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 1w6f_1_B DATA FIRST_RESID 7 DATA SEQUENCE GYLTRIGLDG RPRPDLGTLH AIVAAHNRSI PFENLDPLLG IPVADLSAEA DATA SEQUENCE LFAKLVDRRR GGYCYEHNGL LGYVLEELGF EVERLSGRVV WMRADDAPLP DATA SEQUENCE AQTHNVLSVA VPGADGRYLV DVGFGGQTLT SPIRLEAGPV QQTRHEPYRL DATA SEQUENCE TRHGDDHTLA AQVRGEWQPL YTFTTEPRPR IDLEVGSWYV STHPGSHFVT DATA SEQUENCE GLTVAVVTDD ARYNLRGRNL AVHRSGATEH IRFDSAAQVL DAIVNRFGID DATA SEQUENCE LGDLAGRDVQ ARVAEVLDT 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 175.004 174.900 0.174 0.000 0.946 7 G CA 0.000 45.187 45.100 0.144 0.000 0.502 8 Y N 1.981 122.383 120.300 0.170 0.000 2.114 8 Y HA 0.080 4.630 4.550 -0.000 0.000 0.284 8 Y C 2.577 178.526 175.900 0.082 0.000 1.143 8 Y CA 2.184 60.361 58.100 0.128 0.000 1.135 8 Y CB -0.300 38.278 38.460 0.196 0.000 0.980 8 Y HN 0.156 nan 8.280 nan 0.000 0.499 9 L N -0.828 120.448 121.223 0.088 0.000 2.042 9 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 9 L C 2.369 179.189 176.870 -0.083 0.000 1.076 9 L CA 1.929 56.762 54.840 -0.012 0.000 0.749 9 L CB -1.056 41.065 42.059 0.104 0.000 0.893 9 L HN 0.206 nan 8.230 nan 0.000 0.432 10 T N -1.004 113.530 114.554 -0.033 0.000 2.746 10 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 10 T C 1.996 176.645 174.700 -0.085 0.000 1.039 10 T CA 1.431 63.508 62.100 -0.038 0.000 1.142 10 T CB -0.219 68.647 68.868 -0.003 0.000 0.866 10 T HN 0.153 nan 8.240 nan 0.000 0.444 11 R N 1.651 122.079 120.500 -0.120 0.000 2.117 11 R HA -0.079 4.260 4.340 -0.000 0.000 0.243 11 R C 2.097 178.263 176.300 -0.223 0.000 1.143 11 R CA 1.507 57.510 56.100 -0.161 0.000 0.968 11 R CB -0.624 29.570 30.300 -0.177 0.000 0.863 11 R HN 0.691 nan 8.270 nan 0.000 0.444 12 I N -4.092 116.283 120.570 -0.325 0.000 3.883 12 I HA 0.445 4.615 4.170 -0.000 0.000 0.326 12 I C 0.774 176.809 176.117 -0.138 0.000 1.283 12 I CA 0.421 61.556 61.300 -0.275 0.000 1.161 12 I CB 0.552 38.300 38.000 -0.421 0.000 1.012 12 I HN 0.240 nan 8.210 nan 0.000 0.421 13 G N 2.016 110.753 108.800 -0.105 0.000 2.149 13 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.235 13 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.235 13 G C -0.162 174.722 174.900 -0.026 0.000 1.018 13 G CA 0.125 45.196 45.100 -0.050 0.000 0.728 13 G HN 0.378 nan 8.290 nan 0.000 0.508 14 L N -0.644 120.563 121.223 -0.028 0.000 2.332 14 L HA 0.558 4.897 4.340 -0.000 0.000 0.269 14 L C 0.587 177.467 176.870 0.017 0.000 1.016 14 L CA -0.912 53.932 54.840 0.007 0.000 0.809 14 L CB 1.137 43.212 42.059 0.027 0.000 1.280 14 L HN -0.040 nan 8.230 nan 0.000 0.447 15 D N -0.097 120.321 120.400 0.031 0.000 2.392 15 D HA 0.189 4.829 4.640 -0.000 0.000 0.206 15 D C 0.741 177.064 176.300 0.038 0.000 1.046 15 D CA 0.543 54.561 54.000 0.030 0.000 0.865 15 D CB 1.479 42.295 40.800 0.026 0.000 0.969 15 D HN 0.716 nan 8.370 nan 0.000 0.509 16 G N -0.244 108.586 108.800 0.050 0.000 3.508 16 G HA2 0.267 4.226 3.960 -0.000 0.000 0.172 16 G HA3 0.267 4.226 3.960 -0.000 0.000 0.172 16 G C -0.978 173.962 174.900 0.067 0.000 1.231 16 G CA -0.590 44.540 45.100 0.050 0.000 1.218 16 G HN 0.000 nan 8.290 nan 0.000 0.709 17 R N 1.755 122.292 120.500 0.062 0.000 2.409 17 R HA 0.516 4.856 4.340 -0.000 0.000 0.313 17 R C -2.474 173.868 176.300 0.070 0.000 0.953 17 R CA -1.297 54.848 56.100 0.075 0.000 0.849 17 R CB 1.893 32.230 30.300 0.061 0.000 1.171 17 R HN 0.381 nan 8.270 nan 0.000 0.458 18 P HA 0.287 nan 4.420 nan 0.000 0.279 18 P C -0.898 176.444 177.300 0.069 0.000 1.252 18 P CA -0.577 62.576 63.100 0.087 0.000 0.811 18 P CB 1.110 32.883 31.700 0.122 0.000 1.035 19 R N 1.439 121.965 120.500 0.042 0.000 2.490 19 R HA 0.249 4.589 4.340 -0.000 0.000 0.278 19 R C -1.800 174.461 176.300 -0.066 0.000 1.069 19 R CA -1.504 54.587 56.100 -0.015 0.000 1.080 19 R CB 0.150 30.441 30.300 -0.016 0.000 1.030 19 R HN 0.397 nan 8.270 nan 0.000 0.491 20 P HA 0.007 nan 4.420 nan 0.000 0.235 20 P C -1.466 175.528 177.300 -0.509 0.000 1.765 20 P CA 0.111 62.746 63.100 -0.776 0.000 1.034 20 P CB -0.080 31.111 31.700 -0.848 0.000 1.984 21 D N 0.341 120.693 120.400 -0.080 0.000 2.614 21 D HA 0.090 4.730 4.640 -0.000 0.000 0.264 21 D C 0.888 177.318 176.300 0.216 0.000 1.092 21 D CA -0.980 53.056 54.000 0.060 0.000 1.071 21 D CB 0.297 41.107 40.800 0.018 0.000 1.443 21 D HN -0.137 nan 8.370 nan 0.000 0.528 22 L N 0.800 122.088 121.223 0.107 0.000 2.083 22 L HA 0.134 4.474 4.340 -0.000 0.000 0.209 22 L C 2.127 179.079 176.870 0.137 0.000 1.083 22 L CA 2.612 57.473 54.840 0.035 0.000 0.752 22 L CB -1.098 40.936 42.059 -0.043 0.000 0.899 22 L HN 0.718 nan 8.230 nan 0.000 0.433 23 G N -2.096 106.771 108.800 0.112 0.000 2.442 23 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.219 23 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.219 23 G C 1.488 176.470 174.900 0.138 0.000 1.141 23 G CA 1.188 46.350 45.100 0.105 0.000 0.763 23 G HN 0.419 nan 8.290 nan 0.000 0.554 24 T N 0.801 115.447 114.554 0.153 0.000 2.777 24 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 24 T C 2.263 177.035 174.700 0.119 0.000 1.040 24 T CA 0.992 63.196 62.100 0.173 0.000 1.141 24 T CB -0.195 68.834 68.868 0.269 0.000 0.868 24 T HN 0.103 nan 8.240 nan 0.000 0.444 25 L N 0.906 122.158 121.223 0.047 0.000 2.012 25 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 25 L C 2.394 179.171 176.870 -0.155 0.000 1.073 25 L CA 1.850 56.576 54.840 -0.189 0.000 0.748 25 L CB -0.719 41.125 42.059 -0.358 0.000 0.891 25 L HN 0.411 nan 8.230 nan 0.000 0.431 26 H N -1.114 117.911 119.070 -0.075 0.000 2.352 26 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 26 H C 2.037 177.363 175.328 -0.003 0.000 1.097 26 H CA 1.493 57.518 56.048 -0.040 0.000 1.311 26 H CB -0.095 29.651 29.762 -0.027 0.000 1.377 26 H HN 0.497 nan 8.280 nan 0.000 0.504 27 A N 0.901 123.801 122.820 0.133 0.000 1.929 27 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 27 A C 2.599 180.235 177.584 0.087 0.000 1.176 27 A CA 0.834 52.931 52.037 0.100 0.000 0.628 27 A CB -0.567 18.488 19.000 0.091 0.000 0.816 27 A HN 0.249 nan 8.150 nan 0.000 0.444 28 I N -0.534 120.085 120.570 0.081 0.000 2.286 28 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 28 I C 2.318 178.504 176.117 0.116 0.000 1.104 28 I CA 0.795 62.164 61.300 0.115 0.000 1.397 28 I CB -0.231 37.845 38.000 0.128 0.000 1.072 28 I HN 0.136 nan 8.210 nan 0.000 0.417 29 V N 1.188 121.121 119.914 0.033 0.000 2.287 29 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 29 V C 2.751 178.893 176.094 0.081 0.000 1.053 29 V CA 2.164 64.472 62.300 0.013 0.000 1.027 29 V CB -1.060 30.709 31.823 -0.088 0.000 0.646 29 V HN 0.507 nan 8.190 nan 0.000 0.447 30 A N -0.167 122.701 122.820 0.081 0.000 1.883 30 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 30 A C 2.396 180.044 177.584 0.107 0.000 1.186 30 A CA 2.373 54.471 52.037 0.101 0.000 0.624 30 A CB -0.822 18.237 19.000 0.098 0.000 0.822 30 A HN 0.592 nan 8.150 nan 0.000 0.444 31 A N -1.448 121.430 122.820 0.097 0.000 1.897 31 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 31 A C 1.961 179.588 177.584 0.071 0.000 1.181 31 A CA 1.781 53.857 52.037 0.065 0.000 0.620 31 A CB -0.925 18.095 19.000 0.033 0.000 0.821 31 A HN 0.765 nan 8.150 nan 0.000 0.443 32 H N 0.336 119.427 119.070 0.036 0.000 2.289 32 H HA -0.185 4.370 4.556 -0.001 0.000 0.296 32 H C 2.163 177.545 175.328 0.089 0.000 1.091 32 H CA 2.143 58.238 56.048 0.078 0.000 1.274 32 H CB -0.012 29.843 29.762 0.155 0.000 1.364 32 H HN 0.417 nan 8.280 nan 0.000 0.490 33 N N 0.170 119.025 118.700 0.258 0.000 2.069 33 N HA -0.215 4.525 4.740 -0.000 0.000 0.196 33 N C 1.928 177.528 175.510 0.151 0.000 1.024 33 N CA 2.052 55.211 53.050 0.181 0.000 0.869 33 N CB -0.329 38.233 38.487 0.125 0.000 1.035 33 N HN 0.645 nan 8.380 nan 0.000 0.434 34 R N -0.890 119.681 120.500 0.118 0.000 2.280 34 R HA 0.297 4.637 4.340 -0.000 0.000 0.195 34 R C 1.269 177.607 176.300 0.063 0.000 0.935 34 R CA 0.673 56.833 56.100 0.099 0.000 1.033 34 R CB 0.191 30.544 30.300 0.088 0.000 0.964 34 R HN -0.042 nan 8.270 nan 0.000 0.489 35 S N 0.542 116.260 115.700 0.031 0.000 2.527 35 S HA 0.344 4.814 4.470 -0.000 0.000 0.227 35 S C 0.552 175.136 174.600 -0.027 0.000 1.059 35 S CA -0.118 58.067 58.200 -0.024 0.000 0.919 35 S CB 0.463 63.607 63.200 -0.093 0.000 0.805 35 S HN 0.146 nan 8.310 nan 0.000 0.500 36 I N 4.041 124.600 120.570 -0.019 0.000 2.382 36 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 36 I C -2.655 173.621 176.117 0.265 0.000 1.007 36 I CA -2.450 58.874 61.300 0.039 0.000 1.142 36 I CB 2.034 39.955 38.000 -0.131 0.000 1.289 36 I HN -0.026 nan 8.210 nan 0.000 0.453 37 P HA 0.068 nan 4.420 nan 0.000 0.274 37 P C -0.774 176.772 177.300 0.410 0.000 1.231 37 P CA -0.212 63.060 63.100 0.287 0.000 0.790 37 P CB 0.898 32.728 31.700 0.217 0.000 0.951 38 F N 2.399 122.473 119.950 0.206 0.000 2.427 38 F HA 0.245 4.772 4.527 -0.000 0.000 0.352 38 F C 0.348 176.199 175.800 0.084 0.000 1.100 38 F CA 0.282 58.417 58.000 0.224 0.000 1.191 38 F CB 0.654 39.708 39.000 0.090 0.000 1.128 38 F HN 0.390 nan 8.300 nan 0.000 0.533 39 E N 3.053 123.148 120.200 -0.175 0.000 2.392 39 E HA 0.251 4.600 4.350 -0.000 0.000 0.279 39 E C -1.459 174.963 176.600 -0.295 0.000 0.964 39 E CA -1.013 55.316 56.400 -0.119 0.000 0.777 39 E CB 1.051 30.694 29.700 -0.096 0.000 1.249 39 E HN 0.460 nan 8.360 nan 0.000 0.449 40 N N 2.393 121.021 118.700 -0.119 0.000 2.416 40 N HA 0.119 4.859 4.740 -0.000 0.000 0.267 40 N C 0.237 175.679 175.510 -0.112 0.000 1.294 40 N CA -0.281 52.680 53.050 -0.148 0.000 0.891 40 N CB -0.056 38.511 38.487 0.134 0.000 1.238 40 N HN 0.621 nan 8.380 nan 0.000 0.508 41 L N -0.155 120.997 121.223 -0.118 0.000 2.127 41 L HA -0.166 4.173 4.340 -0.000 0.000 0.211 41 L C 1.457 178.262 176.870 -0.109 0.000 1.089 41 L CA 1.382 56.166 54.840 -0.093 0.000 0.757 41 L CB -0.242 41.768 42.059 -0.082 0.000 0.899 41 L HN 0.078 nan 8.230 nan 0.000 0.434 42 D N -0.371 119.935 120.400 -0.156 0.000 2.078 42 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 42 D C -0.455 175.763 176.300 -0.137 0.000 0.990 42 D CA 1.297 55.209 54.000 -0.147 0.000 0.827 42 D CB -1.492 39.203 40.800 -0.176 0.000 0.975 42 D HN 0.212 nan 8.370 nan 0.000 0.451 43 P HA -0.114 nan 4.420 nan 0.000 0.216 43 P C 1.787 179.046 177.300 -0.068 0.000 1.150 43 P CA 0.678 63.711 63.100 -0.112 0.000 0.837 43 P CB -0.031 31.626 31.700 -0.071 0.000 0.786 44 L N -0.719 120.473 121.223 -0.051 0.000 2.081 44 L HA -0.121 4.218 4.340 -0.000 0.000 0.212 44 L C 1.928 178.768 176.870 -0.050 0.000 1.080 44 L CA 1.859 56.675 54.840 -0.040 0.000 0.754 44 L CB -1.334 40.706 42.059 -0.033 0.000 0.893 44 L HN -0.125 nan 8.230 nan 0.000 0.433 45 L N -0.420 120.768 121.223 -0.058 0.000 2.627 45 L HA 0.280 4.620 4.340 -0.000 0.000 0.232 45 L C 1.324 178.160 176.870 -0.057 0.000 1.150 45 L CA 0.437 55.245 54.840 -0.053 0.000 0.917 45 L CB -0.664 41.364 42.059 -0.051 0.000 1.104 45 L HN 0.516 nan 8.230 nan 0.000 0.445 46 G N 1.019 109.778 108.800 -0.070 0.000 2.147 46 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 46 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 46 G C 0.079 174.931 174.900 -0.079 0.000 1.005 46 G CA -0.180 44.873 45.100 -0.078 0.000 0.713 46 G HN 0.337 nan 8.290 nan 0.000 0.515 47 I N 1.275 121.793 120.570 -0.087 0.000 2.330 47 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 47 I C -2.067 173.987 176.117 -0.105 0.000 1.025 47 I CA -2.445 58.810 61.300 -0.075 0.000 1.197 47 I CB 1.656 39.617 38.000 -0.066 0.000 1.358 47 I HN -0.151 nan 8.210 nan 0.000 0.467 48 P HA 0.014 nan 4.420 nan 0.000 0.269 48 P C -0.377 176.895 177.300 -0.045 0.000 1.215 48 P CA -0.164 62.856 63.100 -0.133 0.000 0.780 48 P CB 0.661 32.293 31.700 -0.113 0.000 0.898 49 V N 2.283 122.170 119.914 -0.046 0.000 2.270 49 V HA 0.321 4.441 4.120 -0.000 0.000 0.263 49 V C 1.083 177.253 176.094 0.126 0.000 1.066 49 V CA 0.398 62.696 62.300 -0.002 0.000 0.857 49 V CB -0.211 31.552 31.823 -0.099 0.000 1.099 49 V HN 0.716 nan 8.190 nan 0.000 0.476 50 A N 2.969 125.889 122.820 0.168 0.000 2.055 50 A HA 0.218 4.538 4.320 -0.000 0.000 0.205 50 A C 0.876 178.531 177.584 0.120 0.000 1.235 50 A CA 0.197 52.375 52.037 0.235 0.000 0.822 50 A CB 0.219 19.415 19.000 0.327 0.000 0.903 50 A HN 0.610 nan 8.150 nan 0.000 0.473 51 D N 0.334 120.788 120.400 0.090 0.000 2.392 51 D HA 0.464 5.104 4.640 -0.000 0.000 0.228 51 D C -0.075 176.277 176.300 0.087 0.000 1.074 51 D CA -0.181 53.861 54.000 0.070 0.000 0.838 51 D CB 0.888 41.719 40.800 0.053 0.000 1.067 51 D HN 0.185 nan 8.370 nan 0.000 0.511 52 L N 2.765 124.053 121.223 0.108 0.000 2.965 52 L HA 0.133 4.473 4.340 -0.000 0.000 0.254 52 L C 0.998 178.010 176.870 0.235 0.000 1.220 52 L CA -0.364 54.573 54.840 0.162 0.000 1.023 52 L CB 0.018 42.171 42.059 0.157 0.000 1.355 52 L HN 0.291 nan 8.230 nan 0.000 0.545 53 S N -0.243 115.546 115.700 0.148 0.000 2.584 53 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 53 S C 1.505 176.078 174.600 -0.045 0.000 1.346 53 S CA 0.084 58.330 58.200 0.077 0.000 1.018 53 S CB 1.807 65.014 63.200 0.012 0.000 0.899 53 S HN 0.233 nan 8.310 nan 0.000 0.542 54 A N 1.591 124.124 122.820 -0.478 0.000 1.908 54 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 54 A C 2.027 179.603 177.584 -0.013 0.000 1.181 54 A CA 1.859 53.569 52.037 -0.544 0.000 0.627 54 A CB -1.260 17.223 19.000 -0.862 0.000 0.818 54 A HN 0.908 nan 8.150 nan 0.000 0.445 55 E N 0.250 120.400 120.200 -0.083 0.000 2.058 55 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 55 E C 2.226 178.856 176.600 0.051 0.000 0.997 55 E CA 1.578 57.967 56.400 -0.017 0.000 0.801 55 E CB -0.596 29.077 29.700 -0.045 0.000 0.746 55 E HN 0.586 nan 8.360 nan 0.000 0.450 56 A N 0.423 123.267 122.820 0.039 0.000 1.930 56 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 56 A C 2.202 179.822 177.584 0.060 0.000 1.175 56 A CA 1.099 53.163 52.037 0.046 0.000 0.627 56 A CB -0.529 18.497 19.000 0.042 0.000 0.815 56 A HN 0.180 nan 8.150 nan 0.000 0.443 57 L N -2.384 118.889 121.223 0.083 0.000 2.068 57 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 57 L C 2.492 179.356 176.870 -0.011 0.000 1.076 57 L CA 1.051 55.913 54.840 0.037 0.000 0.753 57 L CB -0.671 41.427 42.059 0.065 0.000 0.910 57 L HN 0.355 nan 8.230 nan 0.000 0.439 58 F N 0.643 120.593 119.950 0.001 0.000 2.069 58 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 58 F C 2.719 178.523 175.800 0.007 0.000 1.113 58 F CA 1.580 59.587 58.000 0.012 0.000 1.214 58 F CB -0.698 38.293 39.000 -0.016 0.000 0.978 58 F HN 0.024 nan 8.300 nan 0.000 0.474 59 A N -0.464 122.466 122.820 0.183 0.000 1.917 59 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 59 A C 2.220 179.831 177.584 0.046 0.000 1.182 59 A CA 2.313 54.404 52.037 0.091 0.000 0.633 59 A CB -0.746 18.286 19.000 0.054 0.000 0.819 59 A HN 0.411 nan 8.150 nan 0.000 0.448 60 K N -1.345 119.067 120.400 0.019 0.000 2.029 60 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 60 K C 1.739 178.316 176.600 -0.038 0.000 1.042 60 K CA 0.900 57.175 56.287 -0.020 0.000 0.949 60 K CB -0.202 32.272 32.500 -0.043 0.000 0.740 60 K HN 0.280 nan 8.250 nan 0.000 0.442 61 L N 0.621 121.809 121.223 -0.059 0.000 2.240 61 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 61 L C 1.933 178.778 176.870 -0.042 0.000 1.106 61 L CA 0.798 55.586 54.840 -0.088 0.000 0.793 61 L CB 0.080 42.053 42.059 -0.143 0.000 0.927 61 L HN 0.032 nan 8.230 nan 0.000 0.446 62 V N -1.256 118.661 119.914 0.006 0.000 2.502 62 V HA -0.062 4.058 4.120 -0.000 0.000 0.234 62 V C 1.860 177.984 176.094 0.050 0.000 1.072 62 V CA 1.056 63.391 62.300 0.057 0.000 1.094 62 V CB -0.434 31.491 31.823 0.170 0.000 0.761 62 V HN 0.224 nan 8.190 nan 0.000 0.489 63 D N 0.460 120.903 120.400 0.072 0.000 2.144 63 D HA -0.108 4.531 4.640 -0.000 0.000 0.199 63 D C 2.167 178.481 176.300 0.024 0.000 0.984 63 D CA 1.192 55.223 54.000 0.052 0.000 0.834 63 D CB -0.175 40.659 40.800 0.057 0.000 0.955 63 D HN 0.343 nan 8.370 nan 0.000 0.465 64 R N -0.002 120.505 120.500 0.012 0.000 2.334 64 R HA 0.241 4.580 4.340 -0.000 0.000 0.216 64 R C 0.052 176.346 176.300 -0.010 0.000 0.905 64 R CA -0.192 55.907 56.100 -0.002 0.000 1.064 64 R CB 0.562 30.857 30.300 -0.008 0.000 1.046 64 R HN 0.051 nan 8.270 nan 0.000 0.508 65 R N 1.245 121.738 120.500 -0.012 0.000 3.422 65 R HA -0.147 4.193 4.340 -0.000 0.000 0.267 65 R C -0.484 175.801 176.300 -0.025 0.000 1.074 65 R CA 0.597 56.686 56.100 -0.019 0.000 0.718 65 R CB -1.389 28.904 30.300 -0.011 0.000 1.157 65 R HN 0.115 nan 8.270 nan 0.000 0.440 66 R N 0.024 120.500 120.500 -0.041 0.000 2.700 66 R HA 0.582 4.922 4.340 -0.000 0.000 0.253 66 R C 1.063 177.319 176.300 -0.073 0.000 1.091 66 R CA 0.120 56.186 56.100 -0.055 0.000 1.104 66 R CB 1.049 31.305 30.300 -0.073 0.000 1.202 66 R HN 0.222 nan 8.270 nan 0.000 0.532 67 G N -1.329 107.423 108.800 -0.080 0.000 2.736 67 G HA2 0.651 4.610 3.960 -0.000 0.000 0.229 67 G HA3 0.651 4.610 3.960 -0.000 0.000 0.229 67 G C -0.546 174.226 174.900 -0.213 0.000 1.380 67 G CA -0.093 44.944 45.100 -0.105 0.000 1.040 67 G HN 0.646 nan 8.290 nan 0.000 0.568 68 G N -2.276 106.363 108.800 -0.268 0.000 2.489 68 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 68 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 68 G C -0.984 173.697 174.900 -0.366 0.000 1.311 68 G CA -0.223 44.669 45.100 -0.347 0.000 0.813 68 G HN 0.984 nan 8.290 nan 0.000 0.480 69 Y N -2.096 117.917 120.300 -0.479 0.000 2.780 69 Y HA 0.442 4.991 4.550 -0.001 0.000 0.340 69 Y C 2.354 178.212 175.900 -0.069 0.000 1.216 69 Y CA -0.245 57.441 58.100 -0.690 0.000 1.245 69 Y CB 0.258 38.164 38.460 -0.922 0.000 1.492 69 Y HN 0.845 nan 8.280 nan 0.000 0.660 70 C N -0.856 118.499 119.300 0.093 0.000 2.413 70 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 70 C C 2.214 177.186 174.990 -0.031 0.000 1.236 70 C CA 0.927 59.986 59.018 0.068 0.000 1.735 70 C CB -2.122 25.625 27.740 0.011 0.000 2.031 70 C HN 0.851 nan 8.230 nan 0.000 0.474 71 Y N 1.955 122.253 120.300 -0.003 0.000 2.352 71 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 71 Y C 2.692 178.643 175.900 0.085 0.000 1.136 71 Y CA 2.022 60.139 58.100 0.029 0.000 1.227 71 Y CB -0.540 37.959 38.460 0.066 0.000 0.991 71 Y HN 0.481 nan 8.280 nan 0.000 0.545 72 E N -1.244 119.130 120.200 0.290 0.000 2.076 72 E HA -0.149 4.200 4.350 -0.000 0.000 0.190 72 E C 1.906 178.519 176.600 0.022 0.000 0.979 72 E CA 0.787 57.253 56.400 0.110 0.000 0.807 72 E CB -0.131 29.569 29.700 0.001 0.000 0.761 72 E HN 0.561 nan 8.360 nan 0.000 0.454 73 H N 0.691 119.814 119.070 0.089 0.000 2.284 73 H HA 0.009 4.565 4.556 -0.000 0.000 0.304 73 H C 1.957 177.258 175.328 -0.045 0.000 1.069 73 H CA 1.139 57.244 56.048 0.094 0.000 1.327 73 H CB 0.003 29.844 29.762 0.132 0.000 1.387 73 H HN 0.105 nan 8.280 nan 0.000 0.498 74 N N 0.446 119.174 118.700 0.047 0.000 2.244 74 N HA -0.096 4.643 4.740 -0.000 0.000 0.183 74 N C 2.125 177.551 175.510 -0.140 0.000 1.016 74 N CA 0.855 53.838 53.050 -0.112 0.000 0.866 74 N CB -0.575 37.796 38.487 -0.193 0.000 0.980 74 N HN 0.376 nan 8.380 nan 0.000 0.430 75 G N 1.728 110.483 108.800 -0.075 0.000 2.459 75 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 75 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 75 G C 1.592 176.430 174.900 -0.102 0.000 1.183 75 G CA 0.704 45.747 45.100 -0.096 0.000 0.776 75 G HN 0.275 nan 8.290 nan 0.000 0.552 76 L N 0.002 121.208 121.223 -0.028 0.000 2.005 76 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 76 L C 2.539 179.287 176.870 -0.203 0.000 1.072 76 L CA 1.615 56.391 54.840 -0.108 0.000 0.744 76 L CB -0.690 41.260 42.059 -0.182 0.000 0.895 76 L HN 0.175 nan 8.230 nan 0.000 0.433 77 L N 0.165 121.278 121.223 -0.183 0.000 2.079 77 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 77 L C 2.335 179.083 176.870 -0.203 0.000 1.081 77 L CA 2.026 56.728 54.840 -0.230 0.000 0.752 77 L CB -1.504 40.401 42.059 -0.258 0.000 0.896 77 L HN 0.362 nan 8.230 nan 0.000 0.433 78 G N -1.310 107.355 108.800 -0.225 0.000 2.491 78 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 78 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 78 G C 1.497 176.296 174.900 -0.168 0.000 1.180 78 G CA 1.341 46.290 45.100 -0.251 0.000 0.774 78 G HN 0.522 nan 8.290 nan 0.000 0.562 79 Y N 0.124 120.415 120.300 -0.015 0.000 2.200 79 Y HA -0.090 4.460 4.550 -0.001 0.000 0.290 79 Y C 3.086 179.037 175.900 0.085 0.000 1.137 79 Y CA 0.597 58.742 58.100 0.075 0.000 1.163 79 Y CB -0.335 38.251 38.460 0.211 0.000 0.988 79 Y HN 0.051 nan 8.280 nan 0.000 0.518 80 V N 0.452 120.449 119.914 0.139 0.000 2.287 80 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 80 V C 2.185 178.336 176.094 0.096 0.000 1.053 80 V CA 1.872 64.199 62.300 0.044 0.000 1.027 80 V CB -0.731 30.883 31.823 -0.348 0.000 0.646 80 V HN 0.405 nan 8.190 nan 0.000 0.447 81 L N -0.601 120.648 121.223 0.044 0.000 2.093 81 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 81 L C 2.557 179.588 176.870 0.269 0.000 1.085 81 L CA 1.488 56.411 54.840 0.139 0.000 0.755 81 L CB -0.690 41.298 42.059 -0.118 0.000 0.904 81 L HN 0.371 nan 8.230 nan 0.000 0.435 82 E N 0.103 120.397 120.200 0.158 0.000 2.085 82 E HA -0.295 4.054 4.350 -0.000 0.000 0.194 82 E C 2.044 178.728 176.600 0.139 0.000 0.994 82 E CA 1.563 58.051 56.400 0.147 0.000 0.801 82 E CB -0.003 29.770 29.700 0.121 0.000 0.743 82 E HN 0.332 nan 8.360 nan 0.000 0.453 83 E N 0.920 121.208 120.200 0.147 0.000 2.204 83 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 83 E C 1.807 178.466 176.600 0.099 0.000 0.989 83 E CA 0.679 57.146 56.400 0.111 0.000 0.824 83 E CB -0.110 29.658 29.700 0.113 0.000 0.756 83 E HN 0.219 nan 8.360 nan 0.000 0.477 84 L N -1.279 120.031 121.223 0.145 0.000 2.376 84 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 84 L C 1.569 178.426 176.870 -0.021 0.000 1.133 84 L CA 0.748 55.655 54.840 0.111 0.000 0.816 84 L CB -0.062 42.144 42.059 0.245 0.000 0.933 84 L HN 0.474 nan 8.230 nan 0.000 0.449 85 G N -1.346 107.450 108.800 -0.006 0.000 2.192 85 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 85 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 85 G C 0.135 174.943 174.900 -0.153 0.000 0.999 85 G CA -0.672 44.370 45.100 -0.097 0.000 0.659 85 G HN 0.090 nan 8.290 nan 0.000 0.503 86 F N 1.478 121.437 119.950 0.015 0.000 2.490 86 F HA 0.480 5.006 4.527 -0.000 0.000 0.336 86 F C 1.087 176.893 175.800 0.010 0.000 1.178 86 F CA -0.061 57.945 58.000 0.010 0.000 1.301 86 F CB 0.646 39.645 39.000 -0.001 0.000 1.175 86 F HN 0.045 nan 8.300 nan 0.000 0.593 87 E N 1.531 121.847 120.200 0.192 0.000 2.200 87 E HA 0.425 4.774 4.350 -0.000 0.000 0.283 87 E C -1.586 175.070 176.600 0.093 0.000 1.015 87 E CA -0.377 56.090 56.400 0.112 0.000 0.819 87 E CB 1.239 30.986 29.700 0.078 0.000 1.081 87 E HN 0.395 nan 8.360 nan 0.000 0.397 88 V N 4.918 124.859 119.914 0.046 0.000 2.483 88 V HA 0.290 4.409 4.120 -0.000 0.000 0.297 88 V C -0.552 175.522 176.094 -0.034 0.000 1.027 88 V CA -0.750 61.545 62.300 -0.008 0.000 0.855 88 V CB 1.704 33.502 31.823 -0.041 0.000 0.995 88 V HN 0.686 nan 8.190 nan 0.000 0.424 89 E N 3.439 123.610 120.200 -0.048 0.000 2.183 89 E HA 0.614 4.963 4.350 -0.000 0.000 0.271 89 E C -0.935 175.607 176.600 -0.096 0.000 0.919 89 E CA -1.049 55.317 56.400 -0.056 0.000 0.781 89 E CB 2.125 31.804 29.700 -0.035 0.000 1.140 89 E HN 0.450 nan 8.360 nan 0.000 0.402 90 R N 2.077 122.518 120.500 -0.099 0.000 2.254 90 R HA 0.401 4.741 4.340 -0.000 0.000 0.318 90 R C -0.580 175.657 176.300 -0.105 0.000 1.031 90 R CA -0.092 55.932 56.100 -0.126 0.000 0.905 90 R CB 0.388 30.619 30.300 -0.114 0.000 1.050 90 R HN 0.352 nan 8.270 nan 0.000 0.456 91 L N 1.051 122.182 121.223 -0.153 0.000 2.319 91 L HA 0.642 4.982 4.340 -0.000 0.000 0.267 91 L C 0.010 176.790 176.870 -0.150 0.000 1.011 91 L CA -0.958 53.810 54.840 -0.120 0.000 0.818 91 L CB 2.105 44.073 42.059 -0.151 0.000 1.316 91 L HN 0.701 nan 8.230 nan 0.000 0.432 92 S N -0.152 115.514 115.700 -0.057 0.000 2.536 92 S HA 0.940 5.410 4.470 -0.000 0.000 0.298 92 S C -0.449 174.165 174.600 0.023 0.000 1.083 92 S CA -0.450 57.718 58.200 -0.054 0.000 0.995 92 S CB 2.227 65.441 63.200 0.023 0.000 1.058 92 S HN 0.872 nan 8.310 nan 0.000 0.488 93 G N 1.047 109.851 108.800 0.007 0.000 2.766 93 G HA2 0.678 4.638 3.960 -0.000 0.000 0.288 93 G HA3 0.678 4.638 3.960 -0.000 0.000 0.288 93 G C -1.657 173.332 174.900 0.149 0.000 1.408 93 G CA -1.173 44.009 45.100 0.138 0.000 0.852 93 G HN 0.768 nan 8.290 nan 0.000 0.487 94 R N -0.296 120.325 120.500 0.203 0.000 2.437 94 R HA 0.518 4.858 4.340 -0.000 0.000 0.310 94 R C -0.981 175.467 176.300 0.247 0.000 0.955 94 R CA -0.686 55.528 56.100 0.191 0.000 0.851 94 R CB 2.470 32.860 30.300 0.150 0.000 1.161 94 R HN 0.254 nan 8.270 nan 0.000 0.446 95 V N 4.147 124.210 119.914 0.248 0.000 2.427 95 V HA 0.040 4.159 4.120 -0.000 0.000 0.268 95 V C 1.111 177.365 176.094 0.266 0.000 1.046 95 V CA -0.150 62.338 62.300 0.313 0.000 0.970 95 V CB 1.225 33.248 31.823 0.334 0.000 1.001 95 V HN 0.750 nan 8.190 nan 0.000 0.476 96 V N 1.436 121.516 119.914 0.277 0.000 3.427 96 V HA 0.308 4.428 4.120 -0.000 0.000 0.305 96 V C 0.291 176.559 176.094 0.290 0.000 1.412 96 V CA -0.531 61.900 62.300 0.218 0.000 1.086 96 V CB -0.241 31.676 31.823 0.156 0.000 0.964 96 V HN 0.730 nan 8.190 nan 0.000 0.439 97 W N 3.039 124.416 121.300 0.128 0.000 2.397 97 W HA 0.418 5.078 4.660 -0.001 0.000 0.327 97 W C 0.942 177.483 176.519 0.038 0.000 1.421 97 W CA -0.564 56.843 57.345 0.103 0.000 1.288 97 W CB 0.428 29.989 29.460 0.168 0.000 1.312 97 W HN 0.326 nan 8.180 nan 0.000 0.559 98 M N 3.123 122.844 119.600 0.201 0.000 2.856 98 M HA -0.310 4.169 4.480 -0.000 0.000 0.189 98 M C 0.276 176.567 176.300 -0.014 0.000 0.612 98 M CA 1.116 56.386 55.300 -0.051 0.000 0.673 98 M CB -2.068 30.322 32.600 -0.350 0.000 2.440 98 M HN 0.553 nan 8.290 nan 0.000 0.437 99 R N 0.382 120.916 120.500 0.057 0.000 2.441 99 R HA 0.623 4.963 4.340 -0.000 0.000 0.284 99 R C 0.727 177.045 176.300 0.031 0.000 1.070 99 R CA 0.338 56.462 56.100 0.039 0.000 1.047 99 R CB 0.930 31.270 30.300 0.067 0.000 1.016 99 R HN 0.365 nan 8.270 nan 0.000 0.477 100 A N 2.527 125.356 122.820 0.015 0.000 2.498 100 A HA -0.033 4.287 4.320 -0.000 0.000 0.239 100 A C -0.067 177.528 177.584 0.019 0.000 1.068 100 A CA -0.198 51.846 52.037 0.012 0.000 0.766 100 A CB 0.152 19.155 19.000 0.005 0.000 1.003 100 A HN 0.692 nan 8.150 nan 0.000 0.497 101 D N 0.792 121.202 120.400 0.016 0.000 2.400 101 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 101 D C 0.336 176.641 176.300 0.009 0.000 1.157 101 D CA 1.002 55.010 54.000 0.013 0.000 0.889 101 D CB 0.307 41.112 40.800 0.008 0.000 1.199 101 D HN 0.575 nan 8.370 nan 0.000 0.436 102 D N -0.434 119.970 120.400 0.006 0.000 3.077 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.217 102 D C -0.190 176.116 176.300 0.010 0.000 1.162 102 D CA 1.118 55.122 54.000 0.006 0.000 0.943 102 D CB -1.533 39.269 40.800 0.002 0.000 1.122 102 D HN 0.486 nan 8.370 nan 0.000 0.413 103 A N 0.846 123.676 122.820 0.015 0.000 2.425 103 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 103 A C -1.468 176.129 177.584 0.023 0.000 1.077 103 A CA -0.660 51.389 52.037 0.020 0.000 0.781 103 A CB 0.142 19.157 19.000 0.025 0.000 1.020 103 A HN -0.009 nan 8.150 nan 0.000 0.494 104 P HA 0.130 nan 4.420 nan 0.000 0.268 104 P C -0.227 177.093 177.300 0.033 0.000 1.208 104 P CA -0.452 62.663 63.100 0.026 0.000 0.777 104 P CB 0.234 31.951 31.700 0.028 0.000 0.875 105 L N 4.512 125.753 121.223 0.030 0.000 2.667 105 L HA 0.041 4.380 4.340 -0.000 0.000 0.278 105 L C -1.984 174.913 176.870 0.046 0.000 1.217 105 L CA -0.522 54.340 54.840 0.037 0.000 0.935 105 L CB -1.091 40.984 42.059 0.027 0.000 1.193 105 L HN 0.328 nan 8.230 nan 0.000 0.493 106 P HA 0.296 nan 4.420 nan 0.000 0.274 106 P C -0.931 176.411 177.300 0.069 0.000 1.237 106 P CA -0.488 62.659 63.100 0.079 0.000 0.793 106 P CB 0.625 32.391 31.700 0.110 0.000 0.977 107 A N 1.682 124.544 122.820 0.069 0.000 2.406 107 A HA 0.074 4.394 4.320 -0.000 0.000 0.243 107 A C 0.099 177.731 177.584 0.079 0.000 1.082 107 A CA -0.236 51.816 52.037 0.026 0.000 0.786 107 A CB -0.374 18.607 19.000 -0.032 0.000 1.029 107 A HN 0.571 nan 8.150 nan 0.000 0.495 108 Q N 0.652 120.485 119.800 0.054 0.000 2.381 108 Q HA 0.199 4.539 4.340 -0.000 0.000 0.243 108 Q C 0.620 176.717 176.000 0.162 0.000 1.154 108 Q CA 0.557 56.421 55.803 0.100 0.000 0.899 108 Q CB 0.058 28.843 28.738 0.078 0.000 1.396 108 Q HN 0.838 nan 8.270 nan 0.000 0.485 109 T N -2.647 112.026 114.554 0.198 0.000 3.040 109 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 109 T C -0.051 174.735 174.700 0.142 0.000 1.005 109 T CA -0.205 62.057 62.100 0.269 0.000 0.906 109 T CB 0.213 69.263 68.868 0.304 0.000 1.082 109 T HN 0.430 nan 8.240 nan 0.000 0.531 110 H N 1.626 120.627 119.070 -0.116 0.000 2.622 110 H HA 0.646 5.202 4.556 -0.000 0.000 0.363 110 H C -1.112 173.944 175.328 -0.452 0.000 1.151 110 H CA -1.334 54.510 56.048 -0.340 0.000 1.184 110 H CB 1.608 31.189 29.762 -0.301 0.000 1.643 110 H HN 0.294 nan 8.280 nan 0.000 0.531 111 N N 4.047 122.168 118.700 -0.965 0.000 2.346 111 N HA 0.493 5.233 4.740 -0.000 0.000 0.289 111 N C -1.354 173.634 175.510 -0.869 0.000 1.027 111 N CA -0.512 52.078 53.050 -0.766 0.000 0.864 111 N CB 1.650 39.716 38.487 -0.701 0.000 1.370 111 N HN 0.384 nan 8.380 nan 0.000 0.481 112 V N 0.781 120.280 119.914 -0.691 0.000 3.158 112 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 112 V C -0.857 174.997 176.094 -0.401 0.000 1.181 112 V CA -0.888 61.056 62.300 -0.593 0.000 1.054 112 V CB 1.814 33.224 31.823 -0.689 0.000 1.085 112 V HN 0.461 nan 8.190 nan 0.000 0.446 113 L N 1.564 122.586 121.223 -0.336 0.000 2.346 113 L HA 0.707 5.046 4.340 -0.000 0.000 0.276 113 L C 0.008 176.746 176.870 -0.221 0.000 1.006 113 L CA -0.433 54.256 54.840 -0.251 0.000 0.817 113 L CB 1.902 43.828 42.059 -0.223 0.000 1.272 113 L HN 0.832 nan 8.230 nan 0.000 0.421 114 S N 2.176 117.780 115.700 -0.161 0.000 2.438 114 S HA 0.672 5.142 4.470 -0.000 0.000 0.316 114 S C -0.728 173.844 174.600 -0.047 0.000 1.084 114 S CA -0.491 57.649 58.200 -0.100 0.000 1.107 114 S CB 0.878 64.031 63.200 -0.078 0.000 0.981 114 S HN 0.317 nan 8.310 nan 0.000 0.466 115 V N 4.172 124.087 119.914 0.002 0.000 2.540 115 V HA 0.826 4.945 4.120 -0.000 0.000 0.302 115 V C 0.206 176.406 176.094 0.176 0.000 1.035 115 V CA -0.781 61.548 62.300 0.049 0.000 0.873 115 V CB 1.414 33.211 31.823 -0.044 0.000 0.992 115 V HN 1.004 nan 8.190 nan 0.000 0.428 116 A N 4.225 127.154 122.820 0.182 0.000 2.337 116 A HA 0.886 5.206 4.320 -0.000 0.000 0.329 116 A C -0.875 176.881 177.584 0.287 0.000 1.146 116 A CA -0.576 51.592 52.037 0.219 0.000 0.800 116 A CB 1.644 20.719 19.000 0.125 0.000 1.220 116 A HN 0.708 nan 8.150 nan 0.000 0.472 117 V N 4.208 124.293 119.914 0.284 0.000 2.409 117 V HA 0.333 4.452 4.120 -0.000 0.000 0.290 117 V C -2.409 173.751 176.094 0.110 0.000 1.017 117 V CA -1.646 60.815 62.300 0.269 0.000 0.841 117 V CB 1.407 33.386 31.823 0.259 0.000 1.003 117 V HN 0.823 nan 8.190 nan 0.000 0.426 118 P HA 0.143 nan 4.420 nan 0.000 0.261 118 P C 1.111 178.415 177.300 0.007 0.000 1.173 118 P CA 1.641 64.731 63.100 -0.015 0.000 0.760 118 P CB 0.483 32.137 31.700 -0.077 0.000 0.783 119 G N 1.327 110.144 108.800 0.027 0.000 2.268 119 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.240 119 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.240 119 G C 0.363 175.305 174.900 0.070 0.000 1.010 119 G CA 0.112 45.234 45.100 0.037 0.000 0.618 119 G HN 0.893 nan 8.290 nan 0.000 0.516 120 A N -0.338 122.548 122.820 0.110 0.000 2.269 120 A HA 0.741 5.061 4.320 -0.000 0.000 0.319 120 A C 0.653 178.320 177.584 0.140 0.000 1.110 120 A CA 0.707 52.846 52.037 0.171 0.000 0.847 120 A CB 0.879 20.074 19.000 0.325 0.000 1.161 120 A HN 0.069 nan 8.150 nan 0.000 0.497 121 D N -0.355 120.117 120.400 0.120 0.000 2.431 121 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 121 D C 1.319 177.641 176.300 0.035 0.000 0.980 121 D CA 1.502 55.540 54.000 0.063 0.000 0.912 121 D CB 0.184 41.010 40.800 0.043 0.000 1.056 121 D HN 0.646 nan 8.370 nan 0.000 0.494 122 G N -0.621 108.178 108.800 -0.001 0.000 3.019 122 G HA2 0.546 4.506 3.960 -0.000 0.000 0.152 122 G HA3 0.546 4.506 3.960 -0.000 0.000 0.152 122 G C -0.341 174.496 174.900 -0.104 0.000 1.320 122 G CA -0.497 44.560 45.100 -0.072 0.000 1.013 122 G HN -0.078 nan 8.290 nan 0.000 0.593 123 R N -1.438 118.923 120.500 -0.232 0.000 2.854 123 R HA 0.491 4.831 4.340 -0.000 0.000 0.271 123 R C -1.745 174.242 176.300 -0.521 0.000 0.996 123 R CA -0.597 55.389 56.100 -0.189 0.000 0.961 123 R CB 2.023 32.275 30.300 -0.079 0.000 1.182 123 R HN 0.475 nan 8.270 nan 0.000 0.479 124 Y N 0.777 121.061 120.300 -0.028 0.000 2.364 124 Y HA 0.296 4.845 4.550 -0.001 0.000 0.340 124 Y C -0.172 175.666 175.900 -0.103 0.000 0.975 124 Y CA -0.977 57.087 58.100 -0.059 0.000 1.089 124 Y CB 1.548 39.960 38.460 -0.080 0.000 1.192 124 Y HN 0.327 nan 8.280 nan 0.000 0.454 125 L N 4.727 125.948 121.223 -0.004 0.000 2.361 125 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 125 L C -0.979 175.829 176.870 -0.103 0.000 1.113 125 L CA -0.029 54.754 54.840 -0.096 0.000 0.849 125 L CB 0.189 42.190 42.059 -0.096 0.000 1.155 125 L HN 0.436 nan 8.230 nan 0.000 0.452 126 V N 4.783 124.600 119.914 -0.162 0.000 2.487 126 V HA 0.487 4.606 4.120 -0.000 0.000 0.298 126 V C -0.923 175.045 176.094 -0.211 0.000 1.028 126 V CA -0.565 61.623 62.300 -0.187 0.000 0.860 126 V CB 1.658 33.355 31.823 -0.211 0.000 0.991 126 V HN 0.770 nan 8.190 nan 0.000 0.427 127 D N 3.521 123.814 120.400 -0.178 0.000 2.375 127 D HA 0.291 4.930 4.640 -0.000 0.000 0.241 127 D C 0.068 176.310 176.300 -0.096 0.000 1.361 127 D CA -0.305 53.610 54.000 -0.143 0.000 0.995 127 D CB 2.040 42.798 40.800 -0.069 0.000 1.312 127 D HN 0.372 nan 8.370 nan 0.000 0.576 128 V N 1.799 121.635 119.914 -0.129 0.000 3.376 128 V HA 0.588 4.708 4.120 -0.000 0.000 0.313 128 V C 1.027 177.060 176.094 -0.101 0.000 1.393 128 V CA 0.524 62.749 62.300 -0.125 0.000 1.125 128 V CB 0.700 32.361 31.823 -0.269 0.000 1.037 128 V HN 0.458 nan 8.190 nan 0.000 0.440 129 G N -0.944 107.879 108.800 0.038 0.000 3.651 129 G HA2 0.148 4.108 3.960 -0.000 0.000 0.279 129 G HA3 0.148 4.108 3.960 -0.000 0.000 0.279 129 G C 0.524 175.650 174.900 0.376 0.000 1.024 129 G CA 0.047 45.242 45.100 0.157 0.000 0.813 129 G HN 0.416 nan 8.290 nan 0.000 0.518 130 F N 2.040 122.040 119.950 0.083 0.000 2.797 130 F HA 0.383 4.909 4.527 -0.001 0.000 0.302 130 F C 1.521 177.185 175.800 -0.227 0.000 1.130 130 F CA 0.516 58.478 58.000 -0.063 0.000 1.387 130 F CB 0.288 39.241 39.000 -0.079 0.000 1.107 130 F HN 0.345 nan 8.300 nan 0.000 0.577 131 G N 0.350 108.962 108.800 -0.313 0.000 2.488 131 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.237 131 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.237 131 G C 1.072 175.822 174.900 -0.250 0.000 1.209 131 G CA -0.250 44.421 45.100 -0.715 0.000 0.929 131 G HN 0.599 nan 8.290 nan 0.000 0.578 132 G N -0.916 107.760 108.800 -0.207 0.000 2.422 132 G HA2 0.118 4.078 3.960 -0.000 0.000 0.218 132 G HA3 0.118 4.078 3.960 -0.000 0.000 0.218 132 G C 1.431 176.342 174.900 0.018 0.000 1.140 132 G CA 1.973 47.064 45.100 -0.014 0.000 0.775 132 G HN 0.782 nan 8.290 nan 0.000 0.545 133 Q N 0.389 120.202 119.800 0.022 0.000 2.212 133 Q HA 0.255 4.595 4.340 -0.000 0.000 0.213 133 Q C 0.897 177.013 176.000 0.194 0.000 0.874 133 Q CA -0.226 55.612 55.803 0.059 0.000 0.965 133 Q CB -0.547 28.120 28.738 -0.118 0.000 1.074 133 Q HN 0.258 nan 8.270 nan 0.000 0.473 134 T N -0.369 114.282 114.554 0.162 0.000 2.856 134 T HA 0.181 4.531 4.350 -0.000 0.000 0.306 134 T C 0.110 174.827 174.700 0.028 0.000 1.062 134 T CA -0.312 61.899 62.100 0.185 0.000 1.083 134 T CB 0.231 69.175 68.868 0.126 0.000 0.984 134 T HN 0.335 nan 8.240 nan 0.000 0.542 135 L N 3.281 124.456 121.223 -0.080 0.000 2.490 135 L HA 0.155 4.495 4.340 -0.000 0.000 0.274 135 L C 1.715 178.469 176.870 -0.193 0.000 1.201 135 L CA 0.157 54.797 54.840 -0.334 0.000 0.869 135 L CB 0.878 42.722 42.059 -0.357 0.000 1.123 135 L HN 0.918 nan 8.230 nan 0.000 0.484 136 T N -2.819 111.631 114.554 -0.175 0.000 3.129 136 T HA 0.273 4.623 4.350 -0.000 0.000 0.267 136 T C 0.302 174.995 174.700 -0.011 0.000 1.018 136 T CA -0.361 61.718 62.100 -0.035 0.000 0.903 136 T CB 0.235 69.151 68.868 0.079 0.000 1.067 136 T HN 0.407 nan 8.240 nan 0.000 0.549 137 S N 2.484 118.124 115.700 -0.100 0.000 2.564 137 S HA 0.657 5.126 4.470 -0.000 0.000 0.274 137 S C -3.011 171.454 174.600 -0.225 0.000 1.124 137 S CA -1.261 56.865 58.200 -0.122 0.000 0.869 137 S CB 2.267 65.468 63.200 0.002 0.000 1.105 137 S HN 0.126 nan 8.310 nan 0.000 0.472 138 P HA 0.347 nan 4.420 nan 0.000 0.271 138 P C -0.773 176.469 177.300 -0.097 0.000 1.218 138 P CA -0.282 62.663 63.100 -0.259 0.000 0.780 138 P CB 0.173 31.628 31.700 -0.408 0.000 0.901 139 I N -1.383 119.204 120.570 0.028 0.000 3.002 139 I HA 0.596 4.766 4.170 -0.000 0.000 0.310 139 I C -0.245 175.961 176.117 0.148 0.000 1.087 139 I CA -1.939 59.423 61.300 0.104 0.000 1.017 139 I CB 2.319 40.338 38.000 0.032 0.000 1.226 139 I HN 0.088 nan 8.210 nan 0.000 0.443 140 R N 2.562 123.104 120.500 0.069 0.000 2.491 140 R HA 0.275 4.615 4.340 -0.000 0.000 0.283 140 R C -0.495 175.736 176.300 -0.115 0.000 1.072 140 R CA -0.713 55.278 56.100 -0.182 0.000 1.048 140 R CB 0.562 30.782 30.300 -0.133 0.000 0.983 140 R HN 0.423 nan 8.270 nan 0.000 0.450 141 L N 3.855 124.967 121.223 -0.186 0.000 2.382 141 L HA 0.123 4.463 4.340 -0.000 0.000 0.259 141 L C -0.310 176.537 176.870 -0.038 0.000 1.291 141 L CA 0.685 55.485 54.840 -0.066 0.000 1.176 141 L CB -1.122 40.891 42.059 -0.077 0.000 1.373 141 L HN 0.672 nan 8.230 nan 0.000 0.426 142 E N 2.533 122.733 120.200 0.000 0.000 2.313 142 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 142 E C -1.185 175.421 176.600 0.011 0.000 0.898 142 E CA -0.644 55.754 56.400 -0.004 0.000 0.803 142 E CB 1.459 31.138 29.700 -0.035 0.000 1.286 142 E HN 0.517 nan 8.360 nan 0.000 0.401 143 A N 2.873 125.693 122.820 -0.001 0.000 2.450 143 A HA 0.625 4.945 4.320 -0.000 0.000 0.255 143 A C 1.056 178.601 177.584 -0.065 0.000 1.096 143 A CA 0.991 52.999 52.037 -0.049 0.000 0.778 143 A CB 0.283 19.215 19.000 -0.114 0.000 1.031 143 A HN 1.066 nan 8.150 nan 0.000 0.494 144 G N 2.402 111.156 108.800 -0.077 0.000 3.038 144 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.197 144 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.197 144 G C -2.100 172.759 174.900 -0.069 0.000 1.925 144 G CA -0.068 44.981 45.100 -0.085 0.000 1.405 144 G HN 0.888 nan 8.290 nan 0.000 0.524 145 P HA 0.522 nan 4.420 nan 0.000 0.271 145 P C -0.077 177.231 177.300 0.014 0.000 1.218 145 P CA -0.017 63.080 63.100 -0.005 0.000 0.780 145 P CB 1.530 33.240 31.700 0.015 0.000 0.901 146 V N 3.669 123.609 119.914 0.044 0.000 2.488 146 V HA 0.087 4.207 4.120 -0.000 0.000 0.277 146 V C 0.751 176.930 176.094 0.142 0.000 1.046 146 V CA 0.072 62.448 62.300 0.126 0.000 0.986 146 V CB 0.152 32.088 31.823 0.187 0.000 0.989 146 V HN 0.495 nan 8.190 nan 0.000 0.475 147 Q N 3.985 123.892 119.800 0.179 0.000 2.316 147 Q HA 0.414 4.754 4.340 -0.000 0.000 0.264 147 Q C -0.793 175.314 176.000 0.178 0.000 0.987 147 Q CA -0.814 55.082 55.803 0.156 0.000 0.852 147 Q CB 2.206 31.028 28.738 0.140 0.000 1.287 147 Q HN 0.593 nan 8.270 nan 0.000 0.448 148 Q N 1.555 121.439 119.800 0.140 0.000 2.299 148 Q HA 0.284 4.624 4.340 -0.000 0.000 0.246 148 Q C 0.255 176.331 176.000 0.127 0.000 0.935 148 Q CA 0.182 56.064 55.803 0.131 0.000 0.887 148 Q CB 1.430 30.225 28.738 0.095 0.000 1.223 148 Q HN 0.812 nan 8.270 nan 0.000 0.439 149 T N -2.473 112.158 114.554 0.128 0.000 2.724 149 T HA 0.441 4.791 4.350 -0.000 0.000 0.274 149 T C 0.806 175.570 174.700 0.107 0.000 0.984 149 T CA -0.863 61.298 62.100 0.102 0.000 1.024 149 T CB 1.073 69.961 68.868 0.032 0.000 1.320 149 T HN 0.516 nan 8.240 nan 0.000 0.555 150 R N -0.251 120.324 120.500 0.124 0.000 2.293 150 R HA 0.036 4.375 4.340 -0.000 0.000 0.219 150 R C 1.313 177.554 176.300 -0.100 0.000 1.091 150 R CA 1.136 57.272 56.100 0.060 0.000 1.004 150 R CB -0.254 30.123 30.300 0.129 0.000 0.865 150 R HN 0.623 nan 8.270 nan 0.000 0.469 151 H N -0.464 118.647 119.070 0.068 0.000 5.287 151 H HA 0.205 4.761 4.556 -0.000 0.000 0.095 151 H C -0.114 175.269 175.328 0.092 0.000 1.316 151 H CA -0.544 55.551 56.048 0.078 0.000 0.335 151 H CB 0.168 29.985 29.762 0.092 0.000 1.679 151 H HN -0.085 nan 8.280 nan 0.000 0.137 152 E N 1.878 122.257 120.200 0.298 0.000 2.280 152 E HA 0.255 4.605 4.350 -0.000 0.000 0.264 152 E C -2.515 174.225 176.600 0.234 0.000 1.064 152 E CA -1.914 54.579 56.400 0.157 0.000 0.900 152 E CB 0.394 30.112 29.700 0.030 0.000 1.123 152 E HN 0.173 nan 8.360 nan 0.000 0.418 153 P HA 0.014 nan 4.420 nan 0.000 0.268 153 P C -1.227 176.225 177.300 0.254 0.000 1.205 153 P CA 0.430 63.639 63.100 0.182 0.000 0.771 153 P CB 0.251 32.003 31.700 0.087 0.000 0.858 154 Y N 1.297 121.706 120.300 0.180 0.000 2.602 154 Y HA 0.696 5.245 4.550 -0.001 0.000 0.342 154 Y C 0.653 176.701 175.900 0.246 0.000 1.029 154 Y CA -0.759 57.471 58.100 0.217 0.000 1.080 154 Y CB 2.195 40.700 38.460 0.075 0.000 1.284 154 Y HN 0.227 nan 8.280 nan 0.000 0.485 155 R N 1.390 122.069 120.500 0.297 0.000 2.566 155 R HA 0.620 4.959 4.340 -0.000 0.000 0.271 155 R C -2.442 173.869 176.300 0.018 0.000 1.071 155 R CA -0.591 55.556 56.100 0.077 0.000 0.915 155 R CB 1.344 31.535 30.300 -0.182 0.000 1.228 155 R HN 0.754 nan 8.270 nan 0.000 0.449 156 L N 3.282 124.509 121.223 0.007 0.000 2.295 156 L HA 0.549 4.888 4.340 -0.000 0.000 0.285 156 L C 0.155 176.980 176.870 -0.075 0.000 1.035 156 L CA -0.478 54.363 54.840 0.001 0.000 0.806 156 L CB 2.046 44.151 42.059 0.078 0.000 1.214 156 L HN 0.836 nan 8.230 nan 0.000 0.426 157 T N 0.153 114.638 114.554 -0.114 0.000 2.940 157 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 157 T C -0.562 173.987 174.700 -0.250 0.000 1.045 157 T CA -0.992 61.004 62.100 -0.174 0.000 1.018 157 T CB 2.337 71.109 68.868 -0.160 0.000 1.151 157 T HN 0.565 nan 8.240 nan 0.000 0.529 158 R N 0.395 120.687 120.500 -0.347 0.000 2.564 158 R HA 0.335 4.674 4.340 -0.000 0.000 0.284 158 R C -1.868 174.151 176.300 -0.468 0.000 1.031 158 R CA -0.606 55.202 56.100 -0.487 0.000 0.904 158 R CB 1.359 31.295 30.300 -0.607 0.000 1.199 158 R HN 0.878 nan 8.270 nan 0.000 0.443 159 H N 2.655 121.570 119.070 -0.258 0.000 2.991 159 H HA 0.263 4.819 4.556 -0.001 0.000 0.304 159 H C 0.662 175.898 175.328 -0.154 0.000 1.040 159 H CA 0.777 56.724 56.048 -0.169 0.000 1.410 159 H CB 1.834 31.521 29.762 -0.125 0.000 1.529 159 H HN 1.036 nan 8.280 nan 0.000 0.509 160 G N 4.175 112.940 108.800 -0.058 0.000 2.601 160 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.306 160 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.306 160 G C 0.675 175.513 174.900 -0.103 0.000 1.172 160 G CA 0.615 45.679 45.100 -0.059 0.000 0.966 160 G HN 0.572 nan 8.290 nan 0.000 0.542 161 D N 1.884 122.245 120.400 -0.066 0.000 2.407 161 D HA 0.167 4.806 4.640 -0.000 0.000 0.208 161 D C -0.246 176.033 176.300 -0.034 0.000 1.083 161 D CA 0.160 54.138 54.000 -0.037 0.000 0.844 161 D CB 0.190 40.996 40.800 0.011 0.000 0.967 161 D HN 0.367 nan 8.370 nan 0.000 0.506 162 D N 1.518 121.864 120.400 -0.089 0.000 2.325 162 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 162 D C 0.431 176.567 176.300 -0.274 0.000 1.196 162 D CA 0.313 54.253 54.000 -0.100 0.000 0.866 162 D CB 0.669 41.440 40.800 -0.048 0.000 1.101 162 D HN 0.180 nan 8.370 nan 0.000 0.476 163 H N 1.098 119.900 119.070 -0.447 0.000 2.473 163 H HA 0.326 4.881 4.556 -0.001 0.000 0.327 163 H C 0.013 175.065 175.328 -0.459 0.000 1.105 163 H CA -0.167 55.527 56.048 -0.591 0.000 1.280 163 H CB 1.352 30.411 29.762 -1.172 0.000 1.450 163 H HN 0.152 nan 8.280 nan 0.000 0.492 164 T N 3.805 118.263 114.554 -0.160 0.000 2.792 164 T HA 0.181 4.531 4.350 -0.000 0.000 0.280 164 T C -0.154 174.504 174.700 -0.071 0.000 0.990 164 T CA -0.699 61.355 62.100 -0.077 0.000 0.960 164 T CB 1.332 70.166 68.868 -0.058 0.000 0.939 164 T HN 0.188 nan 8.240 nan 0.000 0.439 165 L N 3.789 124.932 121.223 -0.133 0.000 2.276 165 L HA 0.767 5.107 4.340 -0.000 0.000 0.286 165 L C -0.202 176.522 176.870 -0.243 0.000 1.061 165 L CA -0.077 54.635 54.840 -0.212 0.000 0.807 165 L CB 0.202 41.953 42.059 -0.513 0.000 1.177 165 L HN 0.795 nan 8.230 nan 0.000 0.429 166 A N 4.252 127.005 122.820 -0.111 0.000 2.413 166 A HA 0.974 5.293 4.320 -0.000 0.000 0.307 166 A C -1.125 176.420 177.584 -0.065 0.000 1.087 166 A CA -0.152 51.850 52.037 -0.057 0.000 0.750 166 A CB 1.543 20.578 19.000 0.057 0.000 1.296 166 A HN 1.039 nan 8.150 nan 0.000 0.423 167 A N 0.629 123.299 122.820 -0.250 0.000 2.386 167 A HA 0.681 5.001 4.320 -0.000 0.000 0.311 167 A C -0.492 176.781 177.584 -0.520 0.000 1.068 167 A CA -0.508 51.131 52.037 -0.664 0.000 0.743 167 A CB 1.199 19.490 19.000 -1.182 0.000 1.258 167 A HN 0.821 nan 8.150 nan 0.000 0.429 168 Q N 1.967 121.184 119.800 -0.972 0.000 2.423 168 Q HA 0.443 4.783 4.340 -0.000 0.000 0.235 168 Q C -1.396 174.264 176.000 -0.568 0.000 1.100 168 Q CA -0.079 55.017 55.803 -1.179 0.000 0.908 168 Q CB 0.363 28.101 28.738 -1.666 0.000 1.312 168 Q HN 0.510 nan 8.270 nan 0.000 0.497 169 V N 5.253 124.949 119.914 -0.363 0.000 2.347 169 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 169 V C 0.269 176.292 176.094 -0.118 0.000 1.021 169 V CA -0.630 61.561 62.300 -0.181 0.000 0.847 169 V CB 1.165 32.945 31.823 -0.072 0.000 0.990 169 V HN 0.898 nan 8.190 nan 0.000 0.444 170 R N 4.029 124.478 120.500 -0.085 0.000 3.322 170 R HA -0.235 4.105 4.340 -0.000 0.000 0.253 170 R C 1.196 177.455 176.300 -0.069 0.000 0.987 170 R CA 1.114 57.189 56.100 -0.042 0.000 0.666 170 R CB -1.351 28.959 30.300 0.016 0.000 1.072 170 R HN 1.479 nan 8.270 nan 0.000 0.447 171 G N -1.238 107.484 108.800 -0.129 0.000 4.244 171 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 171 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 171 G C -0.324 174.445 174.900 -0.220 0.000 1.665 171 G CA -0.028 44.992 45.100 -0.133 0.000 1.315 171 G HN 0.446 nan 8.290 nan 0.000 0.637 172 E N 0.162 120.273 120.200 -0.148 0.000 2.366 172 E HA 0.396 4.745 4.350 -0.000 0.000 0.266 172 E C -0.812 175.687 176.600 -0.168 0.000 1.051 172 E CA -0.538 55.804 56.400 -0.096 0.000 0.884 172 E CB 0.893 30.595 29.700 0.004 0.000 1.006 172 E HN 0.426 nan 8.360 nan 0.000 0.417 173 W N 1.810 123.100 121.300 -0.017 0.000 2.388 173 W HA 0.116 4.776 4.660 -0.000 0.000 0.308 173 W C 0.142 176.648 176.519 -0.022 0.000 1.263 173 W CA -0.265 57.055 57.345 -0.040 0.000 1.286 173 W CB 0.778 30.215 29.460 -0.038 0.000 1.294 173 W HN 0.218 nan 8.180 nan 0.000 0.493 174 Q N 5.468 125.383 119.800 0.193 0.000 2.348 174 Q HA 0.270 4.610 4.340 -0.000 0.000 0.265 174 Q C -2.251 173.799 176.000 0.084 0.000 0.998 174 Q CA -2.186 53.714 55.803 0.162 0.000 0.831 174 Q CB 1.715 30.576 28.738 0.205 0.000 1.251 174 Q HN 0.052 nan 8.270 nan 0.000 0.456 175 P HA -0.026 nan 4.420 nan 0.000 0.264 175 P C -0.029 177.246 177.300 -0.042 0.000 1.193 175 P CA 0.401 63.509 63.100 0.013 0.000 0.763 175 P CB 0.773 32.506 31.700 0.055 0.000 0.810 176 L N 2.800 123.887 121.223 -0.227 0.000 2.356 176 L HA 0.207 4.547 4.340 -0.000 0.000 0.193 176 L C 0.299 177.142 176.870 -0.046 0.000 1.087 176 L CA 0.600 55.236 54.840 -0.340 0.000 0.817 176 L CB -0.275 41.355 42.059 -0.715 0.000 1.035 176 L HN 0.426 nan 8.230 nan 0.000 0.482 177 Y N -1.882 118.359 120.300 -0.098 0.000 2.656 177 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 177 Y C -0.602 175.367 175.900 0.116 0.000 1.179 177 Y CA -1.631 56.484 58.100 0.025 0.000 1.050 177 Y CB 0.658 39.111 38.460 -0.011 0.000 1.308 177 Y HN -0.067 nan 8.280 nan 0.000 0.456 178 T N 0.313 115.091 114.554 0.374 0.000 2.918 178 T HA 0.856 5.206 4.350 -0.000 0.000 0.286 178 T C -1.013 173.941 174.700 0.423 0.000 1.026 178 T CA -0.567 61.697 62.100 0.273 0.000 1.031 178 T CB 1.619 70.564 68.868 0.128 0.000 1.046 178 T HN 1.124 nan 8.240 nan 0.000 0.479 179 F N -1.318 118.741 119.950 0.181 0.000 2.693 179 F HA 0.757 5.284 4.527 -0.001 0.000 0.309 179 F C -0.437 175.433 175.800 0.117 0.000 1.129 179 F CA -1.095 56.979 58.000 0.124 0.000 0.948 179 F CB 1.113 40.171 39.000 0.098 0.000 1.315 179 F HN 0.856 nan 8.300 nan 0.000 0.447 180 T N -2.608 112.070 114.554 0.207 0.000 2.952 180 T HA 0.462 4.811 4.350 -0.000 0.000 0.286 180 T C 0.516 175.333 174.700 0.196 0.000 1.024 180 T CA -0.009 62.165 62.100 0.124 0.000 1.029 180 T CB 1.393 70.316 68.868 0.091 0.000 1.094 180 T HN 1.031 nan 8.240 nan 0.000 0.515 181 T N -2.110 112.497 114.554 0.089 0.000 3.235 181 T HA 0.196 4.546 4.350 -0.000 0.000 0.251 181 T C 0.347 175.075 174.700 0.046 0.000 1.060 181 T CA -0.411 61.727 62.100 0.064 0.000 0.949 181 T CB -0.568 68.294 68.868 -0.009 0.000 1.020 181 T HN 0.798 nan 8.240 nan 0.000 0.564 182 E N 2.820 123.051 120.200 0.053 0.000 2.265 182 E HA 0.206 4.556 4.350 -0.000 0.000 0.272 182 E C -2.488 174.125 176.600 0.022 0.000 1.067 182 E CA -2.189 54.231 56.400 0.034 0.000 0.900 182 E CB 0.448 30.170 29.700 0.036 0.000 1.017 182 E HN 0.224 nan 8.360 nan 0.000 0.431 183 P HA 0.070 nan 4.420 nan 0.000 0.271 183 P C -1.110 176.192 177.300 0.002 0.000 1.216 183 P CA -0.078 63.020 63.100 -0.003 0.000 0.776 183 P CB 0.631 32.329 31.700 -0.004 0.000 0.881 184 R N 3.293 123.790 120.500 -0.004 0.000 2.514 184 R HA 0.484 4.824 4.340 -0.000 0.000 0.301 184 R C -2.290 174.015 176.300 0.007 0.000 0.962 184 R CA -2.208 53.897 56.100 0.008 0.000 0.882 184 R CB 0.554 30.862 30.300 0.014 0.000 1.143 184 R HN 0.418 nan 8.270 nan 0.000 0.452 185 P HA 0.190 nan 4.420 nan 0.000 0.274 185 P C 0.350 177.667 177.300 0.029 0.000 1.237 185 P CA -0.439 62.673 63.100 0.020 0.000 0.793 185 P CB 1.229 32.941 31.700 0.020 0.000 0.977 186 R N 1.109 121.632 120.500 0.038 0.000 2.117 186 R HA -0.176 4.163 4.340 -0.000 0.000 0.243 186 R C 2.051 178.379 176.300 0.048 0.000 1.143 186 R CA 1.339 57.472 56.100 0.055 0.000 0.968 186 R CB -0.635 29.715 30.300 0.084 0.000 0.863 186 R HN 0.377 nan 8.270 nan 0.000 0.444 187 I N 1.420 122.010 120.570 0.034 0.000 2.286 187 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 187 I C 0.998 177.127 176.117 0.020 0.000 1.115 187 I CA 1.761 63.073 61.300 0.020 0.000 1.392 187 I CB -0.169 37.836 38.000 0.008 0.000 1.065 187 I HN 0.185 nan 8.210 nan 0.000 0.418 188 D N 0.032 120.449 120.400 0.028 0.000 2.149 188 D HA -0.091 4.548 4.640 -0.000 0.000 0.201 188 D C 2.303 178.636 176.300 0.054 0.000 0.972 188 D CA 1.208 55.229 54.000 0.035 0.000 0.835 188 D CB -0.267 40.554 40.800 0.035 0.000 0.966 188 D HN 0.351 nan 8.370 nan 0.000 0.476 189 L N 0.774 122.040 121.223 0.072 0.000 2.046 189 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 189 L C 2.241 179.075 176.870 -0.060 0.000 1.077 189 L CA 1.223 56.130 54.840 0.113 0.000 0.747 189 L CB -0.465 41.704 42.059 0.184 0.000 0.896 189 L HN -0.002 nan 8.230 nan 0.000 0.432 190 E N -0.250 119.937 120.200 -0.021 0.000 2.153 190 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 190 E C 2.305 178.914 176.600 0.015 0.000 0.988 190 E CA 1.092 57.477 56.400 -0.025 0.000 0.811 190 E CB -0.042 29.667 29.700 0.015 0.000 0.746 190 E HN 0.275 nan 8.360 nan 0.000 0.466 191 V N 0.669 120.599 119.914 0.027 0.000 2.358 191 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 191 V C 2.314 178.490 176.094 0.136 0.000 1.047 191 V CA 2.001 64.351 62.300 0.084 0.000 1.035 191 V CB -0.850 31.001 31.823 0.046 0.000 0.658 191 V HN 0.409 nan 8.190 nan 0.000 0.452 192 G N -1.265 107.563 108.800 0.047 0.000 2.402 192 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 192 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 192 G C 1.931 176.794 174.900 -0.062 0.000 1.162 192 G CA 1.197 46.343 45.100 0.076 0.000 0.777 192 G HN 0.476 nan 8.290 nan 0.000 0.539 193 S N -0.844 114.526 115.700 -0.550 0.000 2.382 193 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 193 S C 1.882 176.513 174.600 0.052 0.000 1.027 193 S CA 1.373 59.257 58.200 -0.527 0.000 0.991 193 S CB -0.450 62.375 63.200 -0.625 0.000 0.823 193 S HN 0.589 nan 8.310 nan 0.000 0.469 194 W N 0.749 122.030 121.300 -0.032 0.000 2.338 194 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 194 W C 1.959 178.570 176.519 0.152 0.000 1.212 194 W CA 1.620 59.002 57.345 0.061 0.000 1.264 194 W CB -0.749 28.745 29.460 0.058 0.000 1.142 194 W HN 0.510 nan 8.180 nan 0.000 0.512 195 Y N 1.129 121.522 120.300 0.156 0.000 2.114 195 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 195 Y C 2.474 178.433 175.900 0.098 0.000 1.143 195 Y CA 2.891 61.062 58.100 0.119 0.000 1.135 195 Y CB -0.866 37.686 38.460 0.153 0.000 0.980 195 Y HN -0.246 nan 8.280 nan 0.000 0.499 196 V N 0.026 120.069 119.914 0.216 0.000 2.515 196 V HA -0.243 3.876 4.120 -0.000 0.000 0.250 196 V C 2.270 178.497 176.094 0.221 0.000 1.058 196 V CA 2.036 64.470 62.300 0.224 0.000 1.064 196 V CB -0.923 31.075 31.823 0.291 0.000 0.675 196 V HN 0.636 nan 8.190 nan 0.000 0.461 197 S N -0.683 115.096 115.700 0.133 0.000 2.548 197 S HA -0.024 4.446 4.470 -0.000 0.000 0.215 197 S C 1.523 176.005 174.600 -0.197 0.000 0.976 197 S CA 0.692 58.911 58.200 0.032 0.000 0.908 197 S CB 0.122 63.318 63.200 -0.006 0.000 0.781 197 S HN 0.712 nan 8.310 nan 0.000 0.519 198 T N -2.938 111.417 114.554 -0.331 0.000 2.993 198 T HA 0.222 4.572 4.350 -0.000 0.000 0.260 198 T C 0.336 174.862 174.700 -0.291 0.000 0.939 198 T CA -0.332 61.510 62.100 -0.430 0.000 0.886 198 T CB -0.494 67.871 68.868 -0.839 0.000 1.209 198 T HN 0.454 nan 8.240 nan 0.000 0.518 199 H N 3.955 122.810 119.070 -0.359 0.000 2.848 199 H HA 0.220 4.776 4.556 -0.001 0.000 0.317 199 H C -1.683 173.515 175.328 -0.217 0.000 1.046 199 H CA -1.497 54.348 56.048 -0.339 0.000 1.470 199 H CB 1.808 31.153 29.762 -0.695 0.000 1.483 199 H HN 0.035 nan 8.280 nan 0.000 0.548 200 P HA -0.082 nan 4.420 nan 0.000 0.221 200 P C 1.148 178.438 177.300 -0.016 0.000 1.145 200 P CA 1.308 64.300 63.100 -0.180 0.000 0.795 200 P CB 0.019 31.587 31.700 -0.219 0.000 0.775 201 G N -0.701 108.208 108.800 0.181 0.000 2.985 201 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.209 201 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.209 201 G C 0.484 175.444 174.900 0.100 0.000 1.165 201 G CA -0.005 45.191 45.100 0.161 0.000 0.776 201 G HN 0.319 nan 8.290 nan 0.000 0.541 202 S N -0.034 115.717 115.700 0.085 0.000 2.533 202 S HA 0.022 4.492 4.470 -0.000 0.000 0.282 202 S C 1.527 176.146 174.600 0.032 0.000 1.304 202 S CA -0.449 57.785 58.200 0.057 0.000 1.063 202 S CB 0.258 63.507 63.200 0.082 0.000 0.881 202 S HN 0.474 nan 8.310 nan 0.000 0.493 203 H N 4.380 123.353 119.070 -0.162 0.000 2.460 203 H HA -0.149 4.407 4.556 -0.001 0.000 0.297 203 H C 0.628 175.699 175.328 -0.429 0.000 1.103 203 H CA 2.054 57.888 56.048 -0.357 0.000 1.292 203 H CB -0.049 29.390 29.762 -0.540 0.000 1.376 203 H HN 0.826 nan 8.280 nan 0.000 0.531 204 F N -0.688 119.336 119.950 0.125 0.000 2.797 204 F HA 0.020 4.547 4.527 -0.001 0.000 0.302 204 F C 2.214 178.023 175.800 0.015 0.000 1.130 204 F CA -0.067 57.993 58.000 0.100 0.000 1.387 204 F CB 0.411 39.584 39.000 0.289 0.000 1.107 204 F HN -0.022 nan 8.300 nan 0.000 0.577 205 V N -0.958 119.004 119.914 0.080 0.000 3.263 205 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 205 V C 2.185 178.255 176.094 -0.040 0.000 1.145 205 V CA 1.757 64.061 62.300 0.008 0.000 1.107 205 V CB -0.353 31.458 31.823 -0.020 0.000 0.797 205 V HN 0.423 nan 8.190 nan 0.000 0.467 206 T N -2.339 112.172 114.554 -0.073 0.000 3.081 206 T HA 0.422 4.772 4.350 -0.000 0.000 0.255 206 T C 0.780 175.415 174.700 -0.107 0.000 1.113 206 T CA 0.754 62.804 62.100 -0.083 0.000 1.082 206 T CB 0.457 69.276 68.868 -0.082 0.000 0.939 206 T HN 0.545 nan 8.240 nan 0.000 0.506 207 G N 0.506 109.219 108.800 -0.145 0.000 2.663 207 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 207 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 207 G C -2.229 172.609 174.900 -0.104 0.000 1.372 207 G CA -0.990 44.025 45.100 -0.142 0.000 0.781 207 G HN 0.334 nan 8.290 nan 0.000 0.491 208 L N 0.513 121.694 121.223 -0.070 0.000 2.296 208 L HA 0.809 5.149 4.340 -0.000 0.000 0.286 208 L C -0.332 176.549 176.870 0.019 0.000 1.023 208 L CA -0.113 54.721 54.840 -0.010 0.000 0.812 208 L CB 1.810 43.865 42.059 -0.007 0.000 1.223 208 L HN 0.459 nan 8.230 nan 0.000 0.421 209 T N 4.610 119.239 114.554 0.126 0.000 2.841 209 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 209 T C -1.039 173.802 174.700 0.235 0.000 0.991 209 T CA -0.397 61.835 62.100 0.220 0.000 0.966 209 T CB 1.516 70.653 68.868 0.450 0.000 0.962 209 T HN 0.365 nan 8.240 nan 0.000 0.438 210 V N 1.898 121.852 119.914 0.067 0.000 2.841 210 V HA 0.982 5.102 4.120 -0.000 0.000 0.310 210 V C -0.507 175.497 176.094 -0.151 0.000 1.090 210 V CA -0.814 61.406 62.300 -0.134 0.000 0.930 210 V CB 1.885 33.346 31.823 -0.603 0.000 1.014 210 V HN 1.123 nan 8.190 nan 0.000 0.425 211 A N 2.795 125.614 122.820 -0.003 0.000 2.606 211 A HA 0.975 5.294 4.320 -0.000 0.000 0.293 211 A C -1.603 176.183 177.584 0.336 0.000 1.082 211 A CA -0.608 51.542 52.037 0.189 0.000 0.685 211 A CB 2.236 21.276 19.000 0.068 0.000 1.284 211 A HN 1.412 nan 8.150 nan 0.000 0.408 212 V N 0.423 120.614 119.914 0.461 0.000 3.204 212 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 212 V C -1.722 174.582 176.094 0.350 0.000 1.328 212 V CA -0.402 62.120 62.300 0.369 0.000 1.035 212 V CB 2.404 34.455 31.823 0.380 0.000 1.095 212 V HN 1.202 nan 8.190 nan 0.000 0.442 213 V N 3.764 123.824 119.914 0.243 0.000 2.482 213 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 213 V C 0.290 176.511 176.094 0.211 0.000 1.026 213 V CA 0.061 62.478 62.300 0.196 0.000 0.856 213 V CB 1.626 33.465 31.823 0.026 0.000 1.001 213 V HN 1.108 nan 8.190 nan 0.000 0.424 214 T N -0.357 114.368 114.554 0.284 0.000 2.849 214 T HA 0.297 4.647 4.350 -0.000 0.000 0.276 214 T C 0.726 175.608 174.700 0.304 0.000 0.971 214 T CA -0.468 61.783 62.100 0.252 0.000 0.949 214 T CB 1.097 70.120 68.868 0.257 0.000 1.093 214 T HN 0.455 nan 8.240 nan 0.000 0.545 215 D N 0.100 120.625 120.400 0.209 0.000 2.178 215 D HA -0.038 4.601 4.640 -0.000 0.000 0.201 215 D C 1.147 177.497 176.300 0.083 0.000 0.980 215 D CA 1.118 55.197 54.000 0.132 0.000 0.842 215 D CB -0.108 40.726 40.800 0.057 0.000 0.948 215 D HN 0.559 nan 8.370 nan 0.000 0.472 216 D N -0.854 119.633 120.400 0.146 0.000 2.417 216 D HA 0.352 4.992 4.640 -0.000 0.000 0.207 216 D C 0.215 176.592 176.300 0.128 0.000 1.075 216 D CA 0.207 54.265 54.000 0.096 0.000 0.851 216 D CB 1.078 41.917 40.800 0.065 0.000 0.976 216 D HN 0.080 nan 8.370 nan 0.000 0.505 217 A N 0.224 123.156 122.820 0.188 0.000 2.604 217 A HA 0.679 4.999 4.320 -0.000 0.000 0.295 217 A C -1.121 176.481 177.584 0.029 0.000 1.067 217 A CA -0.774 51.281 52.037 0.029 0.000 0.683 217 A CB 1.473 20.337 19.000 -0.228 0.000 1.281 217 A HN -0.086 nan 8.150 nan 0.000 0.407 218 R N 0.615 121.088 120.500 -0.046 0.000 2.295 218 R HA 0.536 4.875 4.340 -0.000 0.000 0.324 218 R C -1.737 174.533 176.300 -0.050 0.000 0.968 218 R CA -0.233 55.882 56.100 0.025 0.000 0.837 218 R CB 1.260 31.580 30.300 0.032 0.000 1.133 218 R HN 0.657 nan 8.270 nan 0.000 0.450 219 Y N 1.391 121.809 120.300 0.197 0.000 2.330 219 Y HA 0.309 4.858 4.550 -0.001 0.000 0.336 219 Y C 0.208 176.289 175.900 0.301 0.000 1.036 219 Y CA -0.720 57.539 58.100 0.265 0.000 1.125 219 Y CB 1.551 40.188 38.460 0.296 0.000 1.194 219 Y HN 0.481 nan 8.280 nan 0.000 0.469 220 N N 3.025 121.975 118.700 0.417 0.000 2.533 220 N HA 0.298 5.038 4.740 -0.000 0.000 0.289 220 N C -2.287 173.392 175.510 0.282 0.000 1.103 220 N CA -0.534 52.688 53.050 0.287 0.000 0.877 220 N CB 1.114 39.712 38.487 0.185 0.000 1.419 220 N HN 0.579 nan 8.380 nan 0.000 0.517 221 L N 2.849 124.214 121.223 0.237 0.000 2.282 221 L HA 0.680 5.019 4.340 -0.000 0.000 0.288 221 L C -0.540 176.403 176.870 0.122 0.000 1.033 221 L CA -0.474 54.492 54.840 0.211 0.000 0.807 221 L CB 0.749 42.939 42.059 0.218 0.000 1.209 221 L HN 0.545 nan 8.230 nan 0.000 0.423 222 R N 4.236 124.800 120.500 0.107 0.000 2.409 222 R HA 0.726 5.066 4.340 -0.000 0.000 0.313 222 R C 0.511 176.844 176.300 0.054 0.000 0.953 222 R CA 0.354 56.486 56.100 0.053 0.000 0.849 222 R CB 1.095 31.413 30.300 0.030 0.000 1.171 222 R HN 0.970 nan 8.270 nan 0.000 0.458 223 G N 4.797 113.619 108.800 0.037 0.000 2.622 223 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.307 223 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.307 223 G C 0.569 175.538 174.900 0.115 0.000 1.226 223 G CA 0.713 45.841 45.100 0.046 0.000 0.997 223 G HN 0.791 nan 8.290 nan 0.000 0.551 224 R N 0.973 121.545 120.500 0.121 0.000 2.307 224 R HA 0.140 4.480 4.340 -0.000 0.000 0.199 224 R C 0.237 176.667 176.300 0.216 0.000 1.000 224 R CA 0.954 57.183 56.100 0.216 0.000 1.023 224 R CB -0.175 30.218 30.300 0.154 0.000 0.908 224 R HN 0.356 nan 8.270 nan 0.000 0.473 225 N N 1.815 120.592 118.700 0.129 0.000 2.485 225 N HA 0.128 4.867 4.740 -0.000 0.000 0.243 225 N C -1.473 174.110 175.510 0.121 0.000 0.987 225 N CA -0.475 52.612 53.050 0.063 0.000 0.940 225 N CB 1.868 40.357 38.487 0.003 0.000 1.122 225 N HN 0.075 nan 8.380 nan 0.000 0.509 226 L N 2.409 123.698 121.223 0.109 0.000 2.264 226 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 226 L C -0.247 176.739 176.870 0.195 0.000 1.044 226 L CA -0.612 54.359 54.840 0.219 0.000 0.807 226 L CB 0.749 42.973 42.059 0.275 0.000 1.192 226 L HN 0.507 nan 8.230 nan 0.000 0.425 227 A N 4.994 127.965 122.820 0.251 0.000 2.312 227 A HA 0.816 5.135 4.320 -0.000 0.000 0.326 227 A C -1.141 176.546 177.584 0.170 0.000 1.172 227 A CA -0.537 51.661 52.037 0.269 0.000 0.821 227 A CB 1.330 20.548 19.000 0.364 0.000 1.166 227 A HN 0.545 nan 8.150 nan 0.000 0.493 228 V N 3.698 123.585 119.914 -0.045 0.000 2.525 228 V HA 0.360 4.479 4.120 -0.000 0.000 0.299 228 V C -0.843 175.074 176.094 -0.295 0.000 1.034 228 V CA -0.536 61.644 62.300 -0.201 0.000 0.863 228 V CB 1.575 33.241 31.823 -0.262 0.000 0.999 228 V HN 0.936 nan 8.190 nan 0.000 0.423 229 H N 5.743 124.706 119.070 -0.179 0.000 2.587 229 H HA 0.649 5.205 4.556 -0.000 0.000 0.325 229 H C -0.177 175.091 175.328 -0.101 0.000 1.012 229 H CA -0.467 55.520 56.048 -0.102 0.000 1.213 229 H CB 2.115 31.860 29.762 -0.029 0.000 1.431 229 H HN 0.774 nan 8.280 nan 0.000 0.492 230 R N 0.291 120.776 120.500 -0.025 0.000 2.885 230 R HA 0.503 4.842 4.340 -0.000 0.000 0.260 230 R C -0.543 175.754 176.300 -0.004 0.000 1.107 230 R CA -1.004 55.089 56.100 -0.012 0.000 0.978 230 R CB 0.728 30.997 30.300 -0.052 0.000 1.227 230 R HN 0.456 nan 8.270 nan 0.000 0.473 231 S N -0.920 114.779 115.700 -0.002 0.000 2.579 231 S HA 0.345 4.814 4.470 -0.000 0.000 0.275 231 S C 1.243 175.828 174.600 -0.024 0.000 1.345 231 S CA 0.063 58.258 58.200 -0.007 0.000 1.031 231 S CB 0.747 63.942 63.200 -0.008 0.000 0.892 231 S HN 1.305 nan 8.310 nan 0.000 0.529 232 G N 0.661 109.447 108.800 -0.023 0.000 2.238 232 G HA2 0.038 3.997 3.960 -0.000 0.000 0.270 232 G HA3 0.038 3.997 3.960 -0.000 0.000 0.270 232 G C 0.211 175.080 174.900 -0.051 0.000 0.977 232 G CA 0.345 45.425 45.100 -0.032 0.000 0.639 232 G HN 1.985 nan 8.290 nan 0.000 0.544 233 A N -1.109 121.670 122.820 -0.068 0.000 2.566 233 A HA 0.840 5.159 4.320 -0.000 0.000 0.297 233 A C -0.196 177.277 177.584 -0.184 0.000 1.059 233 A CA 0.648 52.619 52.037 -0.111 0.000 0.691 233 A CB 0.982 19.918 19.000 -0.108 0.000 1.282 233 A HN 1.639 nan 8.150 nan 0.000 0.401 234 T N -0.632 113.766 114.554 -0.261 0.000 2.824 234 T HA 0.710 5.059 4.350 -0.000 0.000 0.280 234 T C -0.445 173.921 174.700 -0.556 0.000 0.995 234 T CA -0.529 61.278 62.100 -0.489 0.000 1.009 234 T CB 1.692 70.233 68.868 -0.545 0.000 0.955 234 T HN 0.693 nan 8.240 nan 0.000 0.452 235 E N 1.572 121.411 120.200 -0.602 0.000 2.176 235 E HA 0.283 4.633 4.350 -0.000 0.000 0.267 235 E C -1.158 175.167 176.600 -0.460 0.000 0.893 235 E CA -0.908 55.231 56.400 -0.435 0.000 0.761 235 E CB 0.716 30.266 29.700 -0.250 0.000 1.133 235 E HN 0.698 nan 8.360 nan 0.000 0.409 236 H N 4.972 123.976 119.070 -0.110 0.000 2.762 236 H HA 0.342 4.898 4.556 -0.000 0.000 0.310 236 H C -0.433 174.825 175.328 -0.116 0.000 1.004 236 H CA -0.552 55.439 56.048 -0.095 0.000 1.267 236 H CB 0.495 30.209 29.762 -0.079 0.000 1.437 236 H HN 0.474 nan 8.280 nan 0.000 0.498 237 I N 2.933 123.479 120.570 -0.041 0.000 2.304 237 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 237 I C 0.747 176.663 176.117 -0.335 0.000 1.018 237 I CA -0.351 60.811 61.300 -0.230 0.000 1.260 237 I CB 1.064 38.864 38.000 -0.335 0.000 1.390 237 I HN 0.207 nan 8.210 nan 0.000 0.475 238 R N 7.165 127.503 120.500 -0.269 0.000 2.229 238 R HA 0.414 4.753 4.340 -0.000 0.000 0.332 238 R C -1.171 174.991 176.300 -0.231 0.000 0.989 238 R CA -0.516 55.461 56.100 -0.206 0.000 0.842 238 R CB 0.645 30.898 30.300 -0.078 0.000 1.119 238 R HN 0.381 nan 8.270 nan 0.000 0.456 239 F N 3.078 123.056 119.950 0.046 0.000 2.443 239 F HA 0.050 4.576 4.527 -0.000 0.000 0.353 239 F C 1.407 177.224 175.800 0.028 0.000 1.101 239 F CA -0.454 57.570 58.000 0.041 0.000 1.226 239 F CB 1.093 40.123 39.000 0.050 0.000 1.140 239 F HN 0.577 nan 8.300 nan 0.000 0.557 240 D N 0.502 121.032 120.400 0.217 0.000 2.144 240 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 240 D C 0.741 177.102 176.300 0.101 0.000 0.984 240 D CA 1.365 55.436 54.000 0.119 0.000 0.834 240 D CB 0.128 40.984 40.800 0.094 0.000 0.955 240 D HN 0.453 nan 8.370 nan 0.000 0.465 241 S N -2.247 113.519 115.700 0.110 0.000 2.656 241 S HA 0.648 5.117 4.470 -0.000 0.000 0.273 241 S C 0.744 175.368 174.600 0.040 0.000 1.168 241 S CA -0.246 57.991 58.200 0.061 0.000 0.817 241 S CB 1.444 64.666 63.200 0.037 0.000 1.146 241 S HN -0.047 nan 8.310 nan 0.000 0.475 242 A N 0.675 123.504 122.820 0.015 0.000 2.019 242 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 242 A C 2.261 179.821 177.584 -0.040 0.000 1.164 242 A CA 2.010 54.041 52.037 -0.011 0.000 0.644 242 A CB -1.597 17.397 19.000 -0.009 0.000 0.805 242 A HN 1.541 nan 8.150 nan 0.000 0.449 243 A N -0.867 121.935 122.820 -0.030 0.000 1.933 243 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 243 A C 2.080 179.612 177.584 -0.086 0.000 1.175 243 A CA 1.896 53.907 52.037 -0.043 0.000 0.628 243 A CB -0.414 18.574 19.000 -0.020 0.000 0.814 243 A HN 0.528 nan 8.150 nan 0.000 0.444 244 Q N -0.690 119.048 119.800 -0.103 0.000 2.187 244 Q HA 0.007 4.346 4.340 -0.000 0.000 0.199 244 Q C 2.030 177.689 176.000 -0.568 0.000 0.957 244 Q CA 1.294 56.958 55.803 -0.232 0.000 0.857 244 Q CB -0.349 28.352 28.738 -0.062 0.000 0.929 244 Q HN 0.446 nan 8.270 nan 0.000 0.453 245 V N 0.103 119.760 119.914 -0.428 0.000 2.358 245 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 245 V C 1.898 177.846 176.094 -0.244 0.000 1.047 245 V CA 1.274 63.321 62.300 -0.421 0.000 1.035 245 V CB -0.422 31.321 31.823 -0.132 0.000 0.658 245 V HN 0.268 nan 8.190 nan 0.000 0.452 246 L N 0.412 121.545 121.223 -0.151 0.000 2.046 246 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 246 L C 2.229 179.048 176.870 -0.086 0.000 1.077 246 L CA 2.371 57.158 54.840 -0.089 0.000 0.747 246 L CB -0.780 41.241 42.059 -0.062 0.000 0.896 246 L HN 0.475 nan 8.230 nan 0.000 0.432 247 D N -0.931 119.397 120.400 -0.121 0.000 2.123 247 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 247 D C 2.164 178.409 176.300 -0.092 0.000 0.992 247 D CA 1.295 55.236 54.000 -0.097 0.000 0.833 247 D CB 0.077 40.815 40.800 -0.103 0.000 0.954 247 D HN 0.309 nan 8.370 nan 0.000 0.455 248 A N -0.059 122.657 122.820 -0.173 0.000 1.930 248 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 248 A C 2.356 180.038 177.584 0.163 0.000 1.175 248 A CA 1.088 53.094 52.037 -0.051 0.000 0.627 248 A CB -0.757 18.160 19.000 -0.137 0.000 0.815 248 A HN 0.391 nan 8.150 nan 0.000 0.443 249 I N -0.650 119.989 120.570 0.116 0.000 2.179 249 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 249 I C 2.357 178.548 176.117 0.123 0.000 1.088 249 I CA 1.265 62.655 61.300 0.149 0.000 1.357 249 I CB -0.193 37.822 38.000 0.025 0.000 1.051 249 I HN 0.170 nan 8.210 nan 0.000 0.409 250 V N 0.725 120.668 119.914 0.049 0.000 2.323 250 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 250 V C 1.729 177.840 176.094 0.027 0.000 1.041 250 V CA 2.304 64.621 62.300 0.028 0.000 1.025 250 V CB -0.738 31.085 31.823 0.001 0.000 0.656 250 V HN 0.443 nan 8.190 nan 0.000 0.451 251 N N -0.863 117.842 118.700 0.010 0.000 2.436 251 N HA 0.027 4.766 4.740 -0.000 0.000 0.178 251 N C 2.004 177.487 175.510 -0.044 0.000 1.026 251 N CA 0.268 53.309 53.050 -0.014 0.000 0.880 251 N CB -0.004 38.470 38.487 -0.022 0.000 1.061 251 N HN 0.212 nan 8.380 nan 0.000 0.434 252 R N 0.135 120.592 120.500 -0.071 0.000 2.062 252 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 252 R C 0.799 176.923 176.300 -0.294 0.000 1.128 252 R CA 1.222 57.184 56.100 -0.230 0.000 0.960 252 R CB -0.060 30.039 30.300 -0.334 0.000 0.855 252 R HN 0.198 nan 8.270 nan 0.000 0.432 253 F N -0.576 119.344 119.950 -0.050 0.000 2.727 253 F HA 0.276 4.802 4.527 -0.000 0.000 0.302 253 F C 1.321 177.106 175.800 -0.025 0.000 1.097 253 F CA 0.485 58.462 58.000 -0.038 0.000 1.330 253 F CB 1.018 40.019 39.000 0.003 0.000 1.084 253 F HN 0.323 nan 8.300 nan 0.000 0.578 254 G N 1.699 110.569 108.800 0.117 0.000 2.160 254 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 254 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 254 G C 0.121 175.056 174.900 0.059 0.000 1.008 254 G CA -0.138 44.999 45.100 0.060 0.000 0.724 254 G HN 0.330 nan 8.290 nan 0.000 0.514 255 I N 0.920 121.533 120.570 0.072 0.000 2.352 255 I HA 0.228 4.397 4.170 -0.000 0.000 0.290 255 I C 0.191 176.316 176.117 0.012 0.000 1.036 255 I CA -0.704 60.616 61.300 0.033 0.000 1.336 255 I CB 1.117 39.131 38.000 0.023 0.000 1.407 255 I HN 0.040 nan 8.210 nan 0.000 0.497 256 D N 7.084 127.484 120.400 -0.000 0.000 2.325 256 D HA 0.130 4.770 4.640 -0.000 0.000 0.251 256 D C 0.498 176.789 176.300 -0.014 0.000 1.196 256 D CA 0.078 54.074 54.000 -0.006 0.000 0.866 256 D CB 1.105 41.900 40.800 -0.008 0.000 1.101 256 D HN 0.444 nan 8.370 nan 0.000 0.476 257 L N 3.399 124.613 121.223 -0.014 0.000 2.629 257 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 257 L C 2.153 179.011 176.870 -0.019 0.000 1.151 257 L CA -0.043 54.785 54.840 -0.019 0.000 0.924 257 L CB 0.153 42.200 42.059 -0.019 0.000 1.137 257 L HN 0.519 nan 8.230 nan 0.000 0.457 258 G N 0.720 109.510 108.800 -0.016 0.000 2.422 258 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 258 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 258 G C 1.143 176.034 174.900 -0.015 0.000 1.146 258 G CA 0.857 45.949 45.100 -0.014 0.000 0.769 258 G HN 0.594 nan 8.290 nan 0.000 0.547 259 D N 0.439 120.829 120.400 -0.018 0.000 2.371 259 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 259 D C 1.842 178.129 176.300 -0.022 0.000 0.986 259 D CA 0.221 54.210 54.000 -0.018 0.000 0.899 259 D CB -0.112 40.676 40.800 -0.020 0.000 0.902 259 D HN 0.388 nan 8.370 nan 0.000 0.530 260 L N 0.579 121.787 121.223 -0.024 0.000 2.700 260 L HA 0.285 4.625 4.340 -0.000 0.000 0.234 260 L C 1.011 177.868 176.870 -0.021 0.000 1.156 260 L CA -0.502 54.322 54.840 -0.026 0.000 0.946 260 L CB 0.182 42.222 42.059 -0.031 0.000 1.216 260 L HN -0.078 nan 8.230 nan 0.000 0.493 261 A N 0.340 123.149 122.820 -0.017 0.000 2.546 261 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 261 A C 1.467 179.042 177.584 -0.014 0.000 1.063 261 A CA 0.904 52.933 52.037 -0.015 0.000 0.757 261 A CB -0.242 18.751 19.000 -0.012 0.000 0.991 261 A HN 0.627 nan 8.150 nan 0.000 0.503 262 G N 2.080 110.873 108.800 -0.013 0.000 2.176 262 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 262 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 262 G C 0.299 175.191 174.900 -0.014 0.000 0.979 262 G CA 0.548 45.640 45.100 -0.012 0.000 0.641 262 G HN 0.951 nan 8.290 nan 0.000 0.530 263 R N 0.406 120.896 120.500 -0.017 0.000 2.532 263 R HA 0.432 4.772 4.340 -0.000 0.000 0.295 263 R C -0.725 175.564 176.300 -0.019 0.000 0.968 263 R CA -0.820 55.269 56.100 -0.019 0.000 0.916 263 R CB 1.043 31.329 30.300 -0.023 0.000 1.124 263 R HN 0.045 nan 8.270 nan 0.000 0.463 264 D N 2.967 123.356 120.400 -0.019 0.000 2.671 264 D HA 0.003 4.642 4.640 -0.000 0.000 0.228 264 D C 0.989 177.276 176.300 -0.021 0.000 1.102 264 D CA 0.226 54.215 54.000 -0.018 0.000 1.044 264 D CB 0.665 41.455 40.800 -0.016 0.000 1.113 264 D HN 0.287 nan 8.370 nan 0.000 0.480 265 V N 1.696 121.596 119.914 -0.023 0.000 2.332 265 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 265 V C 2.591 178.670 176.094 -0.025 0.000 1.055 265 V CA 1.674 63.958 62.300 -0.026 0.000 1.038 265 V CB -0.384 31.422 31.823 -0.028 0.000 0.651 265 V HN 0.467 nan 8.190 nan 0.000 0.450 266 Q N -0.172 119.614 119.800 -0.023 0.000 2.050 266 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 266 Q C 2.290 178.279 176.000 -0.018 0.000 0.980 266 Q CA 1.903 57.693 55.803 -0.022 0.000 0.840 266 Q CB -0.321 28.405 28.738 -0.021 0.000 0.898 266 Q HN 0.624 nan 8.270 nan 0.000 0.424 267 A N 0.844 123.655 122.820 -0.016 0.000 1.908 267 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 267 A C 2.071 179.645 177.584 -0.016 0.000 1.181 267 A CA 1.817 53.845 52.037 -0.015 0.000 0.627 267 A CB -0.603 18.389 19.000 -0.014 0.000 0.818 267 A HN 0.320 nan 8.150 nan 0.000 0.445 268 R N -0.183 120.305 120.500 -0.020 0.000 2.075 268 R HA -0.036 4.303 4.340 -0.000 0.000 0.232 268 R C 1.823 178.110 176.300 -0.021 0.000 1.126 268 R CA 1.930 58.017 56.100 -0.023 0.000 0.963 268 R CB -1.168 29.116 30.300 -0.027 0.000 0.858 268 R HN 0.246 nan 8.270 nan 0.000 0.435 269 V N 1.103 121.004 119.914 -0.021 0.000 2.392 269 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 269 V C 2.344 178.432 176.094 -0.010 0.000 1.059 269 V CA 1.914 64.204 62.300 -0.017 0.000 1.051 269 V CB -1.007 30.803 31.823 -0.020 0.000 0.658 269 V HN 0.527 nan 8.190 nan 0.000 0.455 270 A N -0.159 122.655 122.820 -0.009 0.000 1.978 270 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 270 A C 2.110 179.692 177.584 -0.005 0.000 1.170 270 A CA 1.890 53.925 52.037 -0.003 0.000 0.636 270 A CB -0.425 18.572 19.000 -0.004 0.000 0.810 270 A HN 0.669 nan 8.150 nan 0.000 0.448 271 E N -0.463 119.731 120.200 -0.011 0.000 2.358 271 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 271 E C 1.136 177.727 176.600 -0.016 0.000 1.010 271 E CA 1.042 57.434 56.400 -0.013 0.000 0.856 271 E CB -0.000 29.689 29.700 -0.017 0.000 0.795 271 E HN 0.634 nan 8.360 nan 0.000 0.504 272 V N -2.038 117.867 119.914 -0.016 0.000 3.085 272 V HA 0.206 4.325 4.120 -0.000 0.000 0.345 272 V C 1.323 177.410 176.094 -0.012 0.000 1.397 272 V CA -0.144 62.143 62.300 -0.023 0.000 1.165 272 V CB -0.467 31.335 31.823 -0.035 0.000 1.153 272 V HN 0.126 nan 8.190 nan 0.000 0.495 273 L N -0.011 121.214 121.223 0.002 0.000 2.042 273 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 273 L C 1.540 178.418 176.870 0.013 0.000 1.076 273 L CA 1.826 56.678 54.840 0.020 0.000 0.749 273 L CB -0.281 41.797 42.059 0.031 0.000 0.893 273 L HN 0.433 nan 8.230 nan 0.000 0.432 274 D N -0.580 119.819 120.400 -0.001 0.000 2.559 274 D HA 0.091 4.731 4.640 -0.000 0.000 0.234 274 D C 0.734 177.022 176.300 -0.021 0.000 1.226 274 D CA 0.206 54.201 54.000 -0.008 0.000 0.830 274 D CB 0.453 41.248 40.800 -0.007 0.000 1.028 274 D HN 0.339 nan 8.370 nan 0.000 0.492 275 T N 0.000 114.535 114.554 -0.031 0.000 3.816 275 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 275 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 275 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658