.820 -0.431 0.000 2.603 146 A HA 0.499 4.819 4.320 0.001 0.000 0.277 146 A C 1.192 178.675 177.584 -0.169 0.000 1.158 146 A CA 0.355 52.188 52.037 -0.340 0.000 0.962 146 A CB 0.370 19.089 19.000 -0.468 0.000 1.189 146 A HN 0.107 nan 8.150 nan 0.000 0.552 147 G N -0.295 108.419 108.800 -0.144 0.000 2.142 147 G HA2 -0.171 3.789 3.960 0.001 0.000 0.225 147 G HA3 -0.171 3.789 3.960 0.001 0.000 0.225 147 G C 0.053 174.923 174.900 -0.049 0.000 1.015 147 G CA 0.165 45.212 45.100 -0.088 0.000 0.716 147 G HN 0.527 nan 8.290 nan 0.000 0.508 148 L N 1.479 122.676 121.223 -0.042 0.000 2.598 148 L HA 0.285 4.625 4.340 0.001 0.000 0.241 148 L C 0.948 177.771 176.870 -0.079 0.000 1.244 148 L CA -0.073 54.813 54.840 0.077 0.000 1.198 148 L CB 0.271 42.453 42.059 0.205 0.000 1.448 148 L HN 0.285 nan 8.230 nan 0.000 0.406 149 D N -0.513 119.754 120.400 -0.222 0.000 2.333 149 D HA 0.043 4.683 4.640 0.001 0.000 0.208 149 D C 1.468 177.348 176.300 -0.700 0.000 0.984 149 D CA 0.716 54.508 54.000 -0.347 0.000 0.873 149 D CB 0.337 41.003 40.800 -0.223 0.000 0.935 149 D HN 0.408 nan 8.370 nan 0.000 0.521 150 G N -0.371 107.824 108.800 -1.009 0.000 2.131 150 G HA2 -0.265 3.695 3.960 0.001 0.000 0.201 150 G HA3 -0.265 3.695 3.960 0.001 0.000 0.201 150 G C 0.915 175.451 174.900 -0.606 0.000 1.000 150 G CA 0.272 44.425 45.100 -1.579 0.000 0.680 150 G HN 0.276 nan 8.290 nan 0.000 0.514 151 S N -0.323 115.181 115.700 -0.326 0.000 2.535 151 S HA 0.275 4.745 4.470 0.001 0.000 0.214 151 S C 0.528 175.100 174.600 -0.045 0.000 0.980 151 S CA 0.458 58.567 58.200 -0.152 0.000 0.907 151 S CB 0.398 63.527 63.200 -0.118 0.000 0.790 151 S HN 0.642 nan 8.310 nan 0.000 0.510 152 E N 1.989 122.205 120.200 0.026 0.000 2.432 152 E HA 0.168 4.518 4.350 0.001 0.000 0.272 152 E C -0.901 175.826 176.600 0.212 0.000 0.937 152 E CA -0.343 56.114 56.400 0.096 0.000 0.812 152 E CB 1.564 31.315 29.700 0.086 0.000 1.377 152 E HN 0.254 nan 8.360 nan 0.000 0.399 153 S N 1.238 117.064 115.700 0.211 0.000 2.626 153 S HA 0.085 4.555 4.470 0.001 0.000 0.303 153 S C 0.204 174.925 174.600 0.202 0.000 1.256 153 S CA -0.324 58.034 58.200 0.263 0.000 1.069 153 S CB 0.292 63.592 63.200 0.167 0.000 0.807 153 S HN 0.232 nan 8.310 nan 0.000 0.500 154 V N 4.849 124.889 119.914 0.210 0.000 2.604 154 V HA 0.451 4.571 4.120 0.001 0.000 0.305 154 V C -0.138 175.997 176.094 0.068 0.000 1.043 154 V CA -1.066 61.325 62.300 0.151 0.000 0.888 154 V CB 1.624 33.583 31.823 0.227 0.000 0.995 154 V HN 0.961 nan 8.190 nan 0.000 0.429 155 L N 5.648 126.900 121.223 0.048 0.000 2.319 155 L HA 0.552 4.893 4.340 0.001 0.000 0.280 155 L C -0.720 176.162 176.870 0.020 0.000 1.099 155 L CA 0.175 55.021 54.840 0.009 0.000 0.828 155 L CB 0.977 43.035 42.059 -0.000 0.000 1.150 155 L HN 0.607 nan 8.230 nan 0.000 0.442 156 L N 7.324 128.533 121.223 -0.022 0.000 2.305 156 L HA 0.679 5.019 4.340 0.001 0.000 0.284 156 L C -0.908 175.933 176.870 -0.048 0.000 1.013 156 L CA -0.455 54.369 54.840 -0.026 0.000 0.819 156 L CB 1.604 43.597 42.059 -0.110 0.000 1.227 156 L HN 0.532 nan 8.230 nan 0.000 0.417 157 V N 2.177 122.088 119.914 -0.004 0.000 2.577 157 V HA 0.930 5.050 4.120 0.001 0.000 0.303 157 V C -0.628 175.468 176.094 0.003 0.000 1.042 157 V CA 0.034 62.326 62.300 -0.013 0.000 0.872 157 V CB 1.501 33.332 31.823 0.013 0.000 0.998 157 V HN 0.936 nan 8.190 nan 0.000 0.423 158 T N 2.900 117.420 114.554 -0.056 0.000 2.840 158 T HA 0.618 4.969 4.350 0.001 0.000 0.317 158 T C 0.752 175.404 174.700 -0.081 0.000 1.401 158 T CA 0.240 62.299 62.100 -0.069 0.000 1.028 158 T CB 1.791 70.532 68.868 -0.210 0.000 1.317 158 T HN 1.300 nan 8.240 nan 0.000 0.495 159 G N 1.582 110.349 108.800 -0.056 0.000 3.088 159 G HA2 0.129 4.090 3.960 0.001 0.000 0.212 159 G HA3 0.129 4.090 3.960 0.001 0.000 0.212 159 G C 0.411 175.253 174.900 -0.096 0.000 1.173 159 G CA -0.208 44.859 45.100 -0.055 0.000 0.779 159 G HN 0.718 nan 8.290 nan 0.000 0.540 160 N N 0.756 119.360 118.700 -0.161 0.000 2.439 160 N HA 0.108 4.849 4.740 0.001 0.000 0.249 160 N C -0.090 175.287 175.510 -0.223 0.000 1.003 160 N CA -0.240 52.690 53.050 -0.201 0.000 0.942 160 N CB 0.538 38.842 38.487 -0.305 0.000 1.115 160 N HN 0.104 nan 8.380 nan 0.000 0.505 161 E N 3.628 123.730 120.200 -0.163 0.000 2.379 161 E HA 0.006 4.356 4.350 0.001 0.000 0.209 161 E C 0.141 176.638 176.600 -0.171 0.000 1.284 161 E CA 0.107 56.413 56.400 -0.157 0.000 1.333 161 E CB 0.349 29.982 29.700 -0.111 0.000 1.307 161 E HN 0.638 nan 8.360 nan 0.000 0.441 162 L N -1.847 119.242 121.223 -0.225 0.000 2.860 162 L HA -0.008 4.332 4.340 0.001 0.000 0.251 162 L C 1.723 178.410 176.870 -0.304 0.000 1.041 162 L CA 0.305 55.017 54.840 -0.213 0.000 0.985 162 L CB 0.281 42.246 42.059 -0.157 0.000 1.656 162 L HN 0.010 nan 8.230 nan 0.000 0.526 163 V N 0.132 119.774 119.914 -0.453 0.000 2.490 163 V HA -0.250 3.870 4.120 0.001 0.000 0.250 163 V C 2.683 178.419 176.094 -0.597 0.000 1.061 163 V CA 1.802 63.695 62.300 -0.678 0.000 1.064 163 V CB -0.591 30.588 31.823 -1.072 0.000 0.670 163 V HN 0.330 nan 8.190 nan 0.000 0.461 164 R N 0.663 120.907 120.500 -0.427 0.000 2.064 164 R HA -0.052 4.289 4.340 0.001 0.000 0.228 164 R C 2.513 178.633 176.300 -0.300 0.000 1.144 164 R CA 1.560 57.457 56.100 -0.338 0.000 0.932 164 R CB -0.448 29.707 30.300 -0.241 0.000 0.833 164 R HN 0.357 nan 8.270 nan 0.000 0.429 165 R N 0.284 120.643 120.500 -0.234 0.000 2.159 165 R HA -0.101 4.239 4.340 0.001 0.000 0.237 165 R C 2.116 178.304 176.300 -0.186 0.000 1.131 165 R CA 1.153 57.149 56.100 -0.173 0.000 0.982 165 R CB -0.633 29.587 30.300 -0.133 0.000 0.868 165 R HN 0.315 nan 8.270 nan 0.000 0.453 166 A N 1.799 124.463 122.820 -0.259 0.000 1.834 166 A HA -0.121 4.199 4.320 0.001 0.000 0.216 166 A C 2.125 179.542 177.584 -0.278 0.000 1.203 166 A CA 1.902 53.793 52.037 -0.243 0.000 0.621 166 A CB -0.831 17.937 19.000 -0.387 0.000 0.841 166 A HN 0.402 nan 8.150 nan 0.000 0.446 167 A N -2.843 119.644 122.820 -0.555 0.000 3.789 167 A HA 0.348 4.668 4.320 0.001 0.000 0.163 167 A C 1.583 179.003 177.584 -0.273 0.000 1.580 167 A CA 1.422 53.157 52.037 -0.504 0.000 0.919 167 A CB -0.555 17.976 19.000 -0.781 0.000 1.117 167 A HN 0.582 nan 8.150 nan 0.000 0.453 168 R N -2.033 118.304 120.500 -0.272 0.000 1.207 168 R HA -0.230 4.110 4.340 0.001 0.000 0.017 168 R C 1.252 177.475 176.300 -0.128 0.000 0.961 168 R CA 1.548 57.540 56.100 -0.180 0.000 1.977 168 R CB -1.570 28.637 30.300 -0.154 0.000 0.138 168 R HN 0.676 nan 8.270 nan 0.000 0.729 169 N N 1.571 120.213 118.700 -0.097 0.000 2.678 169 N HA -0.050 4.690 4.740 0.001 0.000 0.199 169 N C -0.761 174.722 175.510 -0.044 0.000 1.353 169 N CA 0.681 53.700 53.050 -0.053 0.000 0.916 169 N CB -0.073 38.399 38.487 -0.025 0.000 1.057 169 N HN 0.114 nan 8.380 nan 0.000 0.449 170 L N 1.888 123.047 121.223 -0.107 0.000 2.296 170 L HA 0.340 4.680 4.340 0.001 0.000 0.286 170 L C -1.339 175.450 176.870 -0.134 0.000 1.023 170 L CA -1.407 53.333 54.840 -0.167 0.000 0.812 170 L CB 1.547 43.364 42.059 -0.402 0.000 1.223 170 L HN -0.085 nan 8.230 nan 0.000 0.421 171 P HA -0.052 nan 4.420 nan 0.000 0.242 171 P C 0.434 177.885 177.300 0.252 0.000 1.197 171 P CA 0.852 64.045 63.100 0.155 0.000 0.765 171 P CB 0.128 31.962 31.700 0.224 0.000 0.936 172 W N -2.142 119.190 121.300 0.053 0.000 2.036 172 W HA 0.449 5.110 4.660 0.001 0.000 0.298 172 W C -1.237 175.327 176.519 0.074 0.000 0.885 172 W CA -0.379 56.997 57.345 0.053 0.000 1.488 172 W CB -0.107 29.385 29.460 0.054 0.000 1.079 172 W HN -0.362 nan 8.180 nan 0.000 0.506 173 V N 2.669 122.418 119.914 -0.275 0.000 2.407 173 V HA 0.287 4.408 4.120 0.001 0.000 0.291 173 V C -0.075 175.921 176.094 -0.164 0.000 1.018 173 V CA -0.623 61.497 62.300 -0.300 0.000 0.842 173 V CB 2.039 33.578 31.823 -0.474 0.000 0.996 173 V HN -0.140 nan 8.190 nan 0.000 0.426 174 V N 4.247 124.100 119.914 -0.102 0.000 2.284 174 V HA 0.191 4.311 4.120 0.001 0.000 0.260 174 V C 0.936 176.970 176.094 -0.100 0.000 1.084 174 V CA -0.163 62.087 62.300 -0.083 0.000 0.894 174 V CB 0.993 32.783 31.823 -0.053 0.000 1.119 174 V HN 0.970 nan 8.190 nan 0.000 0.484 175 T N 5.641 120.122 114.554 -0.123 0.000 2.934 175 T HA 0.363 4.714 4.350 0.001 0.000 0.306 175 T C -0.757 173.881 174.700 -0.102 0.000 1.042 175 T CA 0.332 62.349 62.100 -0.139 0.000 1.145 175 T CB 0.165 68.943 68.868 -0.150 0.000 0.982 175 T HN 0.585 nan 8.240 nan 0.000 0.544 176 L N 4.675 125.837 121.223 -0.103 0.000 2.787 176 L HA 0.667 5.007 4.340 0.001 0.000 0.260 176 L C -0.243 176.585 176.870 -0.070 0.000 0.921 176 L CA -0.109 54.687 54.840 -0.073 0.000 0.984 176 L CB 0.775 42.804 42.059 -0.050 0.000 1.519 176 L HN 0.914 nan 8.230 nan 0.000 0.452 177 A N 5.937 128.721 122.820 -0.059 0.000 2.261 177 A HA 0.692 5.012 4.320 0.001 0.000 0.275 177 A C -1.977 175.592 177.584 -0.026 0.000 1.246 177 A CA 0.069 52.075 52.037 -0.052 0.000 0.810 177 A CB -0.413 18.561 19.000 -0.044 0.000 1.168 177 A HN 0.729 nan 8.150 nan 0.000 0.506 178 P HA 0.138 nan 4.420 nan 0.000 0.264 178 P C 0.202 177.516 177.300 0.024 0.000 1.259 178 P CA 0.587 63.695 63.100 0.014 0.000 0.841 178 P CB 0.563 32.279 31.700 0.027 0.000 1.232 179 E N 0.771 120.979 120.200 0.014 0.000 2.075 179 E HA 0.074 4.424 4.350 0.001 0.000 0.190 179 E C 2.097 178.711 176.600 0.022 0.000 0.969 179 E CA 0.994 57.405 56.400 0.018 0.000 0.815 179 E CB -1.297 28.408 29.700 0.008 0.000 0.776 179 E HN 0.139 nan 8.360 nan 0.000 0.457 180 G N 1.353 110.159 108.800 0.010 0.000 3.194 180 G HA2 -0.108 3.853 3.960 0.001 0.000 0.208 180 G HA3 -0.108 3.853 3.960 0.001 0.000 0.208 180 G C 0.179 175.095 174.900 0.026 0.000 1.240 180 G CA -0.281 44.827 45.100 0.013 0.000 1.044 180 G HN 0.086 nan 8.290 nan 0.000 0.495 181 L N 2.168 123.415 121.223 0.039 0.000 2.694 181 L HA 0.126 4.466 4.340 0.001 0.000 0.287 181 L C 0.329 177.244 176.870 0.076 0.000 1.249 181 L CA -0.745 54.128 54.840 0.054 0.000 1.177 181 L CB -1.454 40.654 42.059 0.082 0.000 1.435 181 L HN 0.414 nan 8.230 nan 0.000 0.440 182 N N 1.205 119.948 118.700 0.072 0.000 2.419 182 N HA 0.287 5.027 4.740 0.001 0.000 0.277 182 N C 1.051 176.632 175.510 0.118 0.000 1.006 182 N CA -0.378 52.736 53.050 0.106 0.000 0.923 182 N CB 1.432 39.980 38.487 0.101 0.000 1.140 182 N HN 0.176 nan 8.380 nan 0.000 0.488 183 V N -0.240 119.760 119.914 0.142 0.000 2.794 183 V HA -0.264 3.856 4.120 0.001 0.000 0.260 183 V C 1.659 177.862 176.094 0.181 0.000 1.103 183 V CA 1.197 63.582 62.300 0.142 0.000 1.125 183 V CB -1.562 30.347 31.823 0.143 0.000 0.702 183 V HN 0.747 nan 8.190 nan 0.000 0.494 184 Y N 2.138 122.465 120.300 0.044 0.000 2.130 184 Y HA -0.064 4.486 4.550 0.001 0.000 0.287 184 Y C 2.372 178.288 175.900 0.027 0.000 1.124 184 Y CA 1.810 59.929 58.100 0.031 0.000 1.118 184 Y CB -0.707 37.754 38.460 0.002 0.000 0.994 184 Y HN 0.261 nan 8.280 nan 0.000 0.497 185 D N 0.338 120.691 120.400 -0.079 0.000 2.149 185 D HA -0.211 4.430 4.640 0.001 0.000 0.198 185 D C 2.389 178.630 176.300 -0.098 0.000 0.990 185 D CA 1.715 55.611 54.000 -0.173 0.000 0.839 185 D CB -0.254 40.502 40.800 -0.073 0.000 0.948 185 D HN 0.447 nan 8.370 nan 0.000 0.460 186 I N 0.497 121.054 120.570 -0.022 0.000 2.264 186 I HA -0.230 3.941 4.170 0.001 0.000 0.248 186 I C 2.343 178.460 176.117 0.000 0.000 1.111 186 I CA 0.740 62.040 61.300 -0.000 0.000 1.382 186 I CB -0.083 37.933 38.000 0.027 0.000 1.060 186 I HN -0.087 nan 8.210 nan 0.000 0.418 187 V N 1.514 121.429 119.914 0.003 0.000 2.535 187 V HA -0.160 3.960 4.120 0.001 0.000 0.246 187 V C 2.534 178.613 176.094 -0.025 0.000 1.045 187 V CA 1.440 63.751 62.300 0.018 0.000 1.058 187 V CB -0.731 31.138 31.823 0.078 0.000 0.689 187 V HN 0.474 nan 8.190 nan 0.000 0.461 188 R N 1.895 122.318 120.500 -0.127 0.000 2.105 188 R HA -0.109 4.232 4.340 0.001 0.000 0.239 188 R C 1.177 177.437 176.300 -0.066 0.000 1.135 188 R CA 1.537 57.547 56.100 -0.150 0.000 0.967 188 R CB -1.309 28.791 30.300 -0.333 0.000 0.861 188 R HN 0.593 nan 8.270 nan 0.000 0.442 189 T N -1.447 113.078 114.554 -0.049 0.000 2.907 189 T HA 0.235 4.585 4.350 0.001 0.000 0.284 189 T C 0.540 175.255 174.700 0.025 0.000 1.004 189 T CA -0.885 61.215 62.100 -0.001 0.000 1.063 189 T CB 2.362 71.232 68.868 0.004 0.000 0.992 189 T HN 0.215 nan 8.240 nan 0.000 0.483 190 E N 0.684 120.912 120.200 0.047 0.000 2.158 190 E HA 0.051 4.401 4.350 0.001 0.000 0.191 190 E C 0.973 177.609 176.600 0.059 0.000 0.982 190 E CA 0.440 56.871 56.400 0.050 0.000 0.823 190 E CB 0.315 30.047 29.700 0.054 0.000 0.766 190 E HN 0.509 nan 8.360 nan 0.000 0.468 191 R N 0.859 121.406 120.500 0.077 0.000 2.621 191 R HA 0.467 4.807 4.340 0.001 0.000 0.292 191 R C -1.653 174.700 176.300 0.089 0.000 0.969 191 R CA -0.529 55.624 56.100 0.088 0.000 0.887 191 R CB 1.317 31.687 30.300 0.117 0.000 1.180 191 R HN 0.015 nan 8.270 nan 0.000 0.450 192 L N 4.471 125.743 121.223 0.082 0.000 2.341 192 L HA 0.593 4.934 4.340 0.001 0.000 0.278 192 L C -1.451 175.483 176.870 0.107 0.000 1.005 192 L CA -0.858 54.028 54.840 0.076 0.000 0.818 192 L CB 1.940 44.027 42.059 0.046 0.000 1.259 192 L HN 0.404 nan 8.230 nan 0.000 0.418 193 V N 6.446 126.434 119.914 0.124 0.000 2.378 193 V HA 0.489 4.610 4.120 0.001 0.000 0.288 193 V C -0.006 176.184 176.094 0.161 0.000 1.016 193 V CA -0.246 62.154 62.300 0.168 0.000 0.840 193 V CB 1.516 33.478 31.823 0.231 0.000 0.994 193 V HN 0.798 nan 8.190 nan 0.000 0.431 194 M N 2.890 122.602 119.600 0.187 0.000 2.591 194 M HA 0.447 4.927 4.480 0.001 0.000 0.306 194 M C -0.130 176.313 176.300 0.239 0.000 1.190 194 M CA -0.608 54.816 55.300 0.207 0.000 0.889 194 M CB 2.561 35.306 32.600 0.242 0.000 1.728 194 M HN 0.672 nan 8.290 nan 0.000 0.458 195 D N 0.377 120.920 120.400 0.237 0.000 2.206 195 D HA 0.259 4.900 4.640 0.001 0.000 0.272 195 D C 0.617 177.062 176.300 0.242 0.000 1.196 195 D CA 0.296 54.443 54.000 0.244 0.000 1.012 195 D CB 0.734 41.656 40.800 0.204 0.000 1.139 195 D HN 0.537 nan 8.370 nan 0.000 0.522 196 L N -0.888 120.464 121.223 0.215 0.000 2.624 196 L HA 0.181 4.521 4.340 0.001 0.000 0.222 196 L C 1.538 178.546 176.870 0.230 0.000 1.046 196 L CA -0.090 54.873 54.840 0.205 0.000 0.872 196 L CB 0.003 42.143 42.059 0.135 0.000 1.190 196 L HN 0.345 nan 8.230 nan 0.000 0.487 197 D N 1.017 121.524 120.400 0.178 0.000 2.149 197 D HA -0.067 4.573 4.640 0.001 0.000 0.201 197 D C 2.094 178.494 176.300 0.167 0.000 0.972 197 D CA 1.398 55.487 54.000 0.149 0.000 0.835 197 D CB 0.342 41.202 40.800 0.101 0.000 0.966 197 D HN 0.263 nan 8.370 nan 0.000 0.476 198 A N 0.055 122.979 122.820 0.173 0.000 1.930 198 A HA -0.142 4.178 4.320 0.001 0.000 0.217 198 A C 2.049 179.759 177.584 0.210 0.000 1.175 198 A CA 0.813 52.941 52.037 0.152 0.000 0.627 198 A CB -1.003 18.071 19.000 0.123 0.000 0.815 198 A HN 0.340 nan 8.150 nan 0.000 0.443 199 W N 0.477 121.834 121.300 0.095 0.000 2.518 199 W HA -0.020 4.640 4.660 0.001 0.000 0.273 199 W C 2.094 178.730 176.519 0.194 0.000 1.247 199 W CA 1.229 58.641 57.345 0.111 0.000 1.288 199 W CB 0.304 29.802 29.460 0.064 0.000 1.107 199 W HN 0.445 nan 8.180 nan 0.000 0.586 200 E N -0.023 120.466 120.200 0.481 0.000 2.158 200 E HA -0.181 4.169 4.350 0.001 0.000 0.191 200 E C 2.053 178.761 176.600 0.180 0.000 0.982 200 E CA 1.109 57.722 56.400 0.356 0.000 0.823 200 E CB -0.315 29.539 29.700 0.257 0.000 0.766 200 E HN 0.186 nan 8.360 nan 0.000 0.468 201 V N 0.978 120.978 119.914 0.143 0.000 2.913 201 V HA -0.166 3.954 4.120 0.001 0.000 0.260 201 V C 1.836 177.953 176.094 0.038 0.000 1.098 201 V CA 1.360 63.704 62.300 0.072 0.000 1.121 201 V CB -0.751 31.112 31.823 0.066 0.000 0.714 201 V HN 0.360 nan 8.190 nan 0.000 0.487 202 F N 0.283 120.145 119.950 -0.145 0.000 2.367 202 F HA 0.008 4.535 4.527 0.001 0.000 0.298 202 F C 2.192 177.827 175.800 -0.274 0.000 1.094 202 F CA 1.306 59.143 58.000 -0.272 0.000 1.409 202 F CB -0.108 38.577 39.000 -0.525 0.000 1.064 202 F HN 0.152 nan 8.300 nan 0.000 0.528 203 Q N 0.656 120.310 119.800 -0.243 0.000 2.364 203 Q HA -0.094 4.246 4.340 0.001 0.000 0.207 203 Q C 1.529 177.404 176.000 -0.208 0.000 0.970 203 Q CA 0.854 56.518 55.803 -0.232 0.000 0.888 203 Q CB -0.501 28.262 28.738 0.041 0.000 0.951 203 Q HN 0.571 nan 8.270 nan 0.000 0.469 204 N N 0.064 118.665 118.700 -0.166 0.000 2.336 204 N HA -0.057 4.683 4.740 0.001 0.000 0.177 204 N C 1.211 176.621 175.510 -0.166 0.000 1.018 204 N CA 0.205 53.184 53.050 -0.119 0.000 0.878 204 N CB 0.004 38.455 38.487 -0.060 0.000 0.997 204 N HN 0.134 nan 8.380 nan 0.000 0.433 205 R N 1.002 121.363 120.500 -0.231 0.000 2.391 205 R HA 0.096 4.437 4.340 0.001 0.000 0.225 205 R C 0.153 176.267 176.300 -0.310 0.000 1.079 205 R CA 0.266 56.231 56.100 -0.225 0.000 1.147 205 R CB -0.074 30.101 30.300 -0.209 0.000 1.103 205 R HN 0.122 nan 8.270 nan 0.000 0.499 206 I N -3.326 117.059 120.570 -0.308 0.000 3.097 206 I HA 0.517 4.688 4.170 0.001 0.000 0.176 206 I C 0.525 176.537 176.117 -0.176 0.000 0.453 206 I CA -0.397 60.729 61.300 -0.289 0.000 2.938 206 I CB 0.370 38.106 38.000 -0.440 0.000 1.375 206 I HN 0.111 nan 8.210 nan 0.000 0.492 207 G N 0.000 108.711 108.800 -0.148 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 207 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925