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 3aoi_1_L DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.589 176.600 -0.019 0.000 0.988 7 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 7 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 8 A N 1.427 124.242 122.820 -0.010 0.000 2.531 8 A HA 0.269 4.589 4.320 0.000 0.000 0.236 8 A C -2.241 175.350 177.584 0.013 0.000 1.062 8 A CA -0.377 51.658 52.037 -0.002 0.000 0.760 8 A CB -0.763 18.240 19.000 0.005 0.000 0.995 8 A HN 0.252 nan 8.150 nan 0.000 0.501 9 P HA 0.214 nan 4.420 nan 0.000 0.269 9 P C -0.648 176.708 177.300 0.094 0.000 1.263 9 P CA -0.074 63.057 63.100 0.051 0.000 0.813 9 P CB 0.535 32.264 31.700 0.048 0.000 0.868 10 V N 5.730 125.696 119.914 0.087 0.000 2.425 10 V HA -0.029 4.091 4.120 0.000 0.000 0.276 10 V C 0.402 176.596 176.094 0.166 0.000 1.017 10 V CA 0.185 62.542 62.300 0.095 0.000 1.062 10 V CB -0.859 30.992 31.823 0.047 0.000 0.997 10 V HN 0.393 nan 8.190 nan 0.000 0.476 11 F N 6.675 126.639 119.950 0.024 0.000 2.351 11 F HA 0.428 4.955 4.527 0.000 0.000 0.362 11 F C 0.848 176.679 175.800 0.052 0.000 1.131 11 F CA -0.963 57.062 58.000 0.041 0.000 1.187 11 F CB 0.420 39.438 39.000 0.030 0.000 1.434 11 F HN 0.597 nan 8.300 nan 0.000 0.553 12 T N 2.883 117.217 114.554 -0.366 0.000 2.909 12 T HA 0.724 5.074 4.350 0.000 0.000 0.289 12 T C -0.586 173.798 174.700 -0.527 0.000 1.005 12 T CA -0.622 61.263 62.100 -0.359 0.000 1.084 12 T CB 1.516 70.283 68.868 -0.169 0.000 0.975 12 T HN 0.263 nan 8.240 nan 0.000 0.509 13 V N 3.394 123.083 119.914 -0.376 0.000 2.709 13 V HA 0.612 4.732 4.120 0.000 0.000 0.308 13 V C -0.124 175.820 176.094 -0.250 0.000 1.062 13 V CA -1.045 61.085 62.300 -0.283 0.000 0.901 13 V CB 1.918 33.656 31.823 -0.143 0.000 1.003 13 V HN 0.922 nan 8.190 nan 0.000 0.425 14 R N 1.830 122.117 120.500 -0.355 0.000 2.545 14 R HA 0.530 4.870 4.340 0.000 0.000 0.289 14 R C -0.873 175.179 176.300 -0.413 0.000 1.327 14 R CA -0.318 55.582 56.100 -0.333 0.000 1.040 14 R CB 1.953 32.048 30.300 -0.340 0.000 1.176 14 R HN 0.717 nan 8.270 nan 0.000 0.518 15 T N 2.057 116.453 114.554 -0.263 0.000 2.812 15 T HA 0.289 4.639 4.350 0.000 0.000 0.282 15 T C -0.962 173.659 174.700 -0.133 0.000 0.990 15 T CA -0.587 61.388 62.100 -0.209 0.000 0.960 15 T CB 1.006 69.834 68.868 -0.068 0.000 0.948 15 T HN 0.270 nan 8.240 nan 0.000 0.438 16 Q N 3.164 122.893 119.800 -0.118 0.000 2.363 16 Q HA 0.566 4.906 4.340 0.000 0.000 0.265 16 Q C 0.637 176.648 176.000 0.019 0.000 1.032 16 Q CA -0.206 55.569 55.803 -0.047 0.000 0.746 16 Q CB 1.147 29.854 28.738 -0.052 0.000 1.237 16 Q HN 1.213 nan 8.270 nan 0.000 0.475 17 G N 2.680 111.495 108.800 0.025 0.000 2.593 17 G HA2 -0.309 3.651 3.960 0.000 0.000 0.237 17 G HA3 -0.309 3.651 3.960 0.000 0.000 0.237 17 G C 0.094 175.028 174.900 0.058 0.000 1.312 17 G CA -0.057 45.072 45.100 0.047 0.000 0.896 17 G HN 0.617 nan 8.290 nan 0.000 0.574 18 R N 0.014 120.558 120.500 0.072 0.000 2.437 18 R HA 0.351 4.691 4.340 0.000 0.000 0.257 18 R C 1.414 177.776 176.300 0.103 0.000 0.927 18 R CA 0.634 56.783 56.100 0.080 0.000 1.078 18 R CB 0.698 31.038 30.300 0.067 0.000 1.161 18 R HN 0.442 nan 8.270 nan 0.000 0.529 19 E N 0.689 120.962 120.200 0.122 0.000 2.079 19 E HA 0.100 4.450 4.350 0.000 0.000 0.191 19 E C -0.283 176.416 176.600 0.165 0.000 0.961 19 E CA 0.700 57.195 56.400 0.159 0.000 0.823 19 E CB 0.224 30.033 29.700 0.181 0.000 0.789 19 E HN 0.215 nan 8.360 nan 0.000 0.459 20 Y N -0.415 119.868 120.300 -0.029 0.000 2.361 20 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 20 Y C -0.293 175.454 175.900 -0.255 0.000 1.101 20 Y CA -0.790 57.171 58.100 -0.231 0.000 1.137 20 Y CB 1.513 39.876 38.460 -0.161 0.000 1.207 20 Y HN 0.031 nan 8.280 nan 0.000 0.463 21 G N 5.657 114.469 108.800 0.020 0.000 2.417 21 G HA2 0.185 4.145 3.960 0.000 0.000 0.282 21 G HA3 0.185 4.145 3.960 0.000 0.000 0.282 21 G C -1.790 172.499 174.900 -1.018 0.000 1.388 21 G CA -0.651 44.158 45.100 -0.486 0.000 1.276 21 G HN 0.531 nan 8.290 nan 0.000 0.602 22 E N 1.257 120.769 120.200 -1.148 0.000 2.249 22 E HA 0.508 4.858 4.350 0.000 0.000 0.280 22 E C -1.075 174.814 176.600 -1.186 0.000 1.016 22 E CA -0.199 55.659 56.400 -0.903 0.000 0.830 22 E CB 1.943 31.276 29.700 -0.613 0.000 1.081 22 E HN 0.299 nan 8.360 nan 0.000 0.395 23 F N 0.965 120.887 119.950 -0.048 0.000 2.579 23 F HA 0.252 4.779 4.527 0.000 0.000 0.325 23 F C -0.143 175.690 175.800 0.054 0.000 1.162 23 F CA -0.867 57.132 58.000 -0.002 0.000 0.946 23 F CB 1.255 40.380 39.000 0.208 0.000 1.211 23 F HN 0.016 nan 8.300 nan 0.000 0.447 24 V N 4.530 124.508 119.914 0.105 0.000 2.547 24 V HA 0.640 4.760 4.120 0.000 0.000 0.299 24 V C -0.705 175.507 176.094 0.196 0.000 1.040 24 V CA -0.835 61.532 62.300 0.110 0.000 0.913 24 V CB 2.192 34.021 31.823 0.010 0.000 0.992 24 V HN 0.645 nan 8.190 nan 0.000 0.449 25 L N 5.042 126.387 121.223 0.203 0.000 2.680 25 L HA 0.638 4.978 4.340 0.000 0.000 0.260 25 L C -0.783 176.170 176.870 0.137 0.000 0.975 25 L CA 0.052 55.028 54.840 0.227 0.000 0.920 25 L CB 1.075 43.318 42.059 0.306 0.000 1.234 25 L HN 0.846 nan 8.230 nan 0.000 0.429 26 E N 4.232 124.490 120.200 0.098 0.000 2.433 26 E HA 0.688 5.038 4.350 0.000 0.000 0.278 26 E C -3.199 173.426 176.600 0.043 0.000 0.976 26 E CA -2.118 54.319 56.400 0.062 0.000 0.793 26 E CB 2.111 31.840 29.700 0.049 0.000 1.311 26 E HN 0.241 nan 8.360 nan 0.000 0.460 27 P HA 0.526 nan 4.420 nan 0.000 0.281 27 P C -0.701 176.600 177.300 0.002 0.000 1.281 27 P CA -0.586 62.523 63.100 0.015 0.000 0.811 27 P CB 0.703 32.403 31.700 0.001 0.000 1.154 28 L N -1.387 119.835 121.223 -0.001 0.000 2.409 28 L HA 0.489 4.829 4.340 0.000 0.000 0.255 28 L C 0.421 177.251 176.870 -0.066 0.000 1.027 28 L CA -1.102 53.715 54.840 -0.038 0.000 0.834 28 L CB 1.429 43.523 42.059 0.058 0.000 1.426 28 L HN 0.266 nan 8.230 nan 0.000 0.411 29 E N 0.517 120.578 120.200 -0.232 0.000 2.605 29 E HA 0.186 4.536 4.350 0.000 0.000 0.255 29 E C -0.434 176.249 176.600 0.138 0.000 1.369 29 E CA -0.537 55.769 56.400 -0.157 0.000 1.017 29 E CB 0.495 29.922 29.700 -0.455 0.000 1.086 29 E HN 0.382 nan 8.360 nan 0.000 0.605 30 R N -0.100 120.510 120.500 0.183 0.000 2.473 30 R HA 0.037 4.377 4.340 0.000 0.000 0.315 30 R C 0.816 177.286 176.300 0.284 0.000 0.972 30 R CA 0.845 57.064 56.100 0.199 0.000 1.047 30 R CB -0.453 29.930 30.300 0.139 0.000 0.932 30 R HN 0.815 nan 8.270 nan 0.000 0.411 31 G N 2.823 111.738 108.800 0.192 0.000 2.273 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 31 G C 0.190 175.158 174.900 0.114 0.000 1.047 31 G CA -0.025 45.150 45.100 0.126 0.000 0.869 31 G HN 0.618 nan 8.290 nan 0.000 0.502 32 F N 0.245 120.219 119.950 0.040 0.000 2.446 32 F HA 0.249 4.776 4.527 0.000 0.000 0.292 32 F C 2.681 178.520 175.800 0.065 0.000 1.096 32 F CA 1.217 59.244 58.000 0.045 0.000 1.438 32 F CB -0.371 38.650 39.000 0.035 0.000 1.107 32 F HN 0.219 nan 8.300 nan 0.000 0.546 33 G N 0.292 109.240 108.800 0.247 0.000 2.513 33 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 33 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 33 G C 1.733 176.756 174.900 0.204 0.000 1.160 33 G CA 1.609 46.828 45.100 0.197 0.000 0.767 33 G HN 0.244 nan 8.290 nan 0.000 0.571 34 V N 1.216 121.228 119.914 0.163 0.000 2.427 34 V HA -0.161 3.959 4.120 0.000 0.000 0.248 34 V C 3.092 179.265 176.094 0.131 0.000 1.051 34 V CA 2.230 64.644 62.300 0.191 0.000 1.048 34 V CB -1.167 30.723 31.823 0.110 0.000 0.666 34 V HN 0.443 nan 8.190 nan 0.000 0.456 35 T N 0.457 115.029 114.554 0.030 0.000 2.833 35 T HA -0.070 4.280 4.350 0.000 0.000 0.269 35 T C 1.761 176.467 174.700 0.010 0.000 1.054 35 T CA 1.432 63.502 62.100 -0.050 0.000 1.135 35 T CB -0.192 68.529 68.868 -0.245 0.000 0.869 35 T HN 0.337 nan 8.240 nan 0.000 0.466 36 L N 0.376 121.643 121.223 0.073 0.000 2.187 36 L HA 0.251 4.591 4.340 0.000 0.000 0.197 36 L C 3.092 179.985 176.870 0.038 0.000 1.090 36 L CA 0.917 55.796 54.840 0.066 0.000 0.781 36 L CB -1.360 40.762 42.059 0.105 0.000 0.956 36 L HN 0.307 nan 8.230 nan 0.000 0.463 37 G N 0.800 109.670 108.800 0.117 0.000 2.672 37 G HA2 -0.449 3.511 3.960 0.000 0.000 0.218 37 G HA3 -0.449 3.511 3.960 0.000 0.000 0.218 37 G C 1.270 175.954 174.900 -0.360 0.000 1.238 37 G CA 1.737 46.854 45.100 0.029 0.000 0.791 37 G HN 0.414 nan 8.290 nan 0.000 0.606 38 N N 1.437 119.939 118.700 -0.330 0.000 2.037 38 N HA -0.087 4.653 4.740 0.000 0.000 0.196 38 N C -0.116 175.265 175.510 -0.214 0.000 1.034 38 N CA 2.132 54.964 53.050 -0.363 0.000 0.861 38 N CB -0.812 37.639 38.487 -0.061 0.000 1.039 38 N HN 0.248 nan 8.380 nan 0.000 0.427 39 P HA -0.073 nan 4.420 nan 0.000 0.217 39 P C 1.407 178.646 177.300 -0.102 0.000 1.150 39 P CA 0.943 63.993 63.100 -0.084 0.000 0.832 39 P CB 0.012 31.684 31.700 -0.047 0.000 0.787 40 L N -0.912 120.243 121.223 -0.113 0.000 2.017 40 L HA -0.200 4.140 4.340 0.000 0.000 0.208 40 L C 2.797 179.597 176.870 -0.117 0.000 1.073 40 L CA 1.605 56.383 54.840 -0.103 0.000 0.745 40 L CB -0.622 41.385 42.059 -0.086 0.000 0.894 40 L HN -0.099 nan 8.230 nan 0.000 0.432 41 R N 0.551 120.939 120.500 -0.188 0.000 2.113 41 R HA -0.220 4.120 4.340 0.000 0.000 0.231 41 R C 2.454 178.691 176.300 -0.104 0.000 1.129 41 R CA 1.948 57.943 56.100 -0.176 0.000 0.915 41 R CB -0.280 29.819 30.300 -0.335 0.000 0.837 41 R HN 0.223 nan 8.270 nan 0.000 0.430 42 R N -0.048 120.387 120.500 -0.109 0.000 2.178 42 R HA -0.201 4.139 4.340 0.000 0.000 0.257 42 R C 2.264 178.535 176.300 -0.048 0.000 1.163 42 R CA 1.875 57.937 56.100 -0.063 0.000 0.981 42 R CB -0.505 29.760 30.300 -0.059 0.000 0.878 42 R HN 0.344 nan 8.270 nan 0.000 0.454 43 I N 0.861 121.393 120.570 -0.064 0.000 2.206 43 I HA -0.174 3.996 4.170 0.000 0.000 0.239 43 I C 2.377 178.474 176.117 -0.033 0.000 1.078 43 I CA 1.126 62.390 61.300 -0.061 0.000 1.367 43 I CB -1.210 36.738 38.000 -0.087 0.000 1.078 43 I HN 0.141 nan 8.210 nan 0.000 0.413 44 L N 0.085 121.289 121.223 -0.031 0.000 2.357 44 L HA -0.214 4.126 4.340 0.000 0.000 0.220 44 L C 2.183 179.069 176.870 0.026 0.000 1.123 44 L CA 1.085 55.925 54.840 -0.001 0.000 0.782 44 L CB -0.385 41.678 42.059 0.005 0.000 0.910 44 L HN 0.277 nan 8.230 nan 0.000 0.442 45 L N -3.043 118.192 121.223 0.020 0.000 2.672 45 L HA 0.083 4.423 4.340 0.000 0.000 0.236 45 L C 2.125 179.027 176.870 0.054 0.000 1.092 45 L CA 0.206 55.071 54.840 0.041 0.000 0.887 45 L CB 0.395 42.472 42.059 0.029 0.000 1.168 45 L HN 0.020 nan 8.230 nan 0.000 0.502 46 S N -1.702 114.019 115.700 0.035 0.000 2.613 46 S HA 0.026 4.496 4.470 0.000 0.000 0.235 46 S C 1.889 176.508 174.600 0.031 0.000 1.073 46 S CA 0.723 58.950 58.200 0.046 0.000 0.899 46 S CB 0.429 63.648 63.200 0.032 0.000 0.818 46 S HN 0.204 nan 8.310 nan 0.000 0.484 47 S N 0.698 116.402 115.700 0.006 0.000 2.387 47 S HA 0.259 4.729 4.470 0.000 0.000 0.221 47 S C 0.454 175.053 174.600 -0.002 0.000 1.041 47 S CA -0.003 58.192 58.200 -0.008 0.000 0.959 47 S CB -0.369 62.809 63.200 -0.037 0.000 0.843 47 S HN 0.379 nan 8.310 nan 0.000 0.488 48 I N 4.152 124.728 120.570 0.009 0.000 3.015 48 I HA 0.026 4.196 4.170 0.000 0.000 0.309 48 I C -2.041 174.090 176.117 0.023 0.000 1.229 48 I CA -1.127 60.184 61.300 0.019 0.000 1.430 48 I CB 0.102 38.124 38.000 0.037 0.000 1.347 48 I HN 0.233 nan 8.210 nan 0.000 0.544 49 P HA 0.429 nan 4.420 nan 0.000 0.288 49 P C -0.149 177.172 177.300 0.036 0.000 1.267 49 P CA -0.157 62.929 63.100 -0.024 0.000 0.815 49 P CB 2.041 33.712 31.700 -0.049 0.000 0.989 50 G N 1.401 110.240 108.800 0.064 0.000 2.635 50 G HA2 0.612 4.572 3.960 0.000 0.000 0.194 50 G HA3 0.612 4.572 3.960 0.000 0.000 0.194 50 G C -1.108 173.966 174.900 0.290 0.000 1.198 50 G CA -0.181 45.019 45.100 0.166 0.000 0.972 50 G HN 0.717 nan 8.290 nan 0.000 0.520 51 T N -2.832 111.930 114.554 0.347 0.000 2.896 51 T HA 0.912 5.262 4.350 0.000 0.000 0.297 51 T C -0.681 174.174 174.700 0.259 0.000 1.108 51 T CA 0.221 62.573 62.100 0.420 0.000 1.004 51 T CB 1.852 70.927 68.868 0.345 0.000 1.159 51 T HN 2.344 nan 8.240 nan 0.000 0.499 52 A N 1.104 124.008 122.820 0.139 0.000 2.594 52 A HA 0.621 4.941 4.320 0.000 0.000 0.296 52 A C -0.831 176.680 177.584 -0.122 0.000 1.056 52 A CA -0.832 51.134 52.037 -0.119 0.000 0.693 52 A CB 1.137 19.860 19.000 -0.463 0.000 1.278 52 A HN 1.139 nan 8.150 nan 0.000 0.408 53 V N 2.430 122.278 119.914 -0.110 0.000 2.529 53 V HA 0.223 4.343 4.120 0.000 0.000 0.292 53 V C 1.283 177.304 176.094 -0.121 0.000 1.028 53 V CA 1.182 63.437 62.300 -0.075 0.000 1.074 53 V CB 0.520 32.315 31.823 -0.047 0.000 0.958 53 V HN 1.063 nan 8.190 nan 0.000 0.481 54 T N 2.606 117.104 114.554 -0.093 0.000 2.898 54 T HA 0.079 4.429 4.350 0.000 0.000 0.241 54 T C 0.632 175.348 174.700 0.027 0.000 1.024 54 T CA 0.353 62.365 62.100 -0.147 0.000 1.174 54 T CB 0.189 68.938 68.868 -0.198 0.000 0.873 54 T HN 0.560 nan 8.240 nan 0.000 0.422 55 S N 0.250 115.984 115.700 0.057 0.000 2.548 55 S HA 0.720 5.190 4.470 0.000 0.000 0.286 55 S C -0.964 173.690 174.600 0.089 0.000 1.098 55 S CA -0.728 57.529 58.200 0.095 0.000 0.930 55 S CB 2.327 65.595 63.200 0.114 0.000 1.070 55 S HN 0.150 nan 8.310 nan 0.000 0.480 56 V N 2.683 122.654 119.914 0.095 0.000 2.960 56 V HA 0.651 4.771 4.120 0.000 0.000 0.315 56 V C -1.615 174.594 176.094 0.192 0.000 1.087 56 V CA -0.707 61.667 62.300 0.124 0.000 0.982 56 V CB 1.954 33.833 31.823 0.093 0.000 1.039 56 V HN 0.847 nan 8.190 nan 0.000 0.437 57 Y N 3.323 123.641 120.300 0.031 0.000 2.298 57 Y HA 0.667 5.217 4.550 0.000 0.000 0.322 57 Y C -1.507 174.401 175.900 0.012 0.000 1.138 57 Y CA -1.777 56.333 58.100 0.016 0.000 1.127 57 Y CB 1.157 39.628 38.460 0.018 0.000 1.178 57 Y HN 0.477 nan 8.280 nan 0.000 0.428 58 I N 6.730 127.280 120.570 -0.034 0.000 2.312 58 I HA 0.248 4.418 4.170 0.000 0.000 0.290 58 I C 1.126 177.031 176.117 -0.354 0.000 1.008 58 I CA -0.422 60.739 61.300 -0.230 0.000 1.226 58 I CB 1.380 39.338 38.000 -0.070 0.000 1.371 58 I HN 0.762 nan 8.210 nan 0.000 0.468 59 E N 4.524 124.354 120.200 -0.616 0.000 2.103 59 E HA -0.377 3.973 4.350 0.000 0.000 0.229 59 E C 0.749 177.323 176.600 -0.044 0.000 1.061 59 E CA 2.464 58.623 56.400 -0.402 0.000 0.916 59 E CB -0.578 28.969 29.700 -0.255 0.000 0.806 59 E HN 0.760 nan 8.360 nan 0.000 0.489 60 D N 0.794 121.165 120.400 -0.049 0.000 2.371 60 D HA -0.018 4.622 4.640 0.000 0.000 0.221 60 D C 0.279 176.590 176.300 0.017 0.000 0.986 60 D CA 0.430 54.428 54.000 -0.003 0.000 0.899 60 D CB -0.022 40.768 40.800 -0.018 0.000 0.902 60 D HN 0.132 nan 8.370 nan 0.000 0.530 61 V N 1.000 120.931 119.914 0.029 0.000 2.509 61 V HA 0.189 4.309 4.120 0.000 0.000 0.284 61 V C 0.877 177.000 176.094 0.049 0.000 1.047 61 V CA -0.678 61.644 62.300 0.037 0.000 0.952 61 V CB 1.450 33.293 31.823 0.033 0.000 0.988 61 V HN 0.026 nan 8.190 nan 0.000 0.469 62 L N 2.602 123.813 121.223 -0.019 0.000 2.546 62 L HA 0.466 4.806 4.340 0.000 0.000 0.182 62 L C 1.087 177.873 176.870 -0.141 0.000 1.167 62 L CA 0.785 55.547 54.840 -0.130 0.000 0.845 62 L CB -0.950 40.944 42.059 -0.275 0.000 1.134 62 L HN 0.531 nan 8.230 nan 0.000 0.500 63 H N 0.186 119.278 119.070 0.037 0.000 2.497 63 H HA 0.259 4.815 4.556 0.000 0.000 0.331 63 H C 0.493 175.767 175.328 -0.090 0.000 1.457 63 H CA -0.073 55.987 56.048 0.020 0.000 1.459 63 H CB 1.221 31.060 29.762 0.128 0.000 1.728 63 H HN 0.241 nan 8.280 nan 0.000 0.691 64 E N 0.245 120.353 120.200 -0.153 0.000 2.250 64 E HA -0.013 4.337 4.350 0.000 0.000 0.192 64 E C -0.501 175.734 176.600 -0.608 0.000 0.986 64 E CA 0.306 56.389 56.400 -0.528 0.000 0.849 64 E CB 0.252 29.417 29.700 -0.892 0.000 0.797 64 E HN 0.278 nan 8.360 nan 0.000 0.482 65 F N 0.808 120.800 119.950 0.069 0.000 2.308 65 F HA 0.439 4.966 4.527 -0.000 0.000 0.370 65 F C -0.048 175.788 175.800 0.059 0.000 1.100 65 F CA -0.759 57.267 58.000 0.043 0.000 1.108 65 F CB 1.353 40.361 39.000 0.013 0.000 1.293 65 F HN -0.191 nan 8.300 nan 0.000 0.478 66 S N 0.162 115.957 115.700 0.159 0.000 3.003 66 S HA 0.755 5.225 4.470 0.000 0.000 0.313 66 S C -0.819 173.827 174.600 0.077 0.000 1.230 66 S CA -0.989 57.285 58.200 0.123 0.000 0.977 66 S CB 2.026 65.289 63.200 0.104 0.000 1.340 66 S HN 0.516 nan 8.310 nan 0.000 0.608 67 T N 0.847 115.434 114.554 0.055 0.000 3.395 67 T HA 0.498 4.848 4.350 0.000 0.000 0.330 67 T C -1.897 172.817 174.700 0.024 0.000 1.076 67 T CA -0.535 61.587 62.100 0.036 0.000 1.070 67 T CB 0.007 68.897 68.868 0.035 0.000 1.119 67 T HN 0.522 nan 8.240 nan 0.000 0.462 68 I N 6.415 126.994 120.570 0.014 0.000 2.312 68 I HA 0.340 4.510 4.170 0.000 0.000 0.291 68 I C -2.117 174.001 176.117 0.003 0.000 1.031 68 I CA -2.397 58.906 61.300 0.005 0.000 1.293 68 I CB 1.289 39.286 38.000 -0.005 0.000 1.403 68 I HN 0.412 nan 8.210 nan 0.000 0.484 69 P HA 0.048 nan 4.420 nan 0.000 0.267 69 P C 0.921 178.220 177.300 -0.003 0.000 1.200 69 P CA 0.592 63.693 63.100 0.002 0.000 0.772 69 P CB 0.650 32.352 31.700 0.002 0.000 0.855 70 G N 0.652 109.452 108.800 -0.001 0.000 2.179 70 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 70 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 70 G C -0.126 174.774 174.900 -0.001 0.000 0.977 70 G CA 0.027 45.125 45.100 -0.003 0.000 0.641 70 G HN 0.536 nan 8.290 nan 0.000 0.533 71 V N 1.120 121.034 119.914 0.000 0.000 2.380 71 V HA 0.408 4.528 4.120 0.000 0.000 0.286 71 V C 1.338 177.434 176.094 0.003 0.000 1.015 71 V CA 0.068 62.370 62.300 0.003 0.000 0.834 71 V CB 1.414 33.236 31.823 -0.002 0.000 1.009 71 V HN 0.346 nan 8.190 nan 0.000 0.428 72 K N 3.025 123.427 120.400 0.004 0.000 2.044 72 K HA -0.114 4.206 4.320 0.000 0.000 0.210 72 K C 0.902 177.498 176.600 -0.008 0.000 1.049 72 K CA 1.322 57.608 56.287 -0.002 0.000 0.927 72 K CB 0.248 32.745 32.500 -0.005 0.000 0.713 72 K HN 0.775 nan 8.250 nan 0.000 0.443 73 E N 2.124 122.316 120.200 -0.014 0.000 2.437 73 E HA -0.042 4.308 4.350 0.000 0.000 0.263 73 E C -0.563 176.035 176.600 -0.003 0.000 1.030 73 E CA 0.447 56.836 56.400 -0.019 0.000 0.934 73 E CB 0.293 29.980 29.700 -0.022 0.000 0.943 73 E HN 0.234 nan 8.360 nan 0.000 0.444 74 D N 0.279 120.680 120.400 0.001 0.000 2.217 74 D HA 0.117 4.757 4.640 0.000 0.000 0.248 74 D C 1.285 177.590 176.300 0.008 0.000 1.008 74 D CA -0.648 53.361 54.000 0.014 0.000 0.914 74 D CB 1.413 42.229 40.800 0.027 0.000 1.182 74 D HN 0.071 nan 8.370 nan 0.000 0.451 75 V N 1.057 120.976 119.914 0.008 0.000 2.250 75 V HA -0.296 3.824 4.120 0.000 0.000 0.253 75 V C 2.185 178.266 176.094 -0.023 0.000 1.065 75 V CA 1.682 63.976 62.300 -0.010 0.000 1.039 75 V CB -0.666 31.141 31.823 -0.026 0.000 0.647 75 V HN 0.496 nan 8.190 nan 0.000 0.446 76 V N 0.059 119.959 119.914 -0.024 0.000 2.255 76 V HA -0.309 3.811 4.120 0.000 0.000 0.247 76 V C 2.546 178.637 176.094 -0.005 0.000 1.051 76 V CA 2.397 64.683 62.300 -0.023 0.000 1.018 76 V CB -0.860 30.972 31.823 0.014 0.000 0.641 76 V HN 0.666 nan 8.190 nan 0.000 0.445 77 E N 0.787 120.989 120.200 0.002 0.000 2.097 77 E HA -0.231 4.120 4.350 0.000 0.000 0.196 77 E C 1.811 178.410 176.600 -0.002 0.000 1.000 77 E CA 1.995 58.393 56.400 -0.003 0.000 0.804 77 E CB -0.471 29.221 29.700 -0.012 0.000 0.740 77 E HN 0.669 nan 8.360 nan 0.000 0.454 78 I N 0.548 121.119 120.570 0.002 0.000 2.233 78 I HA -0.142 4.028 4.170 0.000 0.000 0.243 78 I C 2.569 178.701 176.117 0.024 0.000 1.093 78 I CA 1.152 62.461 61.300 0.016 0.000 1.380 78 I CB -0.605 37.405 38.000 0.016 0.000 1.067 78 I HN 0.227 nan 8.210 nan 0.000 0.413 79 I N -0.516 120.060 120.570 0.011 0.000 2.454 79 I HA -0.219 3.951 4.170 0.000 0.000 0.254 79 I C 2.094 178.219 176.117 0.013 0.000 1.156 79 I CA 1.643 62.950 61.300 0.011 0.000 1.433 79 I CB -0.261 37.731 38.000 -0.014 0.000 1.082 79 I HN 0.033 nan 8.210 nan 0.000 0.432 80 L N 1.600 122.829 121.223 0.011 0.000 1.973 80 L HA -0.140 4.200 4.340 0.000 0.000 0.208 80 L C 2.436 179.319 176.870 0.021 0.000 1.073 80 L CA 1.701 56.550 54.840 0.015 0.000 0.746 80 L CB -1.862 40.203 42.059 0.011 0.000 0.891 80 L HN 0.369 nan 8.230 nan 0.000 0.433 81 N N -0.071 118.644 118.700 0.024 0.000 2.133 81 N HA -0.237 4.503 4.740 0.000 0.000 0.193 81 N C 1.837 177.375 175.510 0.047 0.000 1.012 81 N CA 1.548 54.620 53.050 0.037 0.000 0.871 81 N CB -0.283 38.233 38.487 0.049 0.000 1.011 81 N HN 0.336 nan 8.380 nan 0.000 0.435 82 L N 1.324 122.576 121.223 0.049 0.000 2.141 82 L HA -0.125 4.215 4.340 0.000 0.000 0.209 82 L C 2.185 179.061 176.870 0.010 0.000 1.094 82 L CA 0.987 55.853 54.840 0.044 0.000 0.763 82 L CB -0.325 41.768 42.059 0.058 0.000 0.908 82 L HN 0.130 nan 8.230 nan 0.000 0.437 83 K N 0.264 120.670 120.400 0.010 0.000 2.209 83 K HA -0.222 4.098 4.320 0.000 0.000 0.204 83 K C 1.873 178.477 176.600 0.007 0.000 1.048 83 K CA 1.295 57.582 56.287 0.001 0.000 0.940 83 K CB -0.101 32.410 32.500 0.018 0.000 0.729 83 K HN 0.260 nan 8.250 nan 0.000 0.451 84 E N 1.185 121.395 120.200 0.016 0.000 2.208 84 E HA -0.098 4.252 4.350 0.000 0.000 0.193 84 E C 0.267 176.873 176.600 0.009 0.000 0.988 84 E CA 0.002 56.413 56.400 0.018 0.000 0.828 84 E CB 0.068 29.783 29.700 0.025 0.000 0.763 84 E HN 0.032 nan 8.360 nan 0.000 0.478 85 L N 1.265 122.486 121.223 -0.003 0.000 2.540 85 L HA 0.066 4.406 4.340 0.000 0.000 0.276 85 L C -0.628 176.217 176.870 -0.042 0.000 1.212 85 L CA 0.445 55.265 54.840 -0.033 0.000 0.893 85 L CB 1.180 43.192 42.059 -0.079 0.000 1.138 85 L HN -0.070 nan 8.230 nan 0.000 0.491 86 V N 7.670 127.558 119.914 -0.044 0.000 2.326 86 V HA 0.614 4.734 4.120 0.000 0.000 0.281 86 V C -0.450 175.593 176.094 -0.084 0.000 1.015 86 V CA -0.118 62.160 62.300 -0.037 0.000 0.823 86 V CB 1.520 33.340 31.823 -0.005 0.000 1.009 86 V HN 0.849 nan 8.190 nan 0.000 0.436 87 V N 4.444 124.285 119.914 -0.122 0.000 2.850 87 V HA 0.768 4.888 4.120 0.000 0.000 0.315 87 V C -0.337 175.607 176.094 -0.250 0.000 1.064 87 V CA -0.981 61.177 62.300 -0.235 0.000 0.979 87 V CB 1.836 33.439 31.823 -0.366 0.000 1.039 87 V HN 0.988 nan 8.190 nan 0.000 0.452 88 R N 2.152 122.458 120.500 -0.324 0.000 2.483 88 R HA 0.554 4.894 4.340 0.000 0.000 0.303 88 R C -1.632 174.487 176.300 -0.301 0.000 0.987 88 R CA -0.545 55.427 56.100 -0.214 0.000 0.881 88 R CB 1.355 31.606 30.300 -0.082 0.000 1.177 88 R HN 0.755 nan 8.270 nan 0.000 0.451 89 F N 2.892 122.845 119.950 0.005 0.000 2.378 89 F HA 0.206 4.733 4.527 0.000 0.000 0.319 89 F C 1.249 177.050 175.800 0.002 0.000 1.155 89 F CA -0.478 57.523 58.000 0.001 0.000 1.157 89 F CB 0.798 39.798 39.000 0.001 0.000 1.252 89 F HN 0.447 nan 8.300 nan 0.000 0.550 90 L N 1.193 122.531 121.223 0.192 0.000 2.575 90 L HA 0.301 4.641 4.340 0.000 0.000 0.228 90 L C -0.584 176.340 176.870 0.090 0.000 1.075 90 L CA 0.533 55.436 54.840 0.105 0.000 0.867 90 L CB -0.325 41.774 42.059 0.066 0.000 1.097 90 L HN 0.823 nan 8.230 nan 0.000 0.485 91 N N -4.204 114.557 118.700 0.102 0.000 2.710 91 N HA 0.373 5.113 4.740 0.000 0.000 0.257 91 N C -2.528 172.991 175.510 0.015 0.000 1.327 91 N CA -1.352 51.727 53.050 0.049 0.000 0.861 91 N CB 0.325 38.834 38.487 0.036 0.000 1.532 91 N HN -0.411 nan 8.380 nan 0.000 0.499 92 P HA -0.205 nan 4.420 nan 0.000 0.218 92 P C 0.660 177.923 177.300 -0.061 0.000 1.152 92 P CA 1.631 64.701 63.100 -0.049 0.000 0.857 92 P CB 0.074 31.752 31.700 -0.036 0.000 0.787 93 S N -0.975 114.707 115.700 -0.030 0.000 2.440 93 S HA -0.098 4.372 4.470 0.000 0.000 0.238 93 S C 0.960 175.537 174.600 -0.039 0.000 1.010 93 S CA 0.766 58.950 58.200 -0.025 0.000 0.972 93 S CB -0.728 62.472 63.200 -0.001 0.000 0.774 93 S HN 0.188 nan 8.310 nan 0.000 0.501 94 L N 2.114 123.303 121.223 -0.058 0.000 2.475 94 L HA 0.252 4.592 4.340 0.000 0.000 0.253 94 L C 0.881 177.541 176.870 -0.350 0.000 1.137 94 L CA -0.379 54.398 54.840 -0.104 0.000 1.058 94 L CB 0.580 42.686 42.059 0.079 0.000 1.382 94 L HN 0.124 nan 8.230 nan 0.000 0.416 95 Q N -0.108 119.546 119.800 -0.244 0.000 2.089 95 Q HA 0.015 4.355 4.340 0.000 0.000 0.195 95 Q C 0.885 176.716 176.000 -0.282 0.000 0.963 95 Q CA 0.830 56.468 55.803 -0.274 0.000 0.834 95 Q CB 0.283 28.928 28.738 -0.155 0.000 0.906 95 Q HN 0.430 nan 8.270 nan 0.000 0.452 96 T N 0.416 114.879 114.554 -0.152 0.000 2.890 96 T HA 0.554 4.904 4.350 0.000 0.000 0.295 96 T C -1.577 173.140 174.700 0.028 0.000 0.993 96 T CA -0.625 61.438 62.100 -0.061 0.000 0.979 96 T CB 0.851 69.702 68.868 -0.028 0.000 0.967 96 T HN -0.093 nan 8.240 nan 0.000 0.441 97 V N 5.087 125.081 119.914 0.132 0.000 2.495 97 V HA 0.499 4.619 4.120 0.000 0.000 0.298 97 V C 0.385 176.560 176.094 0.134 0.000 1.031 97 V CA -0.752 61.654 62.300 0.176 0.000 0.871 97 V CB 2.105 34.122 31.823 0.323 0.000 0.988 97 V HN 0.962 nan 8.190 nan 0.000 0.432 98 T N 6.456 121.070 114.554 0.100 0.000 2.738 98 T HA 0.477 4.827 4.350 0.000 0.000 0.298 98 T C -0.223 174.534 174.700 0.094 0.000 0.962 98 T CA -0.209 61.947 62.100 0.093 0.000 0.972 98 T CB 0.388 69.310 68.868 0.090 0.000 0.928 98 T HN 0.235 nan 8.240 nan 0.000 0.474 99 L N 4.549 125.824 121.223 0.087 0.000 2.397 99 L HA 0.468 4.808 4.340 0.000 0.000 0.271 99 L C -0.194 176.824 176.870 0.246 0.000 1.148 99 L CA 0.180 55.092 54.840 0.120 0.000 0.825 99 L CB 0.502 42.523 42.059 -0.063 0.000 1.117 99 L HN 0.497 nan 8.230 nan 0.000 0.456 100 L N 5.066 126.448 121.223 0.265 0.000 2.362 100 L HA 0.744 5.084 4.340 0.000 0.000 0.271 100 L C -0.852 176.090 176.870 0.119 0.000 1.002 100 L CA -0.657 54.286 54.840 0.172 0.000 0.818 100 L CB 2.060 44.174 42.059 0.091 0.000 1.298 100 L HN 0.459 nan 8.230 nan 0.000 0.420 101 L N 2.948 124.135 121.223 -0.059 0.000 2.565 101 L HA 0.535 4.875 4.340 0.000 0.000 0.261 101 L C -1.635 175.102 176.870 -0.223 0.000 0.932 101 L CA -0.382 54.301 54.840 -0.261 0.000 0.878 101 L CB 2.119 43.676 42.059 -0.837 0.000 1.333 101 L HN 0.677 nan 8.230 nan 0.000 0.409 102 K N 4.238 124.535 120.400 -0.172 0.000 2.541 102 K HA 0.879 5.199 4.320 0.000 0.000 0.250 102 K C -1.793 174.736 176.600 -0.118 0.000 0.950 102 K CA -0.307 55.899 56.287 -0.135 0.000 0.805 102 K CB 2.096 34.539 32.500 -0.094 0.000 1.166 102 K HN 0.712 nan 8.250 nan 0.000 0.430 103 A N 3.688 126.440 122.820 -0.113 0.000 2.486 103 A HA 0.644 4.964 4.320 0.000 0.000 0.300 103 A C -1.443 176.100 177.584 -0.069 0.000 1.048 103 A CA -0.696 51.287 52.037 -0.090 0.000 0.696 103 A CB 1.610 20.549 19.000 -0.102 0.000 1.278 103 A HN 0.754 nan 8.150 nan 0.000 0.405 104 E N -0.088 120.080 120.200 -0.053 0.000 2.393 104 E HA 0.725 5.075 4.350 0.000 0.000 0.265 104 E C 0.509 177.089 176.600 -0.032 0.000 0.941 104 E CA 0.365 56.741 56.400 -0.041 0.000 0.801 104 E CB 1.865 31.544 29.700 -0.036 0.000 1.313 104 E HN 1.918 nan 8.360 nan 0.000 0.435 105 G N 0.802 109.586 108.800 -0.025 0.000 2.645 105 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 105 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 105 G C -2.221 172.668 174.900 -0.017 0.000 1.322 105 G CA -0.677 44.411 45.100 -0.019 0.000 0.898 105 G HN 0.481 nan 8.290 nan 0.000 0.573 106 P HA 0.221 nan 4.420 nan 0.000 0.238 106 P C -0.096 177.196 177.300 -0.013 0.000 1.714 106 P CA 0.809 63.903 63.100 -0.010 0.000 0.908 106 P CB -0.560 31.135 31.700 -0.008 0.000 1.893 107 K N -1.191 119.198 120.400 -0.018 0.000 2.395 107 K HA 0.484 4.804 4.320 0.000 0.000 0.247 107 K C -0.669 175.912 176.600 -0.031 0.000 0.973 107 K CA -0.965 55.305 56.287 -0.028 0.000 0.828 107 K CB 2.154 34.631 32.500 -0.038 0.000 1.272 107 K HN -0.098 nan 8.250 nan 0.000 0.439 108 E N 1.568 121.735 120.200 -0.055 0.000 2.229 108 E HA 0.156 4.506 4.350 0.000 0.000 0.283 108 E C -0.673 175.854 176.600 -0.121 0.000 1.030 108 E CA -0.787 55.555 56.400 -0.097 0.000 0.836 108 E CB 1.825 31.409 29.700 -0.195 0.000 1.068 108 E HN 0.306 nan 8.360 nan 0.000 0.401 109 V N 4.687 124.549 119.914 -0.087 0.000 2.353 109 V HA 0.168 4.288 4.120 0.000 0.000 0.264 109 V C 0.366 176.413 176.094 -0.077 0.000 1.049 109 V CA -0.351 61.900 62.300 -0.082 0.000 0.896 109 V CB 0.205 31.990 31.823 -0.063 0.000 1.025 109 V HN 0.493 nan 8.190 nan 0.000 0.475 110 K N 2.775 123.126 120.400 -0.082 0.000 2.132 110 K HA 0.669 4.989 4.320 0.000 0.000 0.241 110 K C 1.253 177.900 176.600 0.078 0.000 1.000 110 K CA -0.261 56.010 56.287 -0.027 0.000 0.911 110 K CB 1.605 34.075 32.500 -0.050 0.000 1.093 110 K HN 0.564 nan 8.250 nan 0.000 0.460 111 A N 1.301 124.217 122.820 0.160 0.000 2.172 111 A HA -0.130 4.190 4.320 0.000 0.000 0.216 111 A C 1.673 179.441 177.584 0.307 0.000 1.154 111 A CA 1.020 53.250 52.037 0.321 0.000 0.701 111 A CB -0.492 18.608 19.000 0.165 0.000 0.789 111 A HN 0.739 nan 8.150 nan 0.000 0.465 112 R N -0.665 119.926 120.500 0.151 0.000 2.297 112 R HA 0.033 4.373 4.340 0.000 0.000 0.197 112 R C 0.831 177.189 176.300 0.098 0.000 0.943 112 R CA 1.168 57.331 56.100 0.105 0.000 1.038 112 R CB -0.495 29.832 30.300 0.045 0.000 0.957 112 R HN 0.329 nan 8.270 nan 0.000 0.484 113 D N 0.347 120.791 120.400 0.073 0.000 2.355 113 D HA 0.000 4.640 4.640 0.000 0.000 0.218 113 D C -0.456 175.824 176.300 -0.033 0.000 1.004 113 D CA 0.067 54.055 54.000 -0.020 0.000 0.880 113 D CB 0.036 40.772 40.800 -0.107 0.000 0.911 113 D HN 0.051 nan 8.370 nan 0.000 0.528 114 F N 0.876 120.815 119.950 -0.018 0.000 2.484 114 F HA 0.163 4.690 4.527 0.000 0.000 0.360 114 F C 0.523 176.315 175.800 -0.014 0.000 1.101 114 F CA -1.082 56.910 58.000 -0.015 0.000 1.251 114 F CB 0.467 39.458 39.000 -0.015 0.000 1.132 114 F HN -0.101 nan 8.300 nan 0.000 0.570 115 L N 4.570 125.884 121.223 0.153 0.000 2.462 115 L HA 0.391 4.731 4.340 0.000 0.000 0.272 115 L C -2.578 174.347 176.870 0.091 0.000 1.166 115 L CA -1.650 53.243 54.840 0.088 0.000 0.880 115 L CB -0.772 41.321 42.059 0.058 0.000 1.142 115 L HN 0.287 nan 8.230 nan 0.000 0.473 116 P HA 0.100 nan 4.420 nan 0.000 0.264 116 P C -0.736 176.583 177.300 0.031 0.000 1.183 116 P CA 0.024 63.146 63.100 0.037 0.000 0.763 116 P CB 0.673 32.388 31.700 0.025 0.000 0.807 117 V N 2.445 122.370 119.914 0.018 0.000 2.769 117 V HA 0.439 4.559 4.120 0.000 0.000 0.312 117 V C 1.346 177.450 176.094 0.017 0.000 1.058 117 V CA -0.094 62.219 62.300 0.022 0.000 0.952 117 V CB 1.176 33.013 31.823 0.024 0.000 1.019 117 V HN 0.680 nan 8.190 nan 0.000 0.445 118 A N 2.242 125.078 122.820 0.027 0.000 1.859 118 A HA -0.234 4.086 4.320 0.000 0.000 0.218 118 A C 1.366 178.965 177.584 0.025 0.000 1.242 118 A CA 2.717 54.770 52.037 0.027 0.000 0.661 118 A CB -0.700 18.320 19.000 0.033 0.000 0.842 118 A HN 0.930 nan 8.150 nan 0.000 0.455 119 D N -1.738 118.686 120.400 0.040 0.000 2.368 119 D HA 0.341 4.981 4.640 0.000 0.000 0.218 119 D C -0.413 175.903 176.300 0.027 0.000 1.112 119 D CA -0.005 54.021 54.000 0.044 0.000 0.834 119 D CB 0.534 41.377 40.800 0.072 0.000 0.953 119 D HN 0.144 nan 8.370 nan 0.000 0.505 120 V N 0.896 120.800 119.914 -0.017 0.000 2.532 120 V HA 0.325 4.445 4.120 0.000 0.000 0.295 120 V C 0.056 176.072 176.094 -0.129 0.000 1.041 120 V CA -0.815 61.405 62.300 -0.134 0.000 0.926 120 V CB 2.201 33.911 31.823 -0.188 0.000 0.992 120 V HN -0.002 nan 8.190 nan 0.000 0.457 121 E N 3.064 123.159 120.200 -0.175 0.000 2.222 121 E HA 0.540 4.890 4.350 0.000 0.000 0.267 121 E C -1.754 174.758 176.600 -0.146 0.000 0.884 121 E CA -0.843 55.485 56.400 -0.120 0.000 0.764 121 E CB 1.887 31.538 29.700 -0.081 0.000 1.169 121 E HN 0.534 nan 8.360 nan 0.000 0.413 122 I N 5.821 126.328 120.570 -0.104 0.000 2.347 122 I HA 0.097 4.267 4.170 0.000 0.000 0.283 122 I C 0.919 177.001 176.117 -0.059 0.000 1.058 122 I CA -0.190 61.048 61.300 -0.103 0.000 1.202 122 I CB 1.063 39.009 38.000 -0.091 0.000 1.386 122 I HN 0.569 nan 8.210 nan 0.000 0.475 123 M N 1.892 121.459 119.600 -0.055 0.000 2.530 123 M HA 0.312 4.792 4.480 0.000 0.000 0.231 123 M C 0.247 176.539 176.300 -0.013 0.000 1.180 123 M CA 0.525 55.810 55.300 -0.026 0.000 0.985 123 M CB -0.554 32.035 32.600 -0.018 0.000 1.623 123 M HN 0.419 nan 8.290 nan 0.000 0.475 124 N N 1.980 120.669 118.700 -0.019 0.000 2.696 124 N HA 0.310 5.050 4.740 0.000 0.000 0.308 124 N C -2.399 173.117 175.510 0.010 0.000 1.915 124 N CA -1.658 51.391 53.050 -0.002 0.000 0.906 124 N CB 0.810 39.291 38.487 -0.010 0.000 1.284 124 N HN -0.034 nan 8.380 nan 0.000 0.488 125 P HA -0.055 nan 4.420 nan 0.000 0.208 125 P C 0.501 177.820 177.300 0.031 0.000 1.195 125 P CA 1.192 64.306 63.100 0.024 0.000 0.927 125 P CB 0.276 31.985 31.700 0.015 0.000 0.778 126 D N -0.551 119.862 120.400 0.021 0.000 2.403 126 D HA -0.073 4.567 4.640 0.000 0.000 0.227 126 D C 0.766 177.085 176.300 0.033 0.000 0.995 126 D CA 0.280 54.288 54.000 0.014 0.000 0.928 126 D CB -0.606 40.201 40.800 0.012 0.000 0.887 126 D HN 0.096 nan 8.370 nan 0.000 0.529 127 L N 2.769 124.025 121.223 0.054 0.000 2.700 127 L HA -0.070 4.270 4.340 0.000 0.000 0.272 127 L C 0.049 176.996 176.870 0.128 0.000 1.176 127 L CA 0.037 54.928 54.840 0.085 0.000 0.961 127 L CB -0.224 41.880 42.059 0.075 0.000 1.249 127 L HN -0.033 nan 8.230 nan 0.000 0.487 128 H N 6.141 125.232 119.070 0.035 0.000 2.899 128 H HA 0.118 4.674 4.556 0.000 0.000 0.303 128 H C 0.655 176.006 175.328 0.037 0.000 1.042 128 H CA -0.081 55.985 56.048 0.030 0.000 1.479 128 H CB 0.902 30.675 29.762 0.019 0.000 1.493 128 H HN 0.662 nan 8.280 nan 0.000 0.534 129 I N 3.089 123.889 120.570 0.383 0.000 3.039 129 I HA 0.249 4.419 4.170 0.000 0.000 0.270 129 I C 0.886 177.113 176.117 0.184 0.000 1.150 129 I CA 0.642 62.074 61.300 0.220 0.000 1.448 129 I CB -0.667 37.422 38.000 0.148 0.000 1.197 129 I HN 0.566 nan 8.210 nan 0.000 0.450 130 A N 0.393 123.378 122.820 0.275 0.000 2.583 130 A HA 0.563 4.883 4.320 0.000 0.000 0.292 130 A C -0.562 177.175 177.584 0.255 0.000 1.045 130 A CA -0.339 51.795 52.037 0.163 0.000 0.672 130 A CB 0.618 19.654 19.000 0.060 0.000 1.283 130 A HN 0.130 nan 8.150 nan 0.000 0.419 131 T N -0.013 114.638 114.554 0.161 0.000 2.788 131 T HA 0.612 4.962 4.350 0.000 0.000 0.296 131 T C -0.831 173.902 174.700 0.055 0.000 1.009 131 T CA -0.416 61.767 62.100 0.139 0.000 0.949 131 T CB 0.435 69.373 68.868 0.116 0.000 0.946 131 T HN 0.472 nan 8.240 nan 0.000 0.453 132 L N 3.195 124.437 121.223 0.033 0.000 2.257 132 L HA 0.519 4.859 4.340 0.000 0.000 0.290 132 L C 0.626 177.499 176.870 0.006 0.000 1.044 132 L CA -0.369 54.476 54.840 0.008 0.000 0.810 132 L CB 0.989 43.043 42.059 -0.009 0.000 1.193 132 L HN 0.761 nan 8.230 nan 0.000 0.425 133 E N 2.151 122.354 120.200 0.005 0.000 2.766 133 E HA 0.047 4.397 4.350 0.000 0.000 0.261 133 E C -0.276 176.323 176.600 -0.002 0.000 1.427 133 E CA -0.146 56.256 56.400 0.003 0.000 1.085 133 E CB 0.512 30.214 29.700 0.003 0.000 1.074 133 E HN 0.339 nan 8.360 nan 0.000 0.651 134 E N 0.562 120.761 120.200 -0.001 0.000 2.161 134 E HA 0.309 4.659 4.350 0.000 0.000 0.263 134 E C -0.125 176.472 176.600 -0.005 0.000 1.185 134 E CA 0.839 57.237 56.400 -0.004 0.000 0.938 134 E CB -0.466 29.233 29.700 -0.002 0.000 1.023 134 E HN 0.718 nan 8.360 nan 0.000 0.433 135 G N 1.692 110.487 108.800 -0.008 0.000 3.172 135 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 135 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 135 G C 0.006 174.899 174.900 -0.011 0.000 1.009 135 G CA -0.565 44.529 45.100 -0.010 0.000 0.787 135 G HN 0.796 nan 8.290 nan 0.000 0.559 136 G N 2.002 110.793 108.800 -0.016 0.000 2.312 136 G HA2 0.526 4.486 3.960 0.000 0.000 0.279 136 G HA3 0.526 4.486 3.960 0.000 0.000 0.279 136 G C -0.385 174.498 174.900 -0.027 0.000 2.698 136 G CA -0.828 44.262 45.100 -0.018 0.000 0.764 136 G HN 0.701 nan 8.290 nan 0.000 0.465 137 R N 1.837 122.319 120.500 -0.030 0.000 2.216 137 R HA 0.410 4.750 4.340 0.000 0.000 0.332 137 R C -0.668 175.602 176.300 -0.051 0.000 1.056 137 R CA -0.474 55.602 56.100 -0.040 0.000 0.901 137 R CB 1.873 32.151 30.300 -0.037 0.000 1.039 137 R HN 0.447 nan 8.270 nan 0.000 0.456 138 L N 3.740 124.924 121.223 -0.065 0.000 2.406 138 L HA 0.374 4.714 4.340 0.000 0.000 0.270 138 L C -1.359 175.447 176.870 -0.108 0.000 0.982 138 L CA -0.627 54.166 54.840 -0.080 0.000 0.843 138 L CB 1.465 43.481 42.059 -0.071 0.000 1.225 138 L HN 0.509 nan 8.230 nan 0.000 0.412 139 N N 6.278 124.902 118.700 -0.127 0.000 2.249 139 N HA 0.829 5.569 4.740 0.000 0.000 0.296 139 N C -1.168 174.224 175.510 -0.198 0.000 1.051 139 N CA -0.505 52.454 53.050 -0.152 0.000 0.815 139 N CB 1.737 40.141 38.487 -0.138 0.000 1.487 139 N HN 0.675 nan 8.380 nan 0.000 0.475 140 M N -0.154 119.337 119.600 -0.182 0.000 2.833 140 M HA 0.472 4.952 4.480 0.000 0.000 0.270 140 M C -2.008 174.253 176.300 -0.065 0.000 1.209 140 M CA -0.783 54.407 55.300 -0.183 0.000 0.826 140 M CB 2.357 34.890 32.600 -0.112 0.000 1.657 140 M HN 0.436 nan 8.290 nan 0.000 0.492 141 E N 1.586 121.789 120.200 0.005 0.000 2.255 141 E HA 0.573 4.923 4.350 0.000 0.000 0.256 141 E C -0.950 175.749 176.600 0.166 0.000 0.887 141 E CA -1.068 55.403 56.400 0.119 0.000 0.782 141 E CB 2.374 32.158 29.700 0.140 0.000 1.214 141 E HN 0.677 nan 8.360 nan 0.000 0.417 142 V N 0.844 120.873 119.914 0.191 0.000 2.370 142 V HA 0.516 4.636 4.120 0.000 0.000 0.279 142 V C 0.182 176.335 176.094 0.097 0.000 1.029 142 V CA -0.975 61.414 62.300 0.147 0.000 0.870 142 V CB 1.178 33.096 31.823 0.158 0.000 0.984 142 V HN 0.748 nan 8.190 nan 0.000 0.451 143 R N 3.631 124.182 120.500 0.084 0.000 2.531 143 R HA 0.742 5.082 4.340 0.000 0.000 0.273 143 R C -1.161 175.172 176.300 0.055 0.000 1.070 143 R CA -0.301 55.842 56.100 0.071 0.000 1.112 143 R CB 1.516 31.855 30.300 0.065 0.000 1.049 143 R HN 0.735 nan 8.270 nan 0.000 0.508 144 V N 3.040 123.010 119.914 0.093 0.000 2.841 144 V HA 0.394 4.514 4.120 0.000 0.000 0.310 144 V C -1.177 175.043 176.094 0.210 0.000 1.090 144 V CA -0.834 61.556 62.300 0.149 0.000 0.930 144 V CB 2.283 34.217 31.823 0.185 0.000 1.014 144 V HN 0.895 nan 8.190 nan 0.000 0.425 145 D N 1.069 121.603 120.400 0.224 0.000 2.559 145 D HA 0.648 5.288 4.640 0.000 0.000 0.250 145 D C -0.686 175.761 176.300 0.245 0.000 1.135 145 D CA -0.826 53.265 54.000 0.151 0.000 0.955 145 D CB 1.675 42.561 40.800 0.142 0.000 1.442 145 D HN 0.663 nan 8.370 nan 0.000 0.471 146 R N -0.021 120.419 120.500 -0.099 0.000 2.246 146 R HA 0.825 5.165 4.340 0.000 0.000 0.332 146 R C -0.116 175.846 176.300 -0.564 0.000 0.974 146 R CA -0.812 55.160 56.100 -0.214 0.000 0.837 146 R CB 1.369 31.470 30.300 -0.331 0.000 1.145 146 R HN 0.411 nan 8.270 nan 0.000 0.467 147 G N 1.184 109.209 108.800 -1.292 0.000 2.870 147 G HA2 0.592 4.552 3.960 0.000 0.000 0.299 147 G HA3 0.592 4.552 3.960 0.000 0.000 0.299 147 G C -1.196 173.008 174.900 -1.160 0.000 1.324 147 G CA -0.440 43.547 45.100 -1.856 0.000 0.808 147 G HN 0.630 nan 8.290 nan 0.000 0.535 148 V N -2.648 116.857 119.914 -0.681 0.000 2.686 148 V HA 0.906 5.026 4.120 0.000 0.000 0.306 148 V C 0.632 176.804 176.094 0.130 0.000 1.065 148 V CA 0.451 62.672 62.300 -0.131 0.000 0.894 148 V CB 0.685 32.451 31.823 -0.094 0.000 1.004 148 V HN 2.704 nan 8.190 nan 0.000 0.424 149 G N 3.010 111.950 108.800 0.235 0.000 2.499 149 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 149 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 149 G C -1.167 173.964 174.900 0.386 0.000 1.251 149 G CA 0.400 45.658 45.100 0.263 0.000 0.917 149 G HN 2.028 nan 8.290 nan 0.000 0.580 150 Y N -0.052 120.338 120.300 0.149 0.000 2.361 150 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 150 Y C -0.108 175.851 175.900 0.099 0.000 0.965 150 Y CA -0.781 57.374 58.100 0.092 0.000 1.091 150 Y CB 2.079 40.570 38.460 0.051 0.000 1.182 150 Y HN 0.635 nan 8.280 nan 0.000 0.450 151 V N 8.539 128.310 119.914 -0.239 0.000 2.376 151 V HA 0.401 4.521 4.120 0.000 0.000 0.287 151 V C -2.411 173.507 176.094 -0.294 0.000 1.015 151 V CA -2.250 59.975 62.300 -0.124 0.000 0.834 151 V CB 1.423 33.275 31.823 0.049 0.000 1.001 151 V HN 0.692 nan 8.190 nan 0.000 0.428 152 P HA 0.127 nan 4.420 nan 0.000 0.268 152 P C 0.848 178.088 177.300 -0.099 0.000 1.205 152 P CA 0.028 63.036 63.100 -0.154 0.000 0.771 152 P CB 0.924 32.612 31.700 -0.021 0.000 0.858 153 A N 3.257 126.009 122.820 -0.113 0.000 2.093 153 A HA -0.241 4.079 4.320 0.000 0.000 0.222 153 A C 1.873 179.303 177.584 -0.257 0.000 1.162 153 A CA 1.583 53.524 52.037 -0.160 0.000 0.655 153 A CB -0.875 18.067 19.000 -0.098 0.000 0.805 153 A HN 0.633 nan 8.150 nan 0.000 0.461 154 E N -1.229 118.884 120.200 -0.145 0.000 2.474 154 E HA -0.025 4.325 4.350 0.000 0.000 0.194 154 E C 1.575 178.109 176.600 -0.110 0.000 1.041 154 E CA 0.411 56.739 56.400 -0.120 0.000 0.874 154 E CB 0.137 29.805 29.700 -0.052 0.000 0.914 154 E HN 0.481 nan 8.360 nan 0.000 0.498 155 K N -0.259 120.084 120.400 -0.094 0.000 2.099 155 K HA -0.085 4.235 4.320 0.000 0.000 0.203 155 K C 2.003 178.597 176.600 -0.010 0.000 1.047 155 K CA 1.618 57.888 56.287 -0.028 0.000 0.963 155 K CB -0.127 32.386 32.500 0.021 0.000 0.759 155 K HN 0.257 nan 8.250 nan 0.000 0.451 156 H N -2.333 116.726 119.070 -0.017 0.000 2.399 156 H HA 0.271 4.827 4.556 0.000 0.000 0.300 156 H C 0.693 176.015 175.328 -0.009 0.000 1.048 156 H CA 0.662 56.706 56.048 -0.006 0.000 1.370 156 H CB -0.525 29.239 29.762 0.002 0.000 1.428 156 H HN 0.100 nan 8.280 nan 0.000 0.534 157 G N 2.447 110.794 108.800 -0.755 0.000 2.296 157 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 157 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 157 G C -0.403 174.455 174.900 -0.069 0.000 0.887 157 G CA 0.339 45.203 45.100 -0.393 0.000 1.318 157 G HN 0.394 nan 8.290 nan 0.000 0.403 158 I N 2.328 122.956 120.570 0.097 0.000 2.474 158 I HA 0.272 4.442 4.170 0.000 0.000 0.287 158 I C 0.870 177.025 176.117 0.063 0.000 1.048 158 I CA -0.316 61.095 61.300 0.185 0.000 1.383 158 I CB 1.473 39.630 38.000 0.262 0.000 1.412 158 I HN 0.505 nan 8.210 nan 0.000 0.531 159 K N 4.693 125.113 120.400 0.033 0.000 2.961 159 K HA 0.318 4.638 4.320 0.000 0.000 0.187 159 K C -0.339 176.250 176.600 -0.019 0.000 1.110 159 K CA -0.485 55.797 56.287 -0.007 0.000 0.968 159 K CB 0.611 33.099 32.500 -0.019 0.000 1.287 159 K HN 0.275 nan 8.250 nan 0.000 0.578 160 D N 1.550 121.944 120.400 -0.010 0.000 2.081 160 D HA -0.108 4.532 4.640 0.000 0.000 0.194 160 D C 0.056 176.313 176.300 -0.071 0.000 0.986 160 D CA 1.453 55.445 54.000 -0.014 0.000 0.837 160 D CB 0.158 40.971 40.800 0.020 0.000 0.985 160 D HN 0.163 nan 8.370 nan 0.000 0.448 161 R N 0.291 120.699 120.500 -0.153 0.000 2.255 161 R HA 0.234 4.574 4.340 0.000 0.000 0.326 161 R C 0.847 176.984 176.300 -0.273 0.000 0.986 161 R CA -0.382 55.525 56.100 -0.322 0.000 0.847 161 R CB 0.762 30.570 30.300 -0.820 0.000 1.111 161 R HN 0.045 nan 8.270 nan 0.000 0.452 162 I N 2.899 123.351 120.570 -0.198 0.000 2.227 162 I HA -0.375 3.795 4.170 0.000 0.000 0.250 162 I C 0.699 176.729 176.117 -0.145 0.000 1.087 162 I CA 2.071 63.290 61.300 -0.135 0.000 1.352 162 I CB -0.072 37.865 38.000 -0.104 0.000 1.043 162 I HN 0.773 nan 8.210 nan 0.000 0.425 163 N N 0.391 118.957 118.700 -0.224 0.000 2.251 163 N HA 0.368 5.108 4.740 0.000 0.000 0.217 163 N C 0.187 175.595 175.510 -0.171 0.000 1.124 163 N CA 0.269 53.215 53.050 -0.173 0.000 0.843 163 N CB -0.327 38.074 38.487 -0.143 0.000 1.024 163 N HN 0.468 nan 8.380 nan 0.000 0.501 164 A N 0.844 123.541 122.820 -0.205 0.000 2.240 164 A HA 0.687 5.007 4.320 0.000 0.000 0.292 164 A C 0.062 177.633 177.584 -0.022 0.000 1.121 164 A CA -0.682 51.302 52.037 -0.088 0.000 0.851 164 A CB 0.339 19.284 19.000 -0.092 0.000 1.167 164 A HN 0.368 nan 8.150 nan 0.000 0.503 165 I N -2.104 118.477 120.570 0.018 0.000 2.466 165 I HA 0.551 4.721 4.170 0.000 0.000 0.289 165 I C -3.161 172.959 176.117 0.005 0.000 1.026 165 I CA -3.161 58.137 61.300 -0.004 0.000 1.078 165 I CB 0.664 38.650 38.000 -0.023 0.000 1.249 165 I HN 0.132 nan 8.210 nan 0.000 0.429 166 P HA 0.419 nan 4.420 nan 0.000 0.274 166 P C -0.661 176.641 177.300 0.003 0.000 1.231 166 P CA -0.164 62.934 63.100 -0.003 0.000 0.790 166 P CB 1.222 32.810 31.700 -0.187 0.000 0.951 167 V N 1.351 121.319 119.914 0.090 0.000 2.876 167 V HA 0.258 4.378 4.120 0.000 0.000 0.312 167 V C -0.256 175.853 176.094 0.026 0.000 1.085 167 V CA -0.903 61.414 62.300 0.029 0.000 0.945 167 V CB 1.951 33.777 31.823 0.005 0.000 1.017 167 V HN 0.446 nan 8.190 nan 0.000 0.428 168 D N 2.770 123.129 120.400 -0.067 0.000 2.487 168 D HA 0.211 4.851 4.640 0.000 0.000 0.243 168 D C 0.356 176.462 176.300 -0.323 0.000 1.154 168 D CA 0.394 54.265 54.000 -0.215 0.000 0.876 168 D CB 1.379 42.068 40.800 -0.185 0.000 1.161 168 D HN 0.800 nan 8.370 nan 0.000 0.478 169 A N 2.613 125.137 122.820 -0.494 0.000 2.376 169 A HA 0.284 4.604 4.320 0.000 0.000 0.298 169 A C 0.583 177.779 177.584 -0.646 0.000 1.271 169 A CA -0.724 50.902 52.037 -0.685 0.000 0.926 169 A CB -0.044 18.467 19.000 -0.815 0.000 1.141 169 A HN 0.432 nan 8.150 nan 0.000 0.539 170 V N 1.181 120.853 119.914 -0.402 0.000 2.125 170 V HA 0.366 4.486 4.120 0.000 0.000 0.263 170 V C 0.469 176.532 176.094 -0.052 0.000 1.365 170 V CA -0.207 62.062 62.300 -0.052 0.000 1.276 170 V CB -1.459 30.402 31.823 0.063 0.000 1.350 170 V HN 0.618 nan 8.190 nan 0.000 0.487 171 F N 1.604 121.614 119.950 0.100 0.000 2.098 171 F HA 0.091 4.618 4.527 0.000 0.000 0.294 171 F C 2.097 177.945 175.800 0.080 0.000 1.107 171 F CA 1.321 59.365 58.000 0.072 0.000 1.234 171 F CB -0.493 38.535 39.000 0.048 0.000 1.002 171 F HN 0.490 nan 8.300 nan 0.000 0.472 172 S N 1.706 117.578 115.700 0.287 0.000 2.546 172 S HA 0.026 4.496 4.470 0.000 0.000 0.290 172 S C -1.796 172.893 174.600 0.149 0.000 1.262 172 S CA -1.036 57.275 58.200 0.184 0.000 1.083 172 S CB 0.500 63.788 63.200 0.147 0.000 0.859 172 S HN -0.129 nan 8.310 nan 0.000 0.495 173 P HA 0.103 nan 4.420 nan 0.000 0.245 173 P C -0.839 176.527 177.300 0.110 0.000 1.212 173 P CA 0.237 63.404 63.100 0.112 0.000 0.774 173 P CB 0.187 31.948 31.700 0.102 0.000 0.999 174 V N 1.185 121.167 119.914 0.114 0.000 2.398 174 V HA 0.224 4.344 4.120 0.000 0.000 0.286 174 V C 1.338 177.505 176.094 0.121 0.000 1.026 174 V CA -0.605 61.771 62.300 0.126 0.000 0.868 174 V CB 1.903 33.795 31.823 0.114 0.000 0.982 174 V HN -0.014 nan 8.190 nan 0.000 0.443 175 R N 3.949 124.535 120.500 0.144 0.000 2.052 175 R HA 0.174 4.514 4.340 0.000 0.000 0.224 175 R C 0.607 176.956 176.300 0.081 0.000 1.149 175 R CA 0.849 57.004 56.100 0.092 0.000 0.962 175 R CB -0.243 30.097 30.300 0.067 0.000 0.856 175 R HN 0.801 nan 8.270 nan 0.000 0.433 176 R N 0.156 120.766 120.500 0.183 0.000 2.774 176 R HA 0.649 4.989 4.340 0.000 0.000 0.272 176 R C -0.906 175.636 176.300 0.403 0.000 1.000 176 R CA -0.988 55.224 56.100 0.187 0.000 0.906 176 R CB 2.034 32.327 30.300 -0.012 0.000 1.227 176 R HN -0.054 nan 8.270 nan 0.000 0.468 177 V N -2.213 117.883 119.914 0.303 0.000 2.709 177 V HA 0.977 5.097 4.120 0.000 0.000 0.308 177 V C -0.704 175.589 176.094 0.333 0.000 1.062 177 V CA -0.768 61.706 62.300 0.290 0.000 0.901 177 V CB 1.489 33.389 31.823 0.127 0.000 1.003 177 V HN 1.086 nan 8.190 nan 0.000 0.425 178 A N 5.039 128.093 122.820 0.390 0.000 2.398 178 A HA 0.983 5.303 4.320 0.000 0.000 0.301 178 A C -0.996 176.873 177.584 0.475 0.000 1.041 178 A CA -0.622 51.683 52.037 0.447 0.000 0.711 178 A CB 1.538 20.821 19.000 0.472 0.000 1.240 178 A HN 1.902 nan 8.150 nan 0.000 0.420 179 F N 0.162 120.188 119.950 0.127 0.000 2.588 179 F HA 0.821 5.348 4.527 0.000 0.000 0.310 179 F C -0.530 175.324 175.800 0.091 0.000 1.082 179 F CA -0.878 57.186 58.000 0.107 0.000 0.929 179 F CB 1.698 40.757 39.000 0.098 0.000 1.254 179 F HN 0.486 nan 8.300 nan 0.000 0.455 180 Q N 2.405 122.168 119.800 -0.061 0.000 2.372 180 Q HA 0.523 4.863 4.340 0.000 0.000 0.273 180 Q C -1.476 174.468 176.000 -0.094 0.000 1.078 180 Q CA -1.239 54.465 55.803 -0.164 0.000 0.806 180 Q CB 3.543 32.251 28.738 -0.049 0.000 1.332 180 Q HN 0.692 nan 8.270 nan 0.000 0.435 181 V N 2.721 122.559 119.914 -0.126 0.000 2.250 181 V HA 0.197 4.317 4.120 0.000 0.000 0.268 181 V C -0.405 175.673 176.094 -0.026 0.000 1.043 181 V CA -0.352 61.921 62.300 -0.045 0.000 0.814 181 V CB 0.738 32.531 31.823 -0.050 0.000 1.072 181 V HN 0.662 nan 8.190 nan 0.000 0.451 182 E N 1.923 122.120 120.200 -0.005 0.000 2.250 182 E HA 0.441 4.791 4.350 0.000 0.000 0.269 182 E C -1.059 175.547 176.600 0.011 0.000 1.018 182 E CA -0.952 55.448 56.400 -0.001 0.000 0.873 182 E CB 1.280 30.980 29.700 0.001 0.000 1.134 182 E HN 0.428 nan 8.360 nan 0.000 0.403 183 D N 0.732 121.138 120.400 0.009 0.000 2.304 183 D HA 0.225 4.865 4.640 0.000 0.000 0.247 183 D C -0.388 175.920 176.300 0.013 0.000 1.089 183 D CA 0.152 54.160 54.000 0.014 0.000 0.910 183 D CB 1.508 42.315 40.800 0.011 0.000 1.199 183 D HN 0.243 nan 8.370 nan 0.000 0.426 184 T N -0.457 114.107 114.554 0.016 0.000 2.906 184 T HA 0.473 4.823 4.350 0.000 0.000 0.295 184 T C -0.916 173.790 174.700 0.010 0.000 1.075 184 T CA -1.010 61.098 62.100 0.013 0.000 1.005 184 T CB 1.264 70.141 68.868 0.016 0.000 1.136 184 T HN 0.413 nan 8.240 nan 0.000 0.498 185 R N 3.180 123.684 120.500 0.007 0.000 2.368 185 R HA 0.729 5.069 4.340 0.000 0.000 0.302 185 R C -1.544 174.758 176.300 0.003 0.000 1.002 185 R CA -0.695 55.408 56.100 0.005 0.000 0.929 185 R CB 0.827 31.129 30.300 0.003 0.000 1.073 185 R HN 0.559 nan 8.270 nan 0.000 0.464 186 L N 5.387 126.611 121.223 0.002 0.000 2.518 186 L HA 0.313 4.653 4.340 0.000 0.000 0.262 186 L C 0.925 177.795 176.870 -0.001 0.000 0.982 186 L CA 0.112 54.952 54.840 -0.000 0.000 0.873 186 L CB 1.702 43.759 42.059 -0.002 0.000 1.198 186 L HN 1.049 nan 8.230 nan 0.000 0.427 187 G N 2.511 111.310 108.800 -0.001 0.000 3.515 187 G HA2 -0.448 3.512 3.960 0.000 0.000 0.339 187 G HA3 -0.448 3.512 3.960 0.000 0.000 0.339 187 G C 0.914 175.813 174.900 -0.000 0.000 1.554 187 G CA 1.678 46.778 45.100 -0.001 0.000 1.684 187 G HN 0.681 nan 8.290 nan 0.000 1.168 188 Q N 0.485 120.285 119.800 -0.001 0.000 1.942 188 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 188 Q C 1.410 177.411 176.000 0.001 0.000 0.987 188 Q CA 1.658 57.460 55.803 -0.000 0.000 0.844 188 Q CB -0.095 28.642 28.738 -0.002 0.000 0.911 188 Q HN 0.762 nan 8.270 nan 0.000 0.423 189 R N 0.185 120.686 120.500 0.001 0.000 2.393 189 R HA 0.352 4.692 4.340 0.000 0.000 0.310 189 R C 0.166 176.469 176.300 0.005 0.000 0.968 189 R CA -0.224 55.878 56.100 0.003 0.000 0.867 189 R CB 1.051 31.353 30.300 0.004 0.000 1.124 189 R HN -0.141 nan 8.270 nan 0.000 0.450 190 T N 0.045 114.603 114.554 0.006 0.000 3.065 190 T HA -0.072 4.278 4.350 0.000 0.000 0.252 190 T C -0.132 174.574 174.700 0.011 0.000 1.099 190 T CA 0.394 62.498 62.100 0.008 0.000 1.063 190 T CB -0.240 68.632 68.868 0.007 0.000 0.948 190 T HN 0.765 nan 8.240 nan 0.000 0.506 191 D N 2.053 122.461 120.400 0.014 0.000 2.489 191 D HA 0.338 4.978 4.640 0.000 0.000 0.237 191 D C -0.380 175.935 176.300 0.024 0.000 1.212 191 D CA 0.006 54.018 54.000 0.019 0.000 1.058 191 D CB -0.523 40.290 40.800 0.021 0.000 1.098 191 D HN 0.269 nan 8.370 nan 0.000 0.509 192 L N 0.977 122.215 121.223 0.024 0.000 2.371 192 L HA 0.464 4.804 4.340 0.000 0.000 0.262 192 L C -0.448 176.445 176.870 0.038 0.000 1.006 192 L CA -1.239 53.618 54.840 0.028 0.000 0.818 192 L CB 2.148 44.218 42.059 0.017 0.000 1.354 192 L HN 0.059 nan 8.230 nan 0.000 0.415 193 D N 1.400 121.832 120.400 0.053 0.000 2.163 193 D HA 0.406 5.046 4.640 0.000 0.000 0.248 193 D C -0.656 175.681 176.300 0.061 0.000 1.035 193 D CA -0.373 53.667 54.000 0.067 0.000 0.872 193 D CB 1.581 42.447 40.800 0.110 0.000 1.183 193 D HN 0.153 nan 8.370 nan 0.000 0.445 194 K N 2.681 123.117 120.400 0.059 0.000 2.579 194 K HA 0.351 4.671 4.320 0.000 0.000 0.250 194 K C -1.827 174.820 176.600 0.079 0.000 0.952 194 K CA -0.820 55.504 56.287 0.062 0.000 0.857 194 K CB 1.175 33.700 32.500 0.042 0.000 1.123 194 K HN 0.273 nan 8.250 nan 0.000 0.433 195 L N 4.484 125.773 121.223 0.111 0.000 2.265 195 L HA 0.438 4.778 4.340 0.000 0.000 0.289 195 L C -0.779 176.189 176.870 0.164 0.000 1.033 195 L CA 0.138 55.064 54.840 0.144 0.000 0.814 195 L CB 1.223 43.390 42.059 0.179 0.000 1.203 195 L HN 0.686 nan 8.230 nan 0.000 0.423 196 T N 3.580 118.225 114.554 0.151 0.000 2.815 196 T HA 0.577 4.927 4.350 0.000 0.000 0.289 196 T C -0.684 174.136 174.700 0.201 0.000 1.000 196 T CA -0.602 61.589 62.100 0.152 0.000 0.958 196 T CB 0.928 69.843 68.868 0.078 0.000 0.944 196 T HN 0.653 nan 8.240 nan 0.000 0.442 197 L N 4.484 125.863 121.223 0.259 0.000 2.325 197 L HA 0.709 5.049 4.340 0.000 0.000 0.281 197 L C -0.233 176.780 176.870 0.237 0.000 1.004 197 L CA -0.991 54.022 54.840 0.290 0.000 0.823 197 L CB 1.211 43.453 42.059 0.304 0.000 1.236 197 L HN 0.767 nan 8.230 nan 0.000 0.415 198 R N 5.745 126.320 120.500 0.126 0.000 2.346 198 R HA 0.660 5.000 4.340 0.000 0.000 0.311 198 R C -1.211 174.967 176.300 -0.203 0.000 0.983 198 R CA -0.826 55.224 56.100 -0.084 0.000 0.880 198 R CB 1.446 31.667 30.300 -0.132 0.000 1.100 198 R HN 0.437 nan 8.270 nan 0.000 0.453 199 I N 2.162 122.596 120.570 -0.227 0.000 2.569 199 I HA 0.402 4.572 4.170 0.000 0.000 0.296 199 I C -0.387 175.534 176.117 -0.326 0.000 1.028 199 I CA -1.053 60.178 61.300 -0.114 0.000 1.082 199 I CB 1.786 39.891 38.000 0.175 0.000 1.264 199 I HN 0.614 nan 8.210 nan 0.000 0.429 200 W N 4.411 125.743 121.300 0.053 0.000 2.532 200 W HA 0.488 5.148 4.660 -0.000 0.000 0.321 200 W C -0.541 176.000 176.519 0.036 0.000 1.037 200 W CA -0.378 56.963 57.345 -0.006 0.000 1.220 200 W CB 2.364 31.766 29.460 -0.097 0.000 1.361 200 W HN 0.394 nan 8.180 nan 0.000 0.468 201 T N -0.164 114.531 114.554 0.235 0.000 2.908 201 T HA 0.090 4.440 4.350 0.000 0.000 0.290 201 T C 0.869 175.654 174.700 0.142 0.000 1.034 201 T CA -0.626 61.574 62.100 0.167 0.000 1.010 201 T CB 2.156 71.105 68.868 0.134 0.000 1.068 201 T HN 0.408 nan 8.240 nan 0.000 0.481 202 D N 0.050 120.517 120.400 0.110 0.000 2.348 202 D HA 0.106 4.746 4.640 0.000 0.000 0.216 202 D C 1.531 177.875 176.300 0.073 0.000 0.970 202 D CA 1.039 55.090 54.000 0.084 0.000 0.889 202 D CB -0.281 40.561 40.800 0.070 0.000 0.912 202 D HN 0.978 nan 8.370 nan 0.000 0.524 203 G N -0.127 108.719 108.800 0.077 0.000 2.352 203 G HA2 -0.319 3.641 3.960 0.000 0.000 0.204 203 G HA3 -0.319 3.641 3.960 0.000 0.000 0.204 203 G C 1.129 176.061 174.900 0.053 0.000 1.004 203 G CA 0.683 45.821 45.100 0.064 0.000 0.648 203 G HN 0.432 nan 8.290 nan 0.000 0.491 204 S N -0.108 115.623 115.700 0.052 0.000 2.374 204 S HA 0.148 4.618 4.470 0.000 0.000 0.227 204 S C 1.310 175.940 174.600 0.051 0.000 1.037 204 S CA 2.857 61.084 58.200 0.045 0.000 1.024 204 S CB -0.428 62.805 63.200 0.054 0.000 0.861 204 S HN 1.982 nan 8.310 nan 0.000 0.456 205 V N -2.692 117.259 119.914 0.062 0.000 3.160 205 V HA 0.728 4.848 4.120 0.000 0.000 0.310 205 V C -0.111 176.026 176.094 0.072 0.000 1.181 205 V CA -0.759 61.578 62.300 0.060 0.000 1.047 205 V CB 1.236 33.094 31.823 0.058 0.000 1.068 205 V HN 0.059 nan 8.190 nan 0.000 0.441 206 T N 1.460 116.057 114.554 0.072 0.000 2.927 206 T HA 0.534 4.884 4.350 0.000 0.000 0.281 206 T C -1.914 172.856 174.700 0.117 0.000 0.998 206 T CA -1.310 60.846 62.100 0.094 0.000 1.019 206 T CB 1.722 70.644 68.868 0.091 0.000 1.061 206 T HN 0.759 nan 8.240 nan 0.000 0.518 207 P HA -0.060 nan 4.420 nan 0.000 0.215 207 P C 1.523 178.937 177.300 0.189 0.000 1.157 207 P CA 0.498 63.746 63.100 0.246 0.000 0.868 207 P CB 0.088 32.007 31.700 0.365 0.000 0.788 208 L N -0.112 121.242 121.223 0.218 0.000 2.017 208 L HA -0.183 4.157 4.340 0.000 0.000 0.208 208 L C 2.058 178.902 176.870 -0.043 0.000 1.073 208 L CA 2.020 56.867 54.840 0.012 0.000 0.745 208 L CB -1.265 40.875 42.059 0.135 0.000 0.894 208 L HN -0.139 nan 8.230 nan 0.000 0.432 209 E N -0.507 119.703 120.200 0.016 0.000 2.077 209 E HA -0.181 4.169 4.350 0.000 0.000 0.193 209 E C 2.231 178.820 176.600 -0.018 0.000 0.989 209 E CA 1.434 57.834 56.400 0.000 0.000 0.800 209 E CB -0.486 29.227 29.700 0.022 0.000 0.746 209 E HN 0.591 nan 8.360 nan 0.000 0.452 210 A N 0.703 123.522 122.820 -0.001 0.000 1.883 210 A HA -0.200 4.120 4.320 0.000 0.000 0.217 210 A C 2.149 179.704 177.584 -0.048 0.000 1.186 210 A CA 1.372 53.407 52.037 -0.003 0.000 0.624 210 A CB -0.773 18.248 19.000 0.034 0.000 0.822 210 A HN 0.253 nan 8.150 nan 0.000 0.444 211 L N 0.468 121.631 121.223 -0.101 0.000 1.989 211 L HA -0.223 4.117 4.340 0.000 0.000 0.211 211 L C 1.973 178.749 176.870 -0.157 0.000 1.071 211 L CA 2.563 57.301 54.840 -0.171 0.000 0.749 211 L CB -1.114 40.723 42.059 -0.370 0.000 0.890 211 L HN 0.461 nan 8.230 nan 0.000 0.431 212 N N -1.157 117.453 118.700 -0.150 0.000 2.069 212 N HA -0.243 4.497 4.740 0.000 0.000 0.191 212 N C 1.844 177.303 175.510 -0.085 0.000 1.031 212 N CA 1.386 54.363 53.050 -0.122 0.000 0.852 212 N CB -0.213 38.219 38.487 -0.092 0.000 1.018 212 N HN 0.332 nan 8.380 nan 0.000 0.423 213 Q N 0.284 120.048 119.800 -0.060 0.000 2.096 213 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 213 Q C 1.949 177.919 176.000 -0.049 0.000 0.982 213 Q CA 1.674 57.453 55.803 -0.041 0.000 0.850 213 Q CB -0.583 28.141 28.738 -0.023 0.000 0.901 213 Q HN 0.446 nan 8.270 nan 0.000 0.422 214 A N -0.081 122.703 122.820 -0.061 0.000 1.834 214 A HA -0.214 4.106 4.320 0.000 0.000 0.216 214 A C 2.222 179.758 177.584 -0.079 0.000 1.203 214 A CA 2.511 54.506 52.037 -0.069 0.000 0.621 214 A CB -1.556 17.401 19.000 -0.073 0.000 0.841 214 A HN 0.431 nan 8.150 nan 0.000 0.446 215 V N -0.744 119.116 119.914 -0.090 0.000 2.370 215 V HA -0.335 3.785 4.120 0.000 0.000 0.252 215 V C 2.282 178.337 176.094 -0.065 0.000 1.068 215 V CA 3.142 65.390 62.300 -0.087 0.000 1.061 215 V CB -1.171 30.582 31.823 -0.117 0.000 0.656 215 V HN 0.689 nan 8.190 nan 0.000 0.455 216 E N 1.346 121.510 120.200 -0.059 0.000 2.017 216 E HA -0.196 4.154 4.350 0.000 0.000 0.193 216 E C 2.015 178.603 176.600 -0.019 0.000 0.997 216 E CA 2.291 58.668 56.400 -0.038 0.000 0.804 216 E CB -0.716 28.964 29.700 -0.034 0.000 0.757 216 E HN 0.498 nan 8.360 nan 0.000 0.448 217 I N 0.588 121.144 120.570 -0.024 0.000 2.248 217 I HA -0.228 3.942 4.170 0.000 0.000 0.248 217 I C 2.483 178.562 176.117 -0.063 0.000 1.107 217 I CA 1.030 62.323 61.300 -0.012 0.000 1.373 217 I CB -1.038 36.924 38.000 -0.063 0.000 1.055 217 I HN 0.269 nan 8.210 nan 0.000 0.418 218 L N 0.555 121.722 121.223 -0.092 0.000 2.044 218 L HA -0.140 4.200 4.340 0.000 0.000 0.205 218 L C 2.799 179.680 176.870 0.019 0.000 1.075 218 L CA 1.554 56.342 54.840 -0.086 0.000 0.747 218 L CB -0.567 41.453 42.059 -0.065 0.000 0.903 218 L HN 0.065 nan 8.230 nan 0.000 0.435 219 R N -0.275 120.231 120.500 0.009 0.000 2.082 219 R HA -0.255 4.085 4.340 0.000 0.000 0.234 219 R C 2.304 178.608 176.300 0.007 0.000 1.136 219 R CA 2.169 58.276 56.100 0.011 0.000 0.935 219 R CB -0.461 29.830 30.300 -0.016 0.000 0.842 219 R HN 0.512 nan 8.270 nan 0.000 0.430 220 E N -0.811 119.397 120.200 0.015 0.000 2.130 220 E HA -0.255 4.095 4.350 0.000 0.000 0.196 220 E C 1.718 178.249 176.600 -0.115 0.000 0.998 220 E CA 1.711 58.073 56.400 -0.063 0.000 0.806 220 E CB -0.005 29.720 29.700 0.042 0.000 0.738 220 E HN 0.479 nan 8.360 nan 0.000 0.459 221 H N -0.245 118.797 119.070 -0.046 0.000 2.403 221 H HA 0.032 4.588 4.556 0.000 0.000 0.298 221 H C 1.997 177.241 175.328 -0.139 0.000 1.059 221 H CA 0.930 57.011 56.048 0.055 0.000 1.363 221 H CB -0.075 29.711 29.762 0.040 0.000 1.410 221 H HN 0.135 nan 8.280 nan 0.000 0.528 222 L N -0.312 120.955 121.223 0.073 0.000 2.127 222 L HA -0.188 4.152 4.340 0.000 0.000 0.211 222 L C 2.059 178.994 176.870 0.108 0.000 1.089 222 L CA 1.546 56.490 54.840 0.174 0.000 0.757 222 L CB -0.486 41.687 42.059 0.191 0.000 0.899 222 L HN 0.306 nan 8.230 nan 0.000 0.434 223 T N -1.604 112.901 114.554 -0.082 0.000 2.867 223 T HA -0.169 4.181 4.350 0.000 0.000 0.268 223 T C 1.470 176.060 174.700 -0.183 0.000 1.057 223 T CA 0.876 62.891 62.100 -0.140 0.000 1.136 223 T CB -0.278 68.429 68.868 -0.269 0.000 0.874 223 T HN 0.215 nan 8.240 nan 0.000 0.466 224 Y N 0.282 120.438 120.300 -0.242 0.000 2.716 224 Y HA 0.081 4.631 4.550 0.000 0.000 0.302 224 Y C 1.206 176.953 175.900 -0.255 0.000 1.160 224 Y CA -0.181 57.742 58.100 -0.295 0.000 1.362 224 Y CB -1.101 37.109 38.460 -0.416 0.000 0.988 224 Y HN 0.341 nan 8.280 nan 0.000 0.546 225 F N -1.114 118.900 119.950 0.107 0.000 2.731 225 F HA -0.027 4.500 4.527 0.000 0.000 0.304 225 F C 2.114 177.939 175.800 0.041 0.000 1.133 225 F CA 0.119 58.159 58.000 0.067 0.000 1.380 225 F CB -0.163 38.867 39.000 0.050 0.000 1.079 225 F HN 0.039 nan 8.300 nan 0.000 0.550 226 S N -0.201 115.604 115.700 0.176 0.000 2.338 226 S HA -0.114 4.356 4.470 0.000 0.000 0.218 226 S C 0.686 175.337 174.600 0.085 0.000 1.032 226 S CA 0.617 58.880 58.200 0.105 0.000 0.999 226 S CB -0.517 62.713 63.200 0.050 0.000 0.905 226 S HN 0.299 nan 8.310 nan 0.000 0.439 227 N N 3.463 122.209 118.700 0.076 0.000 2.439 227 N HA 0.422 5.162 4.740 0.000 0.000 0.249 227 N C -2.672 172.872 175.510 0.057 0.000 1.003 227 N CA -0.927 52.156 53.050 0.056 0.000 0.942 227 N CB 1.052 39.563 38.487 0.041 0.000 1.115 227 N HN 0.309 nan 8.380 nan 0.000 0.505 228 P HA 0.188 nan 4.420 nan 0.000 0.275 228 P C -0.383 176.935 177.300 0.031 0.000 1.270 228 P CA -0.072 63.053 63.100 0.043 0.000 0.791 228 P CB 0.785 32.506 31.700 0.034 0.000 1.089 229 Q N 0.000 119.815 119.800 0.026 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 229 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481