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 1njr_1_A DATA FIRST_RESID 16 DATA SEQUENCE KXRIILCDTN EVVTNLWQES IPXXXXXXXK YLCIHHGHLQ SLXDSXRKGD DATA SEQUENCE AXXXXHSYAI VSPGNSYGYL GGGFDKALYN YFGGKPFETW FRNQLGGRYH DATA SEQUENCE TVGSATVVDL QRcLEXXXXE cRDGIRYIIH VPTVVAPSAP IFNPQNPLKT DATA SEQUENCE GFEPVFNAXW NALXHSPKDI DGLIIPGLCT GYAGVPPIIS CKSXAFALRL DATA SEQUENCE YXAGDHISKE LKNVLIXYYL QYPFEPFFPE SCKIECQKLG IDIEXLKSFN DATA SEQUENCE VEKDAIELLI PRRI 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.561 176.600 -0.065 0.000 0.988 16 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 16 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 19 I N 6.095 126.695 120.570 0.051 0.000 2.312 19 I HA 0.358 4.528 4.170 0.001 0.000 0.290 19 I C 0.182 176.265 176.117 -0.055 0.000 1.008 19 I CA -0.563 60.727 61.300 -0.016 0.000 1.226 19 I CB 1.221 39.196 38.000 -0.042 0.000 1.371 19 I HN 0.511 nan 8.210 nan 0.000 0.468 20 I N 7.210 127.735 120.570 -0.075 0.000 2.359 20 I HA 0.317 4.487 4.170 0.001 0.000 0.284 20 I C -0.199 175.801 176.117 -0.194 0.000 1.018 20 I CA -0.432 60.807 61.300 -0.102 0.000 1.173 20 I CB 1.066 39.024 38.000 -0.070 0.000 1.326 20 I HN 0.244 nan 8.210 nan 0.000 0.462 21 L N 6.169 127.200 121.223 -0.320 0.000 2.276 21 L HA 0.451 4.792 4.340 0.001 0.000 0.286 21 L C -0.343 176.384 176.870 -0.239 0.000 1.061 21 L CA -0.389 54.073 54.840 -0.630 0.000 0.807 21 L CB 1.436 42.646 42.059 -1.414 0.000 1.177 21 L HN 0.645 nan 8.230 nan 0.000 0.429 22 C N 4.034 123.308 119.300 -0.044 0.000 2.397 22 C HA 0.619 5.080 4.460 0.001 0.000 0.325 22 C C -1.059 174.097 174.990 0.275 0.000 1.201 22 C CA -0.314 58.830 59.018 0.210 0.000 1.377 22 C CB 0.957 28.801 27.740 0.173 0.000 2.038 22 C HN 0.927 nan 8.230 nan 0.000 0.457 23 D N 2.463 123.048 120.400 0.308 0.000 2.736 23 D HA 0.246 4.886 4.640 0.001 0.000 0.223 23 D C 0.744 177.097 176.300 0.088 0.000 1.231 23 D CA -0.005 54.071 54.000 0.126 0.000 0.818 23 D CB 2.574 43.348 40.800 -0.044 0.000 1.587 23 D HN 0.636 nan 8.370 nan 0.000 0.463 24 T N -0.346 114.197 114.554 -0.019 0.000 3.067 24 T HA 0.020 4.370 4.350 0.001 0.000 0.261 24 T C 0.746 175.493 174.700 0.078 0.000 1.110 24 T CA 0.160 62.213 62.100 -0.078 0.000 1.113 24 T CB -0.125 68.532 68.868 -0.351 0.000 0.917 24 T HN 0.337 nan 8.240 nan 0.000 0.499 25 N N 1.914 120.597 118.700 -0.028 0.000 2.415 25 N HA 0.067 4.808 4.740 0.001 0.000 0.246 25 N C 1.315 176.671 175.510 -0.256 0.000 1.078 25 N CA -0.310 52.677 53.050 -0.104 0.000 0.942 25 N CB 0.793 39.178 38.487 -0.171 0.000 1.140 25 N HN 0.500 nan 8.380 nan 0.000 0.501 26 E N 2.195 122.173 120.200 -0.369 0.000 2.267 26 E HA -0.165 4.185 4.350 0.001 0.000 0.197 26 E C 1.215 177.587 176.600 -0.380 0.000 0.998 26 E CA 0.900 56.896 56.400 -0.673 0.000 0.830 26 E CB -0.008 29.337 29.700 -0.591 0.000 0.751 26 E HN 0.365 nan 8.360 nan 0.000 0.491 27 V N 1.450 121.196 119.914 -0.281 0.000 2.343 27 V HA -0.232 3.888 4.120 0.001 0.000 0.247 27 V C 2.445 178.348 176.094 -0.318 0.000 1.051 27 V CA 1.461 63.617 62.300 -0.240 0.000 1.036 27 V CB -0.229 31.477 31.823 -0.195 0.000 0.654 27 V HN 0.196 nan 8.190 nan 0.000 0.451 28 V N 0.935 120.593 119.914 -0.427 0.000 2.270 28 V HA -0.251 3.870 4.120 0.001 0.000 0.245 28 V C 2.857 178.466 176.094 -0.808 0.000 1.043 28 V CA 2.576 64.454 62.300 -0.704 0.000 1.014 28 V CB -1.237 30.075 31.823 -0.852 0.000 0.645 28 V HN 0.822 nan 8.190 nan 0.000 0.447 29 T N -1.474 112.762 114.554 -0.531 0.000 2.759 29 T HA -0.231 4.119 4.350 0.001 0.000 0.269 29 T C 1.762 176.435 174.700 -0.044 0.000 1.042 29 T CA 1.740 63.760 62.100 -0.133 0.000 1.140 29 T CB -0.530 68.299 68.868 -0.066 0.000 0.864 29 T HN 0.399 nan 8.240 nan 0.000 0.455 30 N N 1.510 120.120 118.700 -0.151 0.000 2.120 30 N HA 0.062 4.803 4.740 0.001 0.000 0.188 30 N C 1.969 177.461 175.510 -0.031 0.000 1.024 30 N CA 1.096 54.100 53.050 -0.077 0.000 0.852 30 N CB -0.450 37.972 38.487 -0.108 0.000 1.003 30 N HN 0.408 nan 8.380 nan 0.000 0.424 31 L N -0.470 120.694 121.223 -0.098 0.000 2.083 31 L HA -0.150 4.191 4.340 0.001 0.000 0.209 31 L C 2.397 179.322 176.870 0.092 0.000 1.083 31 L CA 0.858 55.669 54.840 -0.048 0.000 0.752 31 L CB -0.352 41.622 42.059 -0.140 0.000 0.899 31 L HN 0.250 nan 8.230 nan 0.000 0.433 32 W N 0.271 121.567 121.300 -0.008 0.000 2.333 32 W HA -0.186 4.475 4.660 0.001 0.000 0.316 32 W C 2.769 179.299 176.519 0.018 0.000 1.215 32 W CA 0.762 58.113 57.345 0.009 0.000 1.278 32 W CB -0.940 28.518 29.460 -0.003 0.000 1.154 32 W HN 0.243 nan 8.180 nan 0.000 0.486 33 Q N 0.277 120.228 119.800 0.252 0.000 2.112 33 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 33 Q C 1.870 177.939 176.000 0.114 0.000 0.987 33 Q CA 1.826 57.717 55.803 0.147 0.000 0.858 33 Q CB -0.515 28.284 28.738 0.102 0.000 0.905 33 Q HN 0.521 nan 8.270 nan 0.000 0.420 34 E N -0.563 119.700 120.200 0.105 0.000 2.208 34 E HA -0.038 4.313 4.350 0.001 0.000 0.193 34 E C 1.822 178.485 176.600 0.104 0.000 0.988 34 E CA 0.876 57.328 56.400 0.085 0.000 0.828 34 E CB 0.189 29.927 29.700 0.063 0.000 0.763 34 E HN 0.140 nan 8.360 nan 0.000 0.478 35 S N 0.425 116.210 115.700 0.141 0.000 2.483 35 S HA 0.076 4.546 4.470 0.001 0.000 0.221 35 S C 0.649 175.336 174.600 0.145 0.000 1.030 35 S CA -0.343 57.951 58.200 0.156 0.000 0.925 35 S CB 0.296 63.617 63.200 0.202 0.000 0.795 35 S HN 0.080 nan 8.310 nan 0.000 0.511 36 I N 4.025 124.675 120.570 0.133 0.000 2.337 36 I HA 0.316 4.487 4.170 0.001 0.000 0.291 36 I C -2.305 173.855 176.117 0.072 0.000 1.046 36 I CA -2.617 58.739 61.300 0.093 0.000 1.324 36 I CB 0.134 38.172 38.000 0.063 0.000 1.409 36 I HN -0.036 nan 8.210 nan 0.000 0.494 46 Y N 0.364 120.679 120.300 0.025 0.000 2.483 46 Y HA 0.160 4.711 4.550 0.001 0.000 0.291 46 Y C 0.841 176.753 175.900 0.021 0.000 1.143 46 Y CA 0.795 58.910 58.100 0.025 0.000 1.289 46 Y CB 0.005 38.476 38.460 0.017 0.000 0.983 46 Y HN 0.306 nan 8.280 nan 0.000 0.556 47 L N -0.930 120.387 121.223 0.157 0.000 2.455 47 L HA 0.569 4.910 4.340 0.001 0.000 0.264 47 L C -1.557 175.336 176.870 0.038 0.000 0.968 47 L CA -0.780 54.100 54.840 0.066 0.000 0.827 47 L CB 1.980 44.065 42.059 0.043 0.000 1.317 47 L HN -0.055 nan 8.230 nan 0.000 0.407 48 C N 5.662 124.961 119.300 -0.001 0.000 2.547 48 C HA 0.728 5.189 4.460 0.001 0.000 0.313 48 C C -0.801 174.180 174.990 -0.015 0.000 1.191 48 C CA -0.676 58.348 59.018 0.009 0.000 1.474 48 C CB 0.761 28.507 27.740 0.009 0.000 2.081 48 C HN 0.759 nan 8.230 nan 0.000 0.476 49 I N 4.830 125.426 120.570 0.043 0.000 2.418 49 I HA 0.347 4.518 4.170 0.001 0.000 0.287 49 I C -0.794 175.431 176.117 0.178 0.000 1.008 49 I CA -0.186 61.165 61.300 0.085 0.000 1.104 49 I CB 1.430 39.510 38.000 0.133 0.000 1.264 49 I HN 0.759 nan 8.210 nan 0.000 0.438 50 H N 5.446 124.578 119.070 0.104 0.000 2.547 50 H HA 0.331 4.888 4.556 0.001 0.000 0.342 50 H C -1.129 174.322 175.328 0.206 0.000 1.048 50 H CA -0.419 55.700 56.048 0.118 0.000 1.204 50 H CB 1.104 30.900 29.762 0.056 0.000 1.493 50 H HN 0.579 nan 8.280 nan 0.000 0.511 51 H N 4.650 123.447 119.070 -0.457 0.000 2.594 51 H HA 0.540 5.096 4.556 0.001 0.000 0.304 51 H C -0.102 174.910 175.328 -0.526 0.000 1.068 51 H CA 0.162 56.013 56.048 -0.328 0.000 1.308 51 H CB 0.118 29.772 29.762 -0.179 0.000 1.409 51 H HN 1.017 nan 8.280 nan 0.000 0.460 52 G N 3.545 112.148 108.800 -0.329 0.000 2.362 52 G HA2 -0.079 3.882 3.960 0.001 0.000 0.288 52 G HA3 -0.079 3.882 3.960 0.001 0.000 0.288 52 G C -1.765 173.125 174.900 -0.017 0.000 1.305 52 G CA -1.040 43.912 45.100 -0.246 0.000 0.910 52 G HN 0.675 nan 8.290 nan 0.000 0.518 53 H N -0.788 118.325 119.070 0.072 0.000 2.544 53 H HA 0.509 5.065 4.556 0.001 0.000 0.365 53 H C 1.657 177.052 175.328 0.112 0.000 1.268 53 H CA 0.056 56.163 56.048 0.098 0.000 1.400 53 H CB 1.056 30.836 29.762 0.030 0.000 1.538 53 H HN 0.493 nan 8.280 nan 0.000 0.597 54 L N 0.801 122.121 121.223 0.160 0.000 2.042 54 L HA -0.209 4.131 4.340 0.001 0.000 0.210 54 L C 2.169 178.929 176.870 -0.183 0.000 1.076 54 L CA 1.720 56.535 54.840 -0.042 0.000 0.749 54 L CB -0.663 41.230 42.059 -0.277 0.000 0.893 54 L HN 0.650 nan 8.230 nan 0.000 0.432 55 Q N -0.730 118.993 119.800 -0.129 0.000 2.096 55 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 55 Q C 2.517 178.470 176.000 -0.079 0.000 0.982 55 Q CA 2.134 57.860 55.803 -0.127 0.000 0.850 55 Q CB -0.631 28.081 28.738 -0.044 0.000 0.901 55 Q HN 0.619 nan 8.270 nan 0.000 0.422 56 S N -0.951 114.763 115.700 0.022 0.000 2.383 56 S HA -0.099 4.371 4.470 0.001 0.000 0.229 56 S C 0.932 175.459 174.600 -0.121 0.000 1.030 56 S CA 0.565 58.814 58.200 0.081 0.000 1.002 56 S CB -0.407 62.981 63.200 0.314 0.000 0.829 56 S HN 0.389 nan 8.310 nan 0.000 0.467 63 K N -0.000 120.369 120.400 -0.051 0.000 2.515 63 K HA 0.098 4.418 4.320 0.001 0.000 0.196 63 K C 0.997 177.573 176.600 -0.039 0.000 1.038 63 K CA 1.562 57.827 56.287 -0.037 0.000 0.967 63 K CB 0.453 32.936 32.500 -0.029 0.000 0.780 63 K HN 0.271 nan 8.250 nan 0.000 0.483 64 G N 0.541 109.305 108.800 -0.060 0.000 3.146 64 G HA2 -0.046 3.914 3.960 0.001 0.000 0.238 64 G HA3 -0.046 3.914 3.960 0.001 0.000 0.238 64 G C -0.056 174.775 174.900 -0.116 0.000 1.022 64 G CA -0.258 44.801 45.100 -0.068 0.000 0.880 64 G HN 0.210 nan 8.290 nan 0.000 0.533 65 D N 1.204 121.529 120.400 -0.124 0.000 2.344 65 D HA 0.491 5.131 4.640 0.001 0.000 0.242 65 D C 1.396 177.669 176.300 -0.045 0.000 1.159 65 D CA 0.145 54.049 54.000 -0.159 0.000 0.859 65 D CB 0.201 40.946 40.800 -0.092 0.000 0.925 65 D HN 0.364 nan 8.370 nan 0.000 0.510 72 S N 2.012 117.489 115.700 -0.371 0.000 2.502 72 S HA 0.744 5.215 4.470 0.001 0.000 0.304 72 S C -1.614 172.725 174.600 -0.436 0.000 1.097 72 S CA -0.483 57.563 58.200 -0.257 0.000 1.045 72 S CB 0.413 63.550 63.200 -0.104 0.000 1.019 72 S HN 0.446 nan 8.310 nan 0.000 0.481 73 Y N 1.196 121.571 120.300 0.124 0.000 2.576 73 Y HA 0.746 5.296 4.550 0.001 0.000 0.346 73 Y C 0.208 176.231 175.900 0.204 0.000 1.018 73 Y CA -0.989 57.196 58.100 0.143 0.000 1.050 73 Y CB 2.102 40.628 38.460 0.110 0.000 1.280 73 Y HN 0.800 nan 8.280 nan 0.000 0.474 74 A N 2.320 125.366 122.820 0.377 0.000 2.365 74 A HA 0.814 5.134 4.320 0.001 0.000 0.318 74 A C -1.566 176.176 177.584 0.264 0.000 1.091 74 A CA -0.742 51.496 52.037 0.334 0.000 0.763 74 A CB 1.137 20.285 19.000 0.247 0.000 1.248 74 A HN 0.778 nan 8.150 nan 0.000 0.442 75 I N 2.121 122.848 120.570 0.263 0.000 2.545 75 I HA 0.538 4.709 4.170 0.001 0.000 0.292 75 I C -1.085 175.183 176.117 0.252 0.000 1.040 75 I CA -0.911 60.544 61.300 0.259 0.000 1.068 75 I CB 1.986 40.168 38.000 0.303 0.000 1.251 75 I HN 0.388 nan 8.210 nan 0.000 0.424 76 V N 5.923 125.976 119.914 0.231 0.000 2.461 76 V HA 0.254 4.374 4.120 0.001 0.000 0.275 76 V C 0.262 176.541 176.094 0.308 0.000 1.047 76 V CA -0.176 62.239 62.300 0.192 0.000 0.955 76 V CB 1.217 33.084 31.823 0.073 0.000 0.988 76 V HN 0.730 nan 8.190 nan 0.000 0.471 77 S N 6.956 122.826 115.700 0.282 0.000 2.577 77 S HA 0.442 4.912 4.470 0.001 0.000 0.294 77 S C -2.162 172.586 174.600 0.247 0.000 1.161 77 S CA -1.318 57.083 58.200 0.336 0.000 1.143 77 S CB 1.054 64.463 63.200 0.348 0.000 0.991 77 S HN 0.677 nan 8.310 nan 0.000 0.475 78 P HA 0.294 nan 4.420 nan 0.000 0.208 78 P C 0.698 178.080 177.300 0.137 0.000 1.837 78 P CA -0.229 62.934 63.100 0.104 0.000 0.953 78 P CB 0.293 32.043 31.700 0.083 0.000 1.870 79 G N 2.649 111.559 108.800 0.185 0.000 3.229 79 G HA2 0.140 4.101 3.960 0.001 0.000 0.165 79 G HA3 0.140 4.101 3.960 0.001 0.000 0.165 79 G C 0.050 175.069 174.900 0.198 0.000 1.753 79 G CA -0.293 44.952 45.100 0.241 0.000 1.054 79 G HN 0.460 nan 8.290 nan 0.000 0.544 80 N N -1.988 116.883 118.700 0.285 0.000 2.525 80 N HA 0.383 5.124 4.740 0.001 0.000 0.288 80 N C 0.502 176.130 175.510 0.196 0.000 1.242 80 N CA -0.253 52.940 53.050 0.238 0.000 0.905 80 N CB 1.705 40.388 38.487 0.327 0.000 1.258 80 N HN 0.102 nan 8.380 nan 0.000 0.551 81 S N -1.272 114.434 115.700 0.010 0.000 2.500 81 S HA -0.064 4.406 4.470 0.001 0.000 0.239 81 S C 0.184 174.617 174.600 -0.279 0.000 0.989 81 S CA 0.809 58.860 58.200 -0.249 0.000 0.951 81 S CB -0.630 62.255 63.200 -0.526 0.000 0.759 81 S HN 0.552 nan 8.310 nan 0.000 0.523 82 Y N -0.210 120.263 120.300 0.288 0.000 2.444 82 Y HA 0.379 4.930 4.550 0.002 0.000 0.249 82 Y C 1.808 177.689 175.900 -0.031 0.000 1.134 82 Y CA -0.182 58.029 58.100 0.185 0.000 1.261 82 Y CB -0.010 38.635 38.460 0.308 0.000 1.143 82 Y HN 0.231 nan 8.280 nan 0.000 0.523 83 G N -0.768 108.131 108.800 0.164 0.000 2.157 83 G HA2 -0.325 3.636 3.960 0.001 0.000 0.248 83 G HA3 -0.325 3.636 3.960 0.001 0.000 0.248 83 G C -0.202 174.812 174.900 0.190 0.000 0.979 83 G CA -0.370 44.725 45.100 -0.008 0.000 0.650 83 G HN 0.283 nan 8.290 nan 0.000 0.529 84 Y N -0.241 120.230 120.300 0.285 0.000 2.497 84 Y HA 0.477 5.027 4.550 0.001 0.000 0.334 84 Y C 1.346 177.400 175.900 0.256 0.000 1.199 84 Y CA 0.006 58.257 58.100 0.250 0.000 1.425 84 Y CB 0.632 39.211 38.460 0.198 0.000 1.291 84 Y HN 0.109 nan 8.280 nan 0.000 0.562 85 L N 4.198 125.661 121.223 0.400 0.000 2.371 85 L HA 0.567 4.907 4.340 0.001 0.000 0.262 85 L C 0.464 177.417 176.870 0.138 0.000 1.054 85 L CA -0.263 54.757 54.840 0.300 0.000 0.924 85 L CB 0.046 42.325 42.059 0.367 0.000 1.295 85 L HN 0.786 nan 8.230 nan 0.000 0.441 86 G N -0.294 108.591 108.800 0.142 0.000 2.725 86 G HA2 0.750 4.711 3.960 0.001 0.000 0.288 86 G HA3 0.750 4.711 3.960 0.001 0.000 0.288 86 G C -0.066 174.932 174.900 0.165 0.000 1.399 86 G CA 0.008 45.143 45.100 0.059 0.000 0.859 86 G HN 0.658 nan 8.290 nan 0.000 0.479 87 G N -0.917 107.999 108.800 0.193 0.000 2.848 87 G HA2 0.275 4.236 3.960 0.001 0.000 0.246 87 G HA3 0.275 4.236 3.960 0.001 0.000 0.246 87 G C 1.008 175.994 174.900 0.143 0.000 1.374 87 G CA 0.917 46.210 45.100 0.322 0.000 0.982 87 G HN 1.921 nan 8.290 nan 0.000 0.563 88 G N -1.220 107.644 108.800 0.107 0.000 2.766 88 G HA2 0.444 4.404 3.960 0.001 0.000 0.206 88 G HA3 0.444 4.404 3.960 0.001 0.000 0.206 88 G C 1.372 176.375 174.900 0.172 0.000 2.072 88 G CA 1.086 46.238 45.100 0.087 0.000 0.798 88 G HN 0.860 nan 8.290 nan 0.000 0.703 89 F N 1.986 121.968 119.950 0.053 0.000 2.120 89 F HA -0.088 4.439 4.527 0.001 0.000 0.300 89 F C 2.309 178.180 175.800 0.118 0.000 1.095 89 F CA 2.112 60.158 58.000 0.077 0.000 1.249 89 F CB -0.086 38.960 39.000 0.077 0.000 0.995 89 F HN 0.123 nan 8.300 nan 0.000 0.480 90 D N 0.014 120.523 120.400 0.181 0.000 2.144 90 D HA -0.183 4.458 4.640 0.001 0.000 0.199 90 D C 2.161 178.526 176.300 0.108 0.000 0.984 90 D CA 1.117 55.191 54.000 0.124 0.000 0.834 90 D CB -0.315 40.616 40.800 0.219 0.000 0.955 90 D HN 0.159 nan 8.370 nan 0.000 0.465 91 K N 1.062 121.523 120.400 0.102 0.000 2.147 91 K HA -0.029 4.292 4.320 0.001 0.000 0.205 91 K C 1.753 178.428 176.600 0.124 0.000 1.049 91 K CA 1.197 57.540 56.287 0.094 0.000 0.936 91 K CB -0.369 32.167 32.500 0.059 0.000 0.722 91 K HN 0.030 nan 8.250 nan 0.000 0.446 92 A N 0.014 122.846 122.820 0.019 0.000 1.898 92 A HA -0.070 4.251 4.320 0.001 0.000 0.216 92 A C 1.938 179.475 177.584 -0.078 0.000 1.181 92 A CA 1.288 53.296 52.037 -0.049 0.000 0.620 92 A CB -0.520 18.381 19.000 -0.166 0.000 0.819 92 A HN 0.245 nan 8.150 nan 0.000 0.442 93 L N -1.833 119.318 121.223 -0.118 0.000 2.056 93 L HA -0.131 4.210 4.340 0.001 0.000 0.207 93 L C 2.375 179.373 176.870 0.214 0.000 1.078 93 L CA 1.904 56.770 54.840 0.044 0.000 0.749 93 L CB -1.211 40.909 42.059 0.101 0.000 0.901 93 L HN 0.591 nan 8.230 nan 0.000 0.433 94 Y N 0.774 121.138 120.300 0.107 0.000 2.081 94 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 94 Y C 2.497 178.448 175.900 0.086 0.000 1.163 94 Y CA 1.999 60.201 58.100 0.171 0.000 1.135 94 Y CB -0.226 38.328 38.460 0.158 0.000 0.970 94 Y HN 0.269 nan 8.280 nan 0.000 0.498 95 N N -0.857 117.988 118.700 0.243 0.000 2.188 95 N HA -0.217 4.523 4.740 0.001 0.000 0.184 95 N C 1.747 177.208 175.510 -0.082 0.000 1.018 95 N CA 1.548 54.646 53.050 0.080 0.000 0.858 95 N CB -0.931 37.628 38.487 0.120 0.000 0.989 95 N HN 0.496 nan 8.380 nan 0.000 0.426 96 Y N 0.377 120.507 120.300 -0.282 0.000 2.224 96 Y HA -0.102 4.448 4.550 0.001 0.000 0.289 96 Y C 1.418 176.892 175.900 -0.710 0.000 1.146 96 Y CA 1.387 59.176 58.100 -0.518 0.000 1.182 96 Y CB -0.304 37.733 38.460 -0.704 0.000 0.983 96 Y HN -0.096 nan 8.280 nan 0.000 0.524 97 F N -0.971 118.676 119.950 -0.504 0.000 2.776 97 F HA 0.304 4.831 4.527 0.001 0.000 0.300 97 F C 1.798 177.203 175.800 -0.659 0.000 1.116 97 F CA 0.831 58.310 58.000 -0.868 0.000 1.375 97 F CB 0.479 38.383 39.000 -1.827 0.000 1.109 97 F HN 0.107 nan 8.300 nan 0.000 0.585 98 G N -1.034 107.584 108.800 -0.303 0.000 2.321 98 G HA2 0.233 4.193 3.960 0.001 0.000 0.174 98 G HA3 0.233 4.193 3.960 0.001 0.000 0.174 98 G C 0.727 175.512 174.900 -0.192 0.000 1.008 98 G CA -0.227 44.763 45.100 -0.182 0.000 0.739 98 G HN 0.839 nan 8.290 nan 0.000 0.502 99 G N 0.583 109.131 108.800 -0.419 0.000 2.539 99 G HA2 -0.088 3.872 3.960 0.001 0.000 0.256 99 G HA3 -0.088 3.872 3.960 0.001 0.000 0.256 99 G C 0.923 175.422 174.900 -0.669 0.000 1.233 99 G CA 1.051 45.606 45.100 -0.908 0.000 0.936 99 G HN 1.368 nan 8.290 nan 0.000 0.571 100 K N 1.423 121.653 120.400 -0.285 0.000 2.052 100 K HA -0.087 4.234 4.320 0.001 0.000 0.215 100 K C 0.241 176.894 176.600 0.088 0.000 1.053 100 K CA 2.992 59.332 56.287 0.088 0.000 0.934 100 K CB -1.390 31.212 32.500 0.170 0.000 0.717 100 K HN 0.345 nan 8.250 nan 0.000 0.450 101 P HA -0.118 nan 4.420 nan 0.000 0.216 101 P C 1.158 178.546 177.300 0.146 0.000 1.150 101 P CA 1.071 64.226 63.100 0.091 0.000 0.837 101 P CB -0.118 31.616 31.700 0.057 0.000 0.786 102 F N 0.786 120.740 119.950 0.006 0.000 2.163 102 F HA -0.099 4.429 4.527 0.001 0.000 0.297 102 F C 2.217 178.151 175.800 0.225 0.000 1.094 102 F CA 1.367 59.414 58.000 0.078 0.000 1.290 102 F CB -0.550 38.440 39.000 -0.017 0.000 1.017 102 F HN -0.118 nan 8.300 nan 0.000 0.483 103 E N -0.523 119.715 120.200 0.063 0.000 2.110 103 E HA -0.197 4.153 4.350 0.001 0.000 0.193 103 E C 1.958 178.597 176.600 0.065 0.000 0.988 103 E CA 1.817 58.280 56.400 0.105 0.000 0.804 103 E CB -0.160 29.753 29.700 0.354 0.000 0.745 103 E HN 0.415 nan 8.360 nan 0.000 0.458 104 T N 0.020 114.624 114.554 0.084 0.000 2.746 104 T HA -0.185 4.166 4.350 0.001 0.000 0.267 104 T C 1.065 175.776 174.700 0.020 0.000 1.039 104 T CA 1.354 63.485 62.100 0.052 0.000 1.142 104 T CB -0.486 68.433 68.868 0.084 0.000 0.866 104 T HN 0.461 nan 8.240 nan 0.000 0.444 105 W N 1.036 122.254 121.300 -0.136 0.000 2.381 105 W HA -0.066 4.594 4.660 0.000 0.000 0.301 105 W C 1.816 178.211 176.519 -0.207 0.000 1.205 105 W CA 0.516 57.769 57.345 -0.153 0.000 1.285 105 W CB -0.551 28.826 29.460 -0.139 0.000 1.133 105 W HN 0.192 nan 8.180 nan 0.000 0.521 106 F N 1.659 121.386 119.950 -0.371 0.000 2.075 106 F HA -0.148 4.379 4.527 0.000 0.000 0.297 106 F C 2.442 177.943 175.800 -0.498 0.000 1.113 106 F CA 2.393 60.057 58.000 -0.558 0.000 1.218 106 F CB -0.792 37.856 39.000 -0.586 0.000 0.984 106 F HN -0.248 nan 8.300 nan 0.000 0.472 107 R N 0.101 120.383 120.500 -0.365 0.000 2.105 107 R HA -0.170 4.170 4.340 0.001 0.000 0.239 107 R C 1.880 177.933 176.300 -0.411 0.000 1.135 107 R CA 1.384 57.227 56.100 -0.428 0.000 0.967 107 R CB -0.646 29.480 30.300 -0.291 0.000 0.861 107 R HN 0.361 nan 8.270 nan 0.000 0.442 108 N N 0.501 118.971 118.700 -0.385 0.000 2.244 108 N HA -0.120 4.620 4.740 0.001 0.000 0.183 108 N C 1.693 176.935 175.510 -0.447 0.000 1.016 108 N CA 0.915 53.756 53.050 -0.348 0.000 0.866 108 N CB -0.031 38.278 38.487 -0.296 0.000 0.980 108 N HN 0.235 nan 8.380 nan 0.000 0.430 109 Q N 0.468 119.860 119.800 -0.681 0.000 2.224 109 Q HA 0.069 4.409 4.340 0.001 0.000 0.203 109 Q C 1.680 177.381 176.000 -0.498 0.000 0.970 109 Q CA 0.476 55.874 55.803 -0.675 0.000 0.865 109 Q CB -0.016 28.143 28.738 -0.966 0.000 0.922 109 Q HN 0.440 nan 8.270 nan 0.000 0.445 110 L N -0.701 120.197 121.223 -0.542 0.000 2.612 110 L HA 0.136 4.477 4.340 0.001 0.000 0.230 110 L C 1.091 177.907 176.870 -0.090 0.000 1.140 110 L CA 0.428 55.035 54.840 -0.388 0.000 0.896 110 L CB -0.169 41.519 42.059 -0.618 0.000 1.065 110 L HN 0.302 nan 8.230 nan 0.000 0.447 111 G N -0.244 108.457 108.800 -0.165 0.000 2.179 111 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 111 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 111 G C 0.977 175.826 174.900 -0.084 0.000 0.977 111 G CA 0.151 45.191 45.100 -0.101 0.000 0.641 111 G HN 0.626 nan 8.290 nan 0.000 0.533 112 G N -0.472 108.265 108.800 -0.105 0.000 2.233 112 G HA2 -0.137 3.823 3.960 0.001 0.000 0.270 112 G HA3 -0.137 3.823 3.960 0.001 0.000 0.270 112 G C 0.418 175.324 174.900 0.009 0.000 1.011 112 G CA 1.858 46.916 45.100 -0.070 0.000 0.762 112 G HN 1.868 nan 8.290 nan 0.000 0.511 113 R N -1.932 118.583 120.500 0.025 0.000 2.939 113 R HA 0.707 5.047 4.340 0.001 0.000 0.254 113 R C 0.059 176.421 176.300 0.104 0.000 1.123 113 R CA -1.250 54.886 56.100 0.059 0.000 1.020 113 R CB 0.969 31.244 30.300 -0.042 0.000 1.206 113 R HN 0.329 nan 8.270 nan 0.000 0.491 114 Y N 1.763 122.061 120.300 -0.003 0.000 2.544 114 Y HA 0.128 4.679 4.550 0.001 0.000 0.330 114 Y C -0.788 174.954 175.900 -0.263 0.000 1.136 114 Y CA 0.391 58.424 58.100 -0.112 0.000 1.417 114 Y CB 0.399 38.849 38.460 -0.017 0.000 1.229 114 Y HN 0.429 nan 8.280 nan 0.000 0.532 115 H N 4.729 123.404 119.070 -0.659 0.000 2.511 115 H HA 0.194 4.750 4.556 0.001 0.000 0.328 115 H C 0.024 174.856 175.328 -0.828 0.000 1.044 115 H CA -0.317 55.406 56.048 -0.542 0.000 1.212 115 H CB 1.316 30.936 29.762 -0.236 0.000 1.428 115 H HN 0.768 nan 8.280 nan 0.000 0.483 116 T N 0.101 114.305 114.554 -0.585 0.000 2.926 116 T HA 0.153 4.504 4.350 0.001 0.000 0.307 116 T C 0.805 175.373 174.700 -0.220 0.000 1.059 116 T CA -0.799 61.038 62.100 -0.440 0.000 1.122 116 T CB 0.702 69.463 68.868 -0.178 0.000 0.972 116 T HN 0.162 nan 8.240 nan 0.000 0.545 117 V N 3.345 123.177 119.914 -0.136 0.000 2.673 117 V HA 0.446 4.567 4.120 0.001 0.000 0.303 117 V C 1.731 177.802 176.094 -0.038 0.000 1.046 117 V CA 1.387 63.647 62.300 -0.068 0.000 1.126 117 V CB 0.103 31.925 31.823 -0.001 0.000 0.934 117 V HN 1.438 nan 8.190 nan 0.000 0.487 118 G N 3.502 112.281 108.800 -0.034 0.000 2.195 118 G HA2 -0.198 3.763 3.960 0.001 0.000 0.224 118 G HA3 -0.198 3.763 3.960 0.001 0.000 0.224 118 G C 0.258 175.143 174.900 -0.025 0.000 0.990 118 G CA 0.210 45.310 45.100 -0.000 0.000 0.639 118 G HN 1.245 nan 8.290 nan 0.000 0.514 119 S N -0.408 115.245 115.700 -0.078 0.000 2.745 119 S HA 0.961 5.432 4.470 0.001 0.000 0.292 119 S C -0.085 174.391 174.600 -0.207 0.000 1.133 119 S CA 0.437 58.577 58.200 -0.099 0.000 0.998 119 S CB 2.572 65.739 63.200 -0.056 0.000 1.087 119 S HN 2.046 nan 8.310 nan 0.000 0.551 120 A N 0.644 123.281 122.820 -0.305 0.000 2.517 120 A HA 0.726 5.047 4.320 0.001 0.000 0.297 120 A C -0.717 176.658 177.584 -0.349 0.000 1.050 120 A CA -0.731 51.037 52.037 -0.448 0.000 0.694 120 A CB 1.507 19.991 19.000 -0.859 0.000 1.277 120 A HN 0.814 nan 8.150 nan 0.000 0.400 121 T N 1.479 115.901 114.554 -0.219 0.000 2.879 121 T HA 0.514 4.864 4.350 0.001 0.000 0.290 121 T C -0.684 173.983 174.700 -0.056 0.000 0.993 121 T CA -0.391 61.628 62.100 -0.134 0.000 0.975 121 T CB 1.429 70.166 68.868 -0.218 0.000 0.981 121 T HN 0.603 nan 8.240 nan 0.000 0.439 122 V N 3.767 123.669 119.914 -0.019 0.000 2.432 122 V HA 0.415 4.536 4.120 0.001 0.000 0.275 122 V C 0.018 176.151 176.094 0.066 0.000 1.043 122 V CA -0.572 61.750 62.300 0.037 0.000 0.925 122 V CB 1.431 33.250 31.823 -0.006 0.000 0.985 122 V HN 0.691 nan 8.190 nan 0.000 0.466 123 V N 3.993 123.999 119.914 0.154 0.000 2.384 123 V HA 0.342 4.463 4.120 0.001 0.000 0.287 123 V C -0.157 176.126 176.094 0.314 0.000 1.020 123 V CA -0.602 61.792 62.300 0.156 0.000 0.850 123 V CB 1.804 33.721 31.823 0.157 0.000 0.987 123 V HN 0.861 nan 8.190 nan 0.000 0.436 124 D N 4.039 124.616 120.400 0.294 0.000 2.316 124 D HA 0.278 4.918 4.640 0.001 0.000 0.245 124 D C 0.801 177.271 176.300 0.283 0.000 1.171 124 D CA -0.113 54.060 54.000 0.289 0.000 0.856 124 D CB 1.649 42.599 40.800 0.250 0.000 1.090 124 D HN 0.443 nan 8.370 nan 0.000 0.476 125 L N 3.176 124.486 121.223 0.145 0.000 2.492 125 L HA -0.063 4.277 4.340 0.001 0.000 0.223 125 L C 2.143 179.016 176.870 0.006 0.000 1.132 125 L CA 0.104 55.007 54.840 0.105 0.000 0.850 125 L CB -0.168 41.888 42.059 -0.005 0.000 0.966 125 L HN 0.413 nan 8.230 nan 0.000 0.454 126 Q N 1.508 121.296 119.800 -0.020 0.000 2.217 126 Q HA -0.249 4.091 4.340 0.001 0.000 0.209 126 Q C 2.067 178.070 176.000 0.006 0.000 0.988 126 Q CA 1.802 57.586 55.803 -0.031 0.000 0.878 126 Q CB -0.149 28.570 28.738 -0.033 0.000 0.909 126 Q HN 0.348 nan 8.270 nan 0.000 0.424 127 R N -0.473 120.071 120.500 0.074 0.000 2.200 127 R HA -0.148 4.193 4.340 0.001 0.000 0.234 127 R C 2.653 178.939 176.300 -0.023 0.000 1.127 127 R CA 1.200 57.357 56.100 0.094 0.000 0.989 127 R CB -1.063 29.417 30.300 0.299 0.000 0.869 127 R HN 0.685 nan 8.270 nan 0.000 0.459 128 c N -0.343 118.183 118.600 -0.124 0.000 2.413 128 c HA -0.017 4.554 4.570 0.001 0.000 0.277 128 c C 2.224 176.250 174.090 -0.106 0.000 1.265 128 c CA 0.012 56.226 56.329 -0.191 0.000 1.752 128 c CB -1.066 41.326 42.510 -0.197 0.000 1.998 128 c HN 0.368 nan 8.230 nan 0.000 0.489 129 L N 1.461 122.645 121.223 -0.065 0.000 2.275 129 L HA 0.133 4.473 4.340 0.001 0.000 0.215 129 L C 1.381 178.233 176.870 -0.031 0.000 1.119 129 L CA 1.415 56.229 54.840 -0.044 0.000 0.790 129 L CB -0.900 41.140 42.059 -0.031 0.000 0.919 129 L HN 0.629 nan 8.230 nan 0.000 0.443 136 c N 2.088 120.613 118.600 -0.125 0.000 2.689 136 c HA 0.522 5.093 4.570 0.001 0.000 0.409 136 c C 0.361 174.390 174.090 -0.102 0.000 1.293 136 c CA 0.313 56.588 56.329 -0.089 0.000 2.136 136 c CB -0.126 42.341 42.510 -0.073 0.000 2.719 136 c HN 0.254 nan 8.230 nan 0.000 0.644 137 R N 2.046 122.519 120.500 -0.045 0.000 2.605 137 R HA 0.313 4.653 4.340 0.001 0.000 0.291 137 R C -0.264 176.044 176.300 0.015 0.000 1.226 137 R CA 0.035 56.052 56.100 -0.138 0.000 0.981 137 R CB 0.173 30.206 30.300 -0.444 0.000 1.215 137 R HN 1.021 nan 8.270 nan 0.000 0.428 138 D N 1.755 122.159 120.400 0.006 0.000 3.582 138 D HA -0.211 4.429 4.640 0.001 0.000 0.258 138 D C 0.231 176.602 176.300 0.118 0.000 1.930 138 D CA 2.026 56.073 54.000 0.079 0.000 1.144 138 D CB -0.484 40.402 40.800 0.143 0.000 0.858 138 D HN 0.677 nan 8.370 nan 0.000 1.045 139 G N -0.177 108.730 108.800 0.179 0.000 3.181 139 G HA2 0.241 4.202 3.960 0.001 0.000 0.219 139 G HA3 0.241 4.202 3.960 0.001 0.000 0.219 139 G C 0.914 175.977 174.900 0.271 0.000 1.182 139 G CA -0.105 45.126 45.100 0.218 0.000 0.791 139 G HN 0.395 nan 8.290 nan 0.000 0.537 140 I N 1.288 122.025 120.570 0.279 0.000 2.406 140 I HA 0.191 4.362 4.170 0.001 0.000 0.293 140 I C 1.254 177.475 176.117 0.174 0.000 1.101 140 I CA 0.150 61.633 61.300 0.306 0.000 1.334 140 I CB 0.910 39.167 38.000 0.428 0.000 1.421 140 I HN 0.196 nan 8.210 nan 0.000 0.513 141 R N 5.219 125.744 120.500 0.042 0.000 2.206 141 R HA 0.094 4.435 4.340 0.001 0.000 0.198 141 R C -0.495 175.603 176.300 -0.336 0.000 0.986 141 R CA 0.517 56.470 56.100 -0.245 0.000 1.029 141 R CB 0.530 30.501 30.300 -0.548 0.000 0.966 141 R HN 0.419 nan 8.270 nan 0.000 0.487 142 Y N -0.337 120.047 120.300 0.140 0.000 2.536 142 Y HA 0.496 5.047 4.550 0.001 0.000 0.347 142 Y C -0.402 175.587 175.900 0.147 0.000 1.000 142 Y CA -1.047 57.133 58.100 0.134 0.000 1.051 142 Y CB 1.823 40.349 38.460 0.110 0.000 1.259 142 Y HN -0.174 nan 8.280 nan 0.000 0.468 143 I N 3.885 124.660 120.570 0.342 0.000 2.418 143 I HA 0.386 4.556 4.170 0.001 0.000 0.287 143 I C -0.917 175.376 176.117 0.293 0.000 1.008 143 I CA -0.573 60.903 61.300 0.292 0.000 1.104 143 I CB 1.506 39.679 38.000 0.289 0.000 1.264 143 I HN 0.455 nan 8.210 nan 0.000 0.438 144 I N 5.623 126.331 120.570 0.230 0.000 2.291 144 I HA 0.146 4.316 4.170 0.001 0.000 0.290 144 I C -0.124 176.103 176.117 0.182 0.000 1.050 144 I CA -0.561 60.828 61.300 0.149 0.000 1.245 144 I CB 0.461 38.503 38.000 0.069 0.000 1.405 144 I HN 0.527 nan 8.210 nan 0.000 0.478 145 H N 6.841 125.951 119.070 0.067 0.000 2.864 145 H HA 0.337 4.894 4.556 0.001 0.000 0.281 145 H C -0.947 174.349 175.328 -0.054 0.000 1.093 145 H CA -0.174 55.909 56.048 0.059 0.000 1.453 145 H CB 0.701 30.439 29.762 -0.041 0.000 1.462 145 H HN 0.278 nan 8.280 nan 0.000 0.480 146 V N 9.563 129.277 119.914 -0.333 0.000 2.315 146 V HA 0.230 4.351 4.120 0.001 0.000 0.265 146 V C -2.236 173.657 176.094 -0.335 0.000 1.019 146 V CA -1.601 60.511 62.300 -0.313 0.000 0.824 146 V CB 0.886 32.624 31.823 -0.141 0.000 1.072 146 V HN 0.806 nan 8.190 nan 0.000 0.448 147 P HA 0.076 nan 4.420 nan 0.000 0.264 147 P C 0.724 177.963 177.300 -0.103 0.000 1.193 147 P CA 0.450 63.383 63.100 -0.278 0.000 0.763 147 P CB 1.080 32.617 31.700 -0.271 0.000 0.810 148 T N -0.567 113.980 114.554 -0.012 0.000 2.985 148 T HA 0.293 4.644 4.350 0.001 0.000 0.254 148 T C 0.620 175.360 174.700 0.067 0.000 1.021 148 T CA -0.004 62.117 62.100 0.035 0.000 0.957 148 T CB -0.168 68.736 68.868 0.061 0.000 1.047 148 T HN 0.397 nan 8.240 nan 0.000 0.511 149 V N -1.826 118.134 119.914 0.076 0.000 3.087 149 V HA 0.663 4.783 4.120 0.001 0.000 0.306 149 V C 0.931 177.092 176.094 0.112 0.000 1.187 149 V CA -1.067 61.295 62.300 0.104 0.000 0.999 149 V CB 1.651 33.552 31.823 0.130 0.000 1.049 149 V HN -0.119 nan 8.190 nan 0.000 0.431 150 V N 1.630 121.628 119.914 0.140 0.000 2.307 150 V HA 0.312 4.432 4.120 0.001 0.000 0.245 150 V C 1.200 177.457 176.094 0.271 0.000 1.045 150 V CA 2.387 64.801 62.300 0.191 0.000 1.024 150 V CB -0.257 31.714 31.823 0.245 0.000 0.651 150 V HN 1.503 nan 8.190 nan 0.000 0.449 151 A N -0.682 122.282 122.820 0.240 0.000 2.589 151 A HA 0.653 4.973 4.320 0.001 0.000 0.296 151 A C -2.729 174.936 177.584 0.135 0.000 1.062 151 A CA -0.851 51.327 52.037 0.234 0.000 0.686 151 A CB 1.053 20.195 19.000 0.237 0.000 1.282 151 A HN 0.107 nan 8.150 nan 0.000 0.404 152 P HA 0.055 nan 4.420 nan 0.000 0.237 152 P C 0.655 177.928 177.300 -0.046 0.000 1.723 152 P CA 0.454 63.569 63.100 0.025 0.000 0.882 152 P CB -0.357 31.331 31.700 -0.019 0.000 1.810 153 S N -0.806 114.895 115.700 0.002 0.000 2.562 153 S HA 0.399 4.869 4.470 0.001 0.000 0.221 153 S C 0.822 175.417 174.600 -0.008 0.000 0.975 153 S CA 0.165 58.355 58.200 -0.017 0.000 0.918 153 S CB -0.143 63.062 63.200 0.008 0.000 0.772 153 S HN 0.435 nan 8.310 nan 0.000 0.531 154 A N 0.590 123.421 122.820 0.019 0.000 2.549 154 A HA 0.655 4.976 4.320 0.001 0.000 0.291 154 A C -3.279 174.354 177.584 0.080 0.000 1.034 154 A CA -1.399 50.663 52.037 0.041 0.000 0.655 154 A CB -0.328 18.695 19.000 0.039 0.000 1.299 154 A HN 0.187 nan 8.150 nan 0.000 0.427 155 P HA 0.406 nan 4.420 nan 0.000 0.272 155 P C 0.862 178.237 177.300 0.126 0.000 1.223 155 P CA -0.257 62.925 63.100 0.135 0.000 0.784 155 P CB 0.335 32.123 31.700 0.147 0.000 0.923 156 I N -2.330 118.331 120.570 0.152 0.000 3.265 156 I HA 0.227 4.397 4.170 0.001 0.000 0.282 156 I C 0.674 176.885 176.117 0.157 0.000 1.207 156 I CA 0.220 61.602 61.300 0.137 0.000 1.449 156 I CB -0.220 37.864 38.000 0.141 0.000 1.121 156 I HN 0.029 nan 8.210 nan 0.000 0.442 157 F N 3.748 123.718 119.950 0.033 0.000 2.471 157 F HA 0.388 4.915 4.527 0.001 0.000 0.353 157 F C 0.043 175.853 175.800 0.017 0.000 1.113 157 F CA -0.273 57.737 58.000 0.016 0.000 1.262 157 F CB 0.423 39.421 39.000 -0.004 0.000 1.146 157 F HN 0.053 nan 8.300 nan 0.000 0.578 158 N N 7.032 125.169 118.700 -0.939 0.000 2.500 158 N HA 0.255 4.995 4.740 0.001 0.000 0.291 158 N C -2.274 172.650 175.510 -0.977 0.000 1.092 158 N CA -1.763 50.882 53.050 -0.675 0.000 0.890 158 N CB 2.432 40.733 38.487 -0.311 0.000 1.466 158 N HN 0.245 nan 8.380 nan 0.000 0.507 159 P HA -0.159 nan 4.420 nan 0.000 0.223 159 P C 0.778 177.951 177.300 -0.212 0.000 1.144 159 P CA 1.170 64.049 63.100 -0.369 0.000 0.783 159 P CB 0.643 32.305 31.700 -0.062 0.000 0.771 160 Q N -1.016 118.662 119.800 -0.203 0.000 2.167 160 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 160 Q C 0.853 176.788 176.000 -0.109 0.000 0.970 160 Q CA 0.755 56.486 55.803 -0.119 0.000 0.855 160 Q CB -0.095 28.584 28.738 -0.098 0.000 0.911 160 Q HN 0.155 nan 8.270 nan 0.000 0.438 161 N N -0.800 117.806 118.700 -0.157 0.000 2.707 161 N HA 0.151 4.892 4.740 0.001 0.000 0.249 161 N C -2.484 172.977 175.510 -0.081 0.000 1.299 161 N CA -1.589 51.406 53.050 -0.091 0.000 0.769 161 N CB 1.272 39.717 38.487 -0.069 0.000 1.236 161 N HN -0.173 nan 8.380 nan 0.000 0.524 162 P HA -0.090 nan 4.420 nan 0.000 0.216 162 P C 1.757 179.276 177.300 0.366 0.000 1.150 162 P CA 0.427 63.664 63.100 0.228 0.000 0.837 162 P CB 0.708 32.631 31.700 0.372 0.000 0.786 163 L N -0.216 121.187 121.223 0.300 0.000 1.976 163 L HA -0.154 4.186 4.340 0.001 0.000 0.209 163 L C 2.099 179.098 176.870 0.216 0.000 1.071 163 L CA 2.088 57.096 54.840 0.280 0.000 0.746 163 L CB -1.388 40.690 42.059 0.033 0.000 0.890 163 L HN 0.025 nan 8.230 nan 0.000 0.432 164 K N -0.528 119.942 120.400 0.117 0.000 2.148 164 K HA -0.087 4.233 4.320 0.001 0.000 0.204 164 K C 1.702 178.381 176.600 0.132 0.000 1.050 164 K CA 1.593 57.949 56.287 0.115 0.000 0.942 164 K CB -0.569 31.967 32.500 0.060 0.000 0.724 164 K HN 0.522 nan 8.250 nan 0.000 0.446 165 T N -3.786 110.838 114.554 0.117 0.000 3.044 165 T HA 0.304 4.654 4.350 0.001 0.000 0.260 165 T C 1.300 176.174 174.700 0.290 0.000 1.019 165 T CA 0.285 62.466 62.100 0.135 0.000 0.921 165 T CB 0.743 69.610 68.868 -0.003 0.000 1.053 165 T HN 0.158 nan 8.240 nan 0.000 0.533 166 G N 0.468 109.449 108.800 0.301 0.000 2.522 166 G HA2 0.292 4.252 3.960 0.001 0.000 0.177 166 G HA3 0.292 4.252 3.960 0.001 0.000 0.177 166 G C 0.649 175.611 174.900 0.104 0.000 1.298 166 G CA -0.272 44.964 45.100 0.228 0.000 0.670 166 G HN 0.270 nan 8.290 nan 0.000 0.664 167 F N 1.711 121.789 119.950 0.214 0.000 2.095 167 F HA 0.055 4.582 4.527 0.001 0.000 0.298 167 F C 2.535 178.519 175.800 0.306 0.000 1.104 167 F CA 1.890 60.026 58.000 0.227 0.000 1.232 167 F CB -0.102 38.964 39.000 0.109 0.000 0.987 167 F HN 0.266 nan 8.300 nan 0.000 0.475 168 E N 0.646 121.112 120.200 0.444 0.000 2.015 168 E HA -0.174 4.176 4.350 0.001 0.000 0.191 168 E C -0.541 176.279 176.600 0.367 0.000 0.991 168 E CA 1.360 58.001 56.400 0.401 0.000 0.802 168 E CB -1.048 28.841 29.700 0.316 0.000 0.759 168 E HN 0.141 nan 8.360 nan 0.000 0.447 169 P HA -0.133 nan 4.420 nan 0.000 0.216 169 P C 1.602 179.025 177.300 0.205 0.000 1.150 169 P CA 1.069 64.296 63.100 0.212 0.000 0.837 169 P CB 0.004 31.806 31.700 0.170 0.000 0.786 170 V N -0.572 119.478 119.914 0.228 0.000 2.379 170 V HA -0.198 3.923 4.120 0.001 0.000 0.245 170 V C 2.456 178.701 176.094 0.251 0.000 1.044 170 V CA 1.560 63.981 62.300 0.202 0.000 1.036 170 V CB -1.413 30.519 31.823 0.182 0.000 0.664 170 V HN -0.048 nan 8.190 nan 0.000 0.453 171 F N 1.983 122.089 119.950 0.259 0.000 2.095 171 F HA -0.201 4.326 4.527 0.001 0.000 0.298 171 F C 2.293 178.239 175.800 0.242 0.000 1.104 171 F CA 2.007 60.173 58.000 0.277 0.000 1.232 171 F CB -0.409 38.801 39.000 0.350 0.000 0.987 171 F HN 0.181 nan 8.300 nan 0.000 0.475 172 N N 0.957 119.795 118.700 0.230 0.000 2.104 172 N HA -0.084 4.657 4.740 0.001 0.000 0.190 172 N C 0.987 176.532 175.510 0.059 0.000 1.024 172 N CA 1.059 54.191 53.050 0.137 0.000 0.853 172 N CB -0.922 37.687 38.487 0.203 0.000 1.008 172 N HN 0.386 nan 8.380 nan 0.000 0.424 176 N N 1.556 120.262 118.700 0.010 0.000 2.120 176 N HA -0.103 4.637 4.740 0.001 0.000 0.188 176 N C 1.906 177.406 175.510 -0.016 0.000 1.024 176 N CA 2.268 55.334 53.050 0.027 0.000 0.852 176 N CB -0.312 38.169 38.487 -0.010 0.000 1.003 176 N HN 0.182 nan 8.380 nan 0.000 0.424 177 A N 1.263 124.024 122.820 -0.099 0.000 1.902 177 A HA -0.048 4.273 4.320 0.001 0.000 0.217 177 A C 1.177 178.651 177.584 -0.183 0.000 1.181 177 A CA 0.893 52.864 52.037 -0.110 0.000 0.623 177 A CB -0.657 18.278 19.000 -0.108 0.000 0.818 177 A HN 0.140 nan 8.150 nan 0.000 0.443 181 S N 3.549 119.177 115.700 -0.120 0.000 2.498 181 S HA 0.175 4.646 4.470 0.001 0.000 0.281 181 S C -2.239 172.259 174.600 -0.169 0.000 1.265 181 S CA -0.762 57.357 58.200 -0.136 0.000 1.071 181 S CB 0.562 63.676 63.200 -0.142 0.000 0.894 181 S HN 0.086 nan 8.310 nan 0.000 0.491 182 P HA 0.102 nan 4.420 nan 0.000 0.265 182 P C 0.257 177.470 177.300 -0.145 0.000 1.193 182 P CA -0.115 62.810 63.100 -0.290 0.000 0.765 182 P CB 0.462 31.775 31.700 -0.644 0.000 0.823 183 K N 1.659 121.996 120.400 -0.104 0.000 2.362 183 K HA -0.113 4.207 4.320 0.001 0.000 0.200 183 K C 1.172 177.752 176.600 -0.034 0.000 1.046 183 K CA 1.197 57.449 56.287 -0.058 0.000 0.952 183 K CB -0.136 32.331 32.500 -0.055 0.000 0.753 183 K HN 0.599 nan 8.250 nan 0.000 0.466 184 D N 1.019 121.409 120.400 -0.018 0.000 2.349 184 D HA -0.056 4.584 4.640 0.001 0.000 0.215 184 D C 0.815 177.126 176.300 0.018 0.000 1.016 184 D CA 0.044 54.052 54.000 0.013 0.000 0.870 184 D CB -0.276 40.558 40.800 0.057 0.000 0.917 184 D HN 0.316 nan 8.370 nan 0.000 0.524 185 I N -1.618 118.969 120.570 0.028 0.000 2.764 185 I HA 0.173 4.343 4.170 0.001 0.000 0.294 185 I C 0.310 176.385 176.117 -0.069 0.000 1.045 185 I CA -0.557 60.748 61.300 0.008 0.000 1.340 185 I CB 0.977 39.025 38.000 0.080 0.000 1.436 185 I HN -0.413 nan 8.210 nan 0.000 0.567 186 D N 2.748 123.040 120.400 -0.180 0.000 2.277 186 D HA 0.216 4.857 4.640 0.001 0.000 0.209 186 D C 0.651 176.919 176.300 -0.053 0.000 0.970 186 D CA 0.758 54.648 54.000 -0.185 0.000 0.874 186 D CB 0.617 41.219 40.800 -0.330 0.000 0.982 186 D HN 0.821 nan 8.370 nan 0.000 0.504 187 G N -0.026 108.784 108.800 0.017 0.000 2.718 187 G HA2 0.495 4.455 3.960 0.001 0.000 0.295 187 G HA3 0.495 4.455 3.960 0.001 0.000 0.295 187 G C -2.056 173.021 174.900 0.295 0.000 1.421 187 G CA -0.544 44.717 45.100 0.270 0.000 0.902 187 G HN 0.031 nan 8.290 nan 0.000 0.501 188 L N 1.442 122.761 121.223 0.159 0.000 2.319 188 L HA 0.679 5.019 4.340 0.001 0.000 0.281 188 L C -0.577 176.320 176.870 0.045 0.000 1.005 188 L CA -0.827 54.068 54.840 0.092 0.000 0.828 188 L CB 1.163 43.216 42.059 -0.011 0.000 1.227 188 L HN 0.432 nan 8.230 nan 0.000 0.415 189 I N 6.593 127.205 120.570 0.070 0.000 2.325 189 I HA 0.394 4.564 4.170 0.001 0.000 0.291 189 I C -0.456 175.660 176.117 -0.000 0.000 1.019 189 I CA -0.120 61.196 61.300 0.027 0.000 1.302 189 I CB 0.796 38.843 38.000 0.078 0.000 1.401 189 I HN 0.496 nan 8.210 nan 0.000 0.485 190 I N 8.358 128.855 120.570 -0.121 0.000 2.533 190 I HA 0.458 4.629 4.170 0.001 0.000 0.290 190 I C -2.432 173.502 176.117 -0.305 0.000 1.056 190 I CA -1.864 59.320 61.300 -0.193 0.000 1.057 190 I CB 2.558 40.449 38.000 -0.181 0.000 1.240 190 I HN 0.326 nan 8.210 nan 0.000 0.423 191 P HA 0.210 nan 4.420 nan 0.000 0.287 191 P C -0.098 177.238 177.300 0.060 0.000 1.296 191 P CA -0.502 62.337 63.100 -0.436 0.000 0.811 191 P CB 0.922 31.924 31.700 -1.163 0.000 1.211 192 G N 1.281 110.152 108.800 0.118 0.000 2.690 192 G HA2 0.273 4.233 3.960 0.001 0.000 0.294 192 G HA3 0.273 4.233 3.960 0.001 0.000 0.294 192 G C 0.524 175.433 174.900 0.014 0.000 0.793 192 G CA -0.421 44.729 45.100 0.083 0.000 1.818 192 G HN 0.328 nan 8.290 nan 0.000 0.515 193 L N 1.697 122.963 121.223 0.071 0.000 2.640 193 L HA -0.069 4.271 4.340 0.001 0.000 0.280 193 L C 1.291 178.173 176.870 0.020 0.000 1.229 193 L CA -0.217 54.649 54.840 0.043 0.000 0.919 193 L CB 0.024 42.124 42.059 0.068 0.000 1.168 193 L HN 0.666 nan 8.230 nan 0.000 0.496 194 C N 0.992 120.309 119.300 0.028 0.000 4.265 194 C HA -0.181 4.280 4.460 0.001 0.000 0.287 194 C C 1.858 176.835 174.990 -0.022 0.000 1.451 194 C CA 1.088 60.122 59.018 0.027 0.000 1.966 194 C CB -3.120 24.645 27.740 0.042 0.000 1.302 194 C HN 1.030 nan 8.230 nan 0.000 0.794 195 T N -2.572 111.948 114.554 -0.056 0.000 3.107 195 T HA 0.395 4.745 4.350 0.001 0.000 0.249 195 T C 1.303 175.943 174.700 -0.099 0.000 1.096 195 T CA 1.127 63.162 62.100 -0.108 0.000 1.012 195 T CB 0.260 69.036 68.868 -0.155 0.000 0.977 195 T HN 0.845 nan 8.240 nan 0.000 0.527 196 G N 0.663 109.421 108.800 -0.071 0.000 3.224 196 G HA2 0.239 4.200 3.960 0.001 0.000 0.161 196 G HA3 0.239 4.200 3.960 0.001 0.000 0.161 196 G C 0.580 175.420 174.900 -0.100 0.000 1.872 196 G CA -0.234 44.781 45.100 -0.141 0.000 1.012 196 G HN 0.278 nan 8.290 nan 0.000 0.504 197 Y N 1.342 121.667 120.300 0.041 0.000 2.274 197 Y HA 0.018 4.568 4.550 0.001 0.000 0.290 197 Y C 3.163 179.094 175.900 0.053 0.000 1.145 197 Y CA 0.792 58.919 58.100 0.046 0.000 1.203 197 Y CB -0.762 37.732 38.460 0.056 0.000 0.984 197 Y HN 0.275 nan 8.280 nan 0.000 0.533 198 A N -0.044 122.896 122.820 0.201 0.000 1.997 198 A HA -0.054 4.267 4.320 0.001 0.000 0.221 198 A C 2.345 180.009 177.584 0.134 0.000 1.172 198 A CA 1.889 54.017 52.037 0.153 0.000 0.645 198 A CB -1.377 17.693 19.000 0.117 0.000 0.813 198 A HN 0.780 nan 8.150 nan 0.000 0.454 199 G N -2.567 106.277 108.800 0.074 0.000 2.148 199 G HA2 -0.194 3.766 3.960 0.001 0.000 0.254 199 G HA3 -0.194 3.766 3.960 0.001 0.000 0.254 199 G C 0.191 175.020 174.900 -0.118 0.000 0.981 199 G CA 0.207 45.330 45.100 0.038 0.000 0.670 199 G HN 0.999 nan 8.290 nan 0.000 0.528 200 V N 1.795 121.598 119.914 -0.185 0.000 2.521 200 V HA 0.313 4.434 4.120 0.001 0.000 0.286 200 V C -1.232 174.544 176.094 -0.530 0.000 1.034 200 V CA -1.026 60.970 62.300 -0.507 0.000 1.045 200 V CB 1.106 32.771 31.823 -0.263 0.000 0.974 200 V HN 0.136 nan 8.190 nan 0.000 0.480 201 P HA 0.135 nan 4.420 nan 0.000 0.268 201 P C -2.049 175.045 177.300 -0.342 0.000 1.204 201 P CA -1.054 61.766 63.100 -0.466 0.000 0.768 201 P CB 0.189 31.607 31.700 -0.470 0.000 0.842 202 P HA -0.193 nan 4.420 nan 0.000 0.216 202 P C 1.407 178.585 177.300 -0.204 0.000 1.150 202 P CA 0.881 63.833 63.100 -0.247 0.000 0.843 202 P CB -0.212 31.337 31.700 -0.251 0.000 0.787 203 I N -1.168 119.300 120.570 -0.171 0.000 2.264 203 I HA -0.210 3.961 4.170 0.001 0.000 0.248 203 I C 1.946 178.017 176.117 -0.076 0.000 1.111 203 I CA 1.529 62.772 61.300 -0.095 0.000 1.382 203 I CB -0.561 37.402 38.000 -0.062 0.000 1.060 203 I HN -0.138 nan 8.210 nan 0.000 0.418 204 I N -1.081 119.357 120.570 -0.221 0.000 2.277 204 I HA -0.224 3.946 4.170 0.001 0.000 0.243 204 I C 2.615 178.594 176.117 -0.229 0.000 1.094 204 I CA 1.310 62.359 61.300 -0.418 0.000 1.393 204 I CB -0.522 36.999 38.000 -0.798 0.000 1.078 204 I HN 0.228 nan 8.210 nan 0.000 0.417 205 S N 0.303 115.891 115.700 -0.187 0.000 2.359 205 S HA -0.230 4.241 4.470 0.001 0.000 0.224 205 S C 2.264 176.919 174.600 0.091 0.000 1.035 205 S CA 1.832 60.005 58.200 -0.045 0.000 1.018 205 S CB -0.426 62.723 63.200 -0.086 0.000 0.876 205 S HN 0.523 nan 8.310 nan 0.000 0.448 206 C N 1.312 120.640 119.300 0.047 0.000 2.422 206 C HA 0.035 4.495 4.460 0.001 0.000 0.279 206 C C 2.659 177.812 174.990 0.271 0.000 1.305 206 C CA 1.094 60.210 59.018 0.164 0.000 1.757 206 C CB -1.190 26.549 27.740 -0.002 0.000 1.962 206 C HN 0.711 nan 8.230 nan 0.000 0.499 207 K N 0.820 121.380 120.400 0.267 0.000 2.057 207 K HA -0.063 4.258 4.320 0.001 0.000 0.206 207 K C 1.268 178.163 176.600 0.492 0.000 1.050 207 K CA 0.963 57.480 56.287 0.384 0.000 0.935 207 K CB -0.079 32.701 32.500 0.467 0.000 0.715 207 K HN 0.361 nan 8.250 nan 0.000 0.439 211 F N 2.303 122.329 119.950 0.126 0.000 2.146 211 F HA 0.162 4.689 4.527 0.001 0.000 0.298 211 F C 2.406 178.278 175.800 0.120 0.000 1.096 211 F CA 2.115 60.122 58.000 0.012 0.000 1.275 211 F CB -0.410 38.378 39.000 -0.352 0.000 1.008 211 F HN 0.294 nan 8.300 nan 0.000 0.480 212 A N 0.667 123.581 122.820 0.157 0.000 1.902 212 A HA -0.146 4.175 4.320 0.001 0.000 0.217 212 A C 2.344 179.944 177.584 0.027 0.000 1.181 212 A CA 1.862 53.948 52.037 0.082 0.000 0.623 212 A CB -1.216 17.779 19.000 -0.010 0.000 0.818 212 A HN 0.492 nan 8.150 nan 0.000 0.443 213 L N -1.443 119.803 121.223 0.038 0.000 2.093 213 L HA -0.143 4.197 4.340 0.001 0.000 0.208 213 L C 2.795 179.708 176.870 0.072 0.000 1.085 213 L CA 1.587 56.463 54.840 0.059 0.000 0.755 213 L CB -0.408 41.671 42.059 0.034 0.000 0.904 213 L HN 0.432 nan 8.230 nan 0.000 0.435 214 R N 0.378 120.887 120.500 0.016 0.000 2.081 214 R HA -0.146 4.194 4.340 0.001 0.000 0.235 214 R C 2.346 178.613 176.300 -0.054 0.000 1.131 214 R CA 1.254 57.349 56.100 -0.008 0.000 0.960 214 R CB -0.158 30.149 30.300 0.011 0.000 0.856 214 R HN 0.271 nan 8.270 nan 0.000 0.436 215 L N -0.290 120.846 121.223 -0.145 0.000 2.017 215 L HA -0.167 4.174 4.340 0.001 0.000 0.208 215 L C 1.440 178.336 176.870 0.043 0.000 1.073 215 L CA 0.758 55.539 54.840 -0.098 0.000 0.745 215 L CB -0.593 41.391 42.059 -0.126 0.000 0.894 215 L HN 0.227 nan 8.230 nan 0.000 0.432 219 G N 1.600 110.239 108.800 -0.268 0.000 2.611 219 G HA2 -0.373 3.587 3.960 0.001 0.000 0.301 219 G HA3 -0.373 3.587 3.960 0.001 0.000 0.301 219 G C 0.507 175.297 174.900 -0.183 0.000 1.233 219 G CA 1.281 46.201 45.100 -0.300 0.000 0.993 219 G HN 1.242 nan 8.290 nan 0.000 0.553 220 D N -0.093 120.197 120.400 -0.183 0.000 2.340 220 D HA 0.047 4.687 4.640 0.001 0.000 0.220 220 D C 1.436 177.776 176.300 0.065 0.000 1.039 220 D CA 0.927 54.896 54.000 -0.051 0.000 0.866 220 D CB -0.647 40.132 40.800 -0.035 0.000 0.913 220 D HN 0.812 nan 8.370 nan 0.000 0.523 221 H N -0.061 118.986 119.070 -0.037 0.000 2.521 221 H HA 0.188 4.744 4.556 0.001 0.000 0.286 221 H C 0.424 175.744 175.328 -0.013 0.000 1.034 221 H CA 0.225 56.258 56.048 -0.026 0.000 1.278 221 H CB 0.610 30.352 29.762 -0.033 0.000 1.386 221 H HN 0.130 nan 8.280 nan 0.000 0.567 222 I N 1.184 121.817 120.570 0.105 0.000 2.466 222 I HA 0.074 4.244 4.170 0.001 0.000 0.289 222 I C 0.163 176.310 176.117 0.051 0.000 1.026 222 I CA -0.830 60.509 61.300 0.065 0.000 1.078 222 I CB 1.985 40.014 38.000 0.048 0.000 1.249 222 I HN 0.079 nan 8.210 nan 0.000 0.429 223 S N 4.911 120.640 115.700 0.049 0.000 2.576 223 S HA 0.082 4.553 4.470 0.001 0.000 0.272 223 S C 1.025 175.654 174.600 0.047 0.000 1.352 223 S CA -0.238 57.989 58.200 0.044 0.000 1.021 223 S CB 1.217 64.445 63.200 0.045 0.000 0.887 223 S HN 0.769 nan 8.310 nan 0.000 0.542 224 K N 0.533 120.962 120.400 0.048 0.000 2.063 224 K HA -0.172 4.148 4.320 0.001 0.000 0.208 224 K C 2.104 178.737 176.600 0.056 0.000 1.048 224 K CA 1.765 58.090 56.287 0.064 0.000 0.928 224 K CB -0.245 32.288 32.500 0.056 0.000 0.713 224 K HN 0.784 nan 8.250 nan 0.000 0.442 225 E N 0.578 120.803 120.200 0.042 0.000 2.106 225 E HA -0.159 4.191 4.350 0.001 0.000 0.192 225 E C 1.714 178.327 176.600 0.022 0.000 0.984 225 E CA 0.705 57.124 56.400 0.033 0.000 0.806 225 E CB -0.108 29.616 29.700 0.041 0.000 0.750 225 E HN 0.186 nan 8.360 nan 0.000 0.458 226 L N 0.787 122.028 121.223 0.029 0.000 2.141 226 L HA -0.048 4.292 4.340 0.001 0.000 0.209 226 L C 1.711 178.576 176.870 -0.009 0.000 1.094 226 L CA 1.744 56.587 54.840 0.006 0.000 0.763 226 L CB -0.261 41.819 42.059 0.034 0.000 0.908 226 L HN -0.014 nan 8.230 nan 0.000 0.437 227 K N -0.520 119.891 120.400 0.018 0.000 2.097 227 K HA -0.141 4.180 4.320 0.001 0.000 0.206 227 K C 1.842 178.427 176.600 -0.024 0.000 1.049 227 K CA 1.310 57.606 56.287 0.015 0.000 0.933 227 K CB -0.258 32.288 32.500 0.077 0.000 0.717 227 K HN 0.378 nan 8.250 nan 0.000 0.442 228 N N 0.726 119.415 118.700 -0.019 0.000 2.120 228 N HA -0.135 4.606 4.740 0.001 0.000 0.188 228 N C 1.869 177.346 175.510 -0.056 0.000 1.024 228 N CA 1.004 54.024 53.050 -0.050 0.000 0.852 228 N CB -0.405 38.066 38.487 -0.027 0.000 1.003 228 N HN -0.045 nan 8.380 nan 0.000 0.424 229 V N 1.755 121.627 119.914 -0.070 0.000 2.358 229 V HA -0.152 3.969 4.120 0.001 0.000 0.246 229 V C 2.392 178.473 176.094 -0.022 0.000 1.047 229 V CA 1.121 63.347 62.300 -0.122 0.000 1.035 229 V CB -0.539 31.047 31.823 -0.394 0.000 0.658 229 V HN 0.231 nan 8.190 nan 0.000 0.452 230 L N -0.744 120.473 121.223 -0.010 0.000 2.083 230 L HA -0.101 4.239 4.340 0.001 0.000 0.209 230 L C 1.410 178.359 176.870 0.131 0.000 1.083 230 L CA 1.108 55.996 54.840 0.080 0.000 0.752 230 L CB -0.461 41.673 42.059 0.125 0.000 0.899 230 L HN 0.233 nan 8.230 nan 0.000 0.433 234 Y N 1.533 121.732 120.300 -0.169 0.000 2.165 234 Y HA -0.152 4.398 4.550 0.001 0.000 0.286 234 Y C 1.575 177.354 175.900 -0.202 0.000 1.155 234 Y CA 2.169 60.035 58.100 -0.390 0.000 1.164 234 Y CB -0.273 37.594 38.460 -0.988 0.000 0.978 234 Y HN 0.119 nan 8.280 nan 0.000 0.513 235 L N 0.641 121.813 121.223 -0.085 0.000 2.599 235 L HA -0.036 4.305 4.340 0.001 0.000 0.230 235 L C 0.399 177.175 176.870 -0.158 0.000 1.141 235 L CA 0.601 55.416 54.840 -0.041 0.000 0.877 235 L CB -0.543 41.659 42.059 0.239 0.000 1.009 235 L HN 0.311 nan 8.230 nan 0.000 0.447 236 Q N -0.582 119.121 119.800 -0.162 0.000 2.464 236 Q HA -0.236 4.105 4.340 0.001 0.000 0.304 236 Q C -0.992 174.774 176.000 -0.389 0.000 1.401 236 Q CA 0.508 56.172 55.803 -0.231 0.000 0.806 236 Q CB -1.548 27.019 28.738 -0.285 0.000 1.134 236 Q HN 0.460 nan 8.270 nan 0.000 0.411 237 Y N -0.105 120.104 120.300 -0.151 0.000 2.495 237 Y HA 0.250 4.800 4.550 0.001 0.000 0.362 237 Y C -1.775 173.980 175.900 -0.242 0.000 0.956 237 Y CA -1.950 56.057 58.100 -0.155 0.000 1.127 237 Y CB 0.733 39.109 38.460 -0.140 0.000 1.173 237 Y HN 0.116 nan 8.280 nan 0.000 0.639 238 P HA -0.018 nan 4.420 nan 0.000 0.260 238 P C -0.735 176.591 177.300 0.044 0.000 1.207 238 P CA 0.529 63.520 63.100 -0.182 0.000 0.780 238 P CB 0.504 32.290 31.700 0.143 0.000 0.789 239 F N 3.590 123.397 119.950 -0.238 0.000 2.959 239 F HA 0.165 4.693 4.527 0.001 0.000 0.379 239 F C 1.243 177.012 175.800 -0.052 0.000 1.215 239 F CA -0.715 57.162 58.000 -0.204 0.000 1.190 239 F CB 0.937 39.658 39.000 -0.465 0.000 1.574 239 F HN 0.165 nan 8.300 nan 0.000 0.575 240 E N 2.674 122.773 120.200 -0.169 0.000 2.164 240 E HA -0.213 4.137 4.350 0.001 0.000 0.206 240 E C -0.823 175.729 176.600 -0.080 0.000 1.032 240 E CA 1.978 58.364 56.400 -0.024 0.000 0.832 240 E CB -1.056 28.591 29.700 -0.088 0.000 0.742 240 E HN 0.490 nan 8.360 nan 0.000 0.460 241 P HA -0.121 nan 4.420 nan 0.000 0.223 241 P C 0.743 178.246 177.300 0.339 0.000 1.144 241 P CA 0.932 63.942 63.100 -0.150 0.000 0.783 241 P CB -0.082 31.371 31.700 -0.411 0.000 0.771 242 F N -3.142 116.864 119.950 0.094 0.000 2.693 242 F HA 0.261 4.789 4.527 0.001 0.000 0.303 242 F C 0.729 176.654 175.800 0.208 0.000 1.097 242 F CA -0.865 57.241 58.000 0.177 0.000 1.330 242 F CB -0.641 38.492 39.000 0.222 0.000 1.067 242 F HN -0.132 nan 8.300 nan 0.000 0.565 243 F N 5.128 125.225 119.950 0.245 0.000 2.319 243 F HA 0.458 4.986 4.527 0.001 0.000 0.356 243 F C -2.317 173.554 175.800 0.118 0.000 1.100 243 F CA -3.913 54.204 58.000 0.194 0.000 1.220 243 F CB -0.023 39.110 39.000 0.222 0.000 1.506 243 F HN -0.176 nan 8.300 nan 0.000 0.512 244 P HA 0.024 nan 4.420 nan 0.000 0.270 244 P C 0.516 177.917 177.300 0.168 0.000 1.223 244 P CA 0.136 63.370 63.100 0.223 0.000 0.785 244 P CB 1.253 33.053 31.700 0.167 0.000 0.923 245 E N 1.951 122.190 120.200 0.065 0.000 2.118 245 E HA -0.194 4.157 4.350 0.001 0.000 0.195 245 E C 1.910 178.540 176.600 0.049 0.000 0.992 245 E CA 2.252 58.660 56.400 0.014 0.000 0.804 245 E CB -0.850 28.849 29.700 -0.001 0.000 0.741 245 E HN 0.493 nan 8.360 nan 0.000 0.458 246 S N -0.892 114.851 115.700 0.073 0.000 2.383 246 S HA -0.226 4.244 4.470 0.001 0.000 0.229 246 S C 2.347 177.013 174.600 0.109 0.000 1.030 246 S CA 1.293 59.537 58.200 0.074 0.000 1.002 246 S CB -1.002 62.239 63.200 0.068 0.000 0.829 246 S HN 0.416 nan 8.310 nan 0.000 0.467 247 C N 1.801 121.210 119.300 0.182 0.000 2.450 247 C HA 0.173 4.633 4.460 0.001 0.000 0.279 247 C C 2.760 177.942 174.990 0.320 0.000 1.335 247 C CA 0.437 59.611 59.018 0.261 0.000 1.749 247 C CB -0.953 26.997 27.740 0.351 0.000 1.963 247 C HN 0.638 nan 8.230 nan 0.000 0.501 248 K N 0.901 121.438 120.400 0.228 0.000 2.097 248 K HA -0.009 4.311 4.320 0.001 0.000 0.205 248 K C 1.700 178.334 176.600 0.056 0.000 1.050 248 K CA 1.165 57.492 56.287 0.066 0.000 0.938 248 K CB -0.179 32.211 32.500 -0.182 0.000 0.718 248 K HN 0.487 nan 8.250 nan 0.000 0.442 249 I N 1.197 121.795 120.570 0.048 0.000 2.226 249 I HA -0.267 3.903 4.170 0.001 0.000 0.245 249 I C 2.572 178.717 176.117 0.047 0.000 1.100 249 I CA 1.300 62.620 61.300 0.033 0.000 1.374 249 I CB -0.211 37.806 38.000 0.028 0.000 1.057 249 I HN 0.264 nan 8.210 nan 0.000 0.413 250 E N 0.398 120.640 120.200 0.071 0.000 2.106 250 E HA -0.227 4.124 4.350 0.001 0.000 0.192 250 E C 2.400 179.040 176.600 0.067 0.000 0.984 250 E CA 1.389 57.828 56.400 0.065 0.000 0.806 250 E CB 0.036 29.781 29.700 0.075 0.000 0.750 250 E HN 0.526 nan 8.360 nan 0.000 0.458 251 C N 0.865 120.223 119.300 0.097 0.000 2.413 251 C HA -0.144 4.317 4.460 0.001 0.000 0.276 251 C C 2.656 177.678 174.990 0.054 0.000 1.236 251 C CA 1.015 60.087 59.018 0.091 0.000 1.735 251 C CB -0.907 26.917 27.740 0.140 0.000 2.031 251 C HN 0.548 nan 8.230 nan 0.000 0.474 252 Q N 0.350 120.175 119.800 0.042 0.000 2.084 252 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 252 Q C 2.169 178.180 176.000 0.018 0.000 0.978 252 Q CA 1.476 57.293 55.803 0.022 0.000 0.844 252 Q CB -0.190 28.555 28.738 0.011 0.000 0.898 252 Q HN 0.549 nan 8.270 nan 0.000 0.426 253 K N 0.774 121.185 120.400 0.019 0.000 2.057 253 K HA -0.073 4.248 4.320 0.001 0.000 0.207 253 K C 1.734 178.338 176.600 0.007 0.000 1.049 253 K CA 1.011 57.305 56.287 0.011 0.000 0.931 253 K CB -0.022 32.484 32.500 0.011 0.000 0.714 253 K HN 0.135 nan 8.250 nan 0.000 0.440 254 L N -1.063 120.170 121.223 0.016 0.000 2.554 254 L HA 0.124 4.465 4.340 0.001 0.000 0.226 254 L C 0.931 177.811 176.870 0.017 0.000 1.137 254 L CA 0.462 55.310 54.840 0.014 0.000 0.863 254 L CB -0.177 41.897 42.059 0.025 0.000 0.985 254 L HN 0.482 nan 8.230 nan 0.000 0.451 255 G N 1.112 109.923 108.800 0.019 0.000 2.137 255 G HA2 -0.272 3.688 3.960 0.001 0.000 0.237 255 G HA3 -0.272 3.688 3.960 0.001 0.000 0.237 255 G C 0.117 175.034 174.900 0.029 0.000 1.002 255 G CA -0.276 44.836 45.100 0.020 0.000 0.702 255 G HN 0.300 nan 8.290 nan 0.000 0.515 256 I N 1.360 121.952 120.570 0.037 0.000 2.301 256 I HA 0.173 4.343 4.170 0.001 0.000 0.292 256 I C 0.291 176.435 176.117 0.044 0.000 1.046 256 I CA -0.673 60.653 61.300 0.044 0.000 1.282 256 I CB 1.023 39.054 38.000 0.052 0.000 1.409 256 I HN 0.057 nan 8.210 nan 0.000 0.484 257 D N 7.279 127.703 120.400 0.039 0.000 2.389 257 D HA 0.041 4.682 4.640 0.001 0.000 0.263 257 D C 1.177 177.495 176.300 0.029 0.000 1.255 257 D CA 0.274 54.292 54.000 0.030 0.000 0.914 257 D CB 0.922 41.740 40.800 0.031 0.000 1.116 257 D HN 0.469 nan 8.370 nan 0.000 0.502 258 I N 2.732 123.316 120.570 0.023 0.000 2.361 258 I HA -0.191 3.980 4.170 0.001 0.000 0.251 258 I C 1.406 177.511 176.117 -0.020 0.000 1.133 258 I CA 0.748 62.060 61.300 0.021 0.000 1.413 258 I CB -0.087 37.904 38.000 -0.015 0.000 1.073 258 I HN 0.411 nan 8.210 nan 0.000 0.424 262 K N 0.273 120.500 120.400 -0.288 0.000 2.280 262 K HA 0.065 4.386 4.320 0.001 0.000 0.202 262 K C 1.073 177.684 176.600 0.018 0.000 1.047 262 K CA 1.489 57.585 56.287 -0.319 0.000 0.942 262 K CB -0.117 32.302 32.500 -0.135 0.000 0.739 262 K HN 0.580 nan 8.250 nan 0.000 0.457 263 S N -0.349 115.371 115.700 0.034 0.000 2.650 263 S HA 0.124 4.595 4.470 0.001 0.000 0.240 263 S C 0.097 174.722 174.600 0.042 0.000 1.007 263 S CA -0.820 57.408 58.200 0.048 0.000 0.984 263 S CB -0.386 62.816 63.200 0.003 0.000 0.910 263 S HN 0.168 nan 8.310 nan 0.000 0.509 264 F N 4.053 123.980 119.950 -0.038 0.000 2.604 264 F HA 0.243 4.771 4.527 0.001 0.000 0.393 264 F C 0.361 176.083 175.800 -0.130 0.000 1.043 264 F CA 0.223 58.179 58.000 -0.073 0.000 1.227 264 F CB 0.331 39.294 39.000 -0.062 0.000 1.016 264 F HN 0.253 nan 8.300 nan 0.000 0.556 265 N N 6.276 124.437 118.700 -0.899 0.000 2.569 265 N HA 0.074 4.814 4.740 0.001 0.000 0.254 265 N C 0.560 175.470 175.510 -1.000 0.000 1.004 265 N CA -0.304 52.330 53.050 -0.693 0.000 0.904 265 N CB 1.503 39.740 38.487 -0.418 0.000 1.165 265 N HN 0.649 nan 8.380 nan 0.000 0.513 266 V N 3.773 123.125 119.914 -0.938 0.000 2.546 266 V HA -0.175 3.945 4.120 0.001 0.000 0.254 266 V C 1.589 177.295 176.094 -0.646 0.000 1.076 266 V CA 2.003 63.789 62.300 -0.856 0.000 1.087 266 V CB -0.114 30.991 31.823 -1.195 0.000 0.674 266 V HN 0.647 nan 8.190 nan 0.000 0.470 267 E N -1.115 118.774 120.200 -0.518 0.000 2.427 267 E HA -0.077 4.274 4.350 0.001 0.000 0.196 267 E C 1.837 178.335 176.600 -0.169 0.000 1.028 267 E CA 0.598 56.863 56.400 -0.225 0.000 0.864 267 E CB 0.148 29.771 29.700 -0.129 0.000 0.813 267 E HN 0.607 nan 8.360 nan 0.000 0.514 268 K N -0.396 119.842 120.400 -0.269 0.000 2.548 268 K HA 0.097 4.417 4.320 0.001 0.000 0.209 268 K C -0.272 176.200 176.600 -0.213 0.000 1.420 268 K CA -0.045 56.123 56.287 -0.198 0.000 0.985 268 K CB 1.000 33.389 32.500 -0.184 0.000 1.249 268 K HN -0.065 nan 8.250 nan 0.000 0.557 269 D N 1.215 121.385 120.400 -0.383 0.000 2.181 269 D HA 0.315 4.955 4.640 0.001 0.000 0.248 269 D C -0.520 175.741 176.300 -0.065 0.000 1.020 269 D CA -0.292 53.532 54.000 -0.294 0.000 0.891 269 D CB 1.698 42.186 40.800 -0.519 0.000 1.187 269 D HN 0.093 nan 8.370 nan 0.000 0.443 270 A N 1.221 124.103 122.820 0.104 0.000 2.388 270 A HA 0.259 4.580 4.320 0.001 0.000 0.257 270 A C 1.567 179.364 177.584 0.354 0.000 1.095 270 A CA -0.512 51.644 52.037 0.199 0.000 0.791 270 A CB -0.136 18.948 19.000 0.140 0.000 1.029 270 A HN 0.687 nan 8.150 nan 0.000 0.489 271 I N -0.822 119.954 120.570 0.342 0.000 2.756 271 I HA -0.130 4.040 4.170 0.001 0.000 0.262 271 I C 1.256 177.503 176.117 0.218 0.000 1.225 271 I CA 1.597 63.082 61.300 0.307 0.000 1.472 271 I CB -0.399 37.808 38.000 0.345 0.000 1.094 271 I HN 0.668 nan 8.210 nan 0.000 0.454 272 E N 1.526 121.841 120.200 0.191 0.000 2.204 272 E HA -0.114 4.237 4.350 0.001 0.000 0.195 272 E C 2.153 178.827 176.600 0.123 0.000 0.990 272 E CA 0.909 57.393 56.400 0.139 0.000 0.821 272 E CB -0.134 29.634 29.700 0.114 0.000 0.750 272 E HN 0.426 nan 8.360 nan 0.000 0.477 273 L N -0.083 121.232 121.223 0.154 0.000 2.046 273 L HA -0.146 4.194 4.340 0.001 0.000 0.208 273 L C 2.118 179.038 176.870 0.084 0.000 1.077 273 L CA 1.527 56.448 54.840 0.135 0.000 0.747 273 L CB -0.982 41.206 42.059 0.215 0.000 0.896 273 L HN 0.278 nan 8.230 nan 0.000 0.432 274 L N -0.909 120.340 121.223 0.043 0.000 2.109 274 L HA -0.038 4.302 4.340 0.001 0.000 0.207 274 L C 0.810 177.719 176.870 0.066 0.000 1.086 274 L CA 0.913 55.751 54.840 -0.003 0.000 0.760 274 L CB 0.057 42.057 42.059 -0.100 0.000 0.910 274 L HN 0.102 nan 8.230 nan 0.000 0.437 275 I N 0.148 120.775 120.570 0.094 0.000 2.623 275 I HA 0.265 4.436 4.170 0.001 0.000 0.275 275 I C -2.472 173.688 176.117 0.072 0.000 1.108 275 I CA -1.768 59.579 61.300 0.078 0.000 1.120 275 I CB 1.336 39.380 38.000 0.073 0.000 1.249 275 I HN -0.247 nan 8.210 nan 0.000 0.500 276 P HA 0.122 nan 4.420 nan 0.000 0.264 276 P C 0.631 177.958 177.300 0.045 0.000 1.193 276 P CA -0.040 63.091 63.100 0.052 0.000 0.763 276 P CB 0.553 32.277 31.700 0.040 0.000 0.810 277 R N 2.862 123.389 120.500 0.045 0.000 2.261 277 R HA -0.208 4.133 4.340 0.001 0.000 0.236 277 R C 2.069 178.385 176.300 0.025 0.000 1.141 277 R CA 1.044 57.166 56.100 0.036 0.000 1.001 277 R CB -0.328 29.993 30.300 0.035 0.000 0.866 277 R HN 0.480 nan 8.270 nan 0.000 0.468 278 R N 0.934 121.447 120.500 0.020 0.000 2.170 278 R HA -0.133 4.207 4.340 0.001 0.000 0.242 278 R C 0.261 176.563 176.300 0.003 0.000 1.145 278 R CA 1.054 57.158 56.100 0.006 0.000 0.984 278 R CB -0.038 30.263 30.300 0.001 0.000 0.869 278 R HN -0.010 nan 8.270 nan 0.000 0.455 279 I N 0.000 120.584 120.570 0.023 0.000 2.984 279 I HA 0.000 4.170 4.170 0.001 0.000 0.288 279 I CA 0.000 61.334 61.300 0.057 0.000 1.566 279 I CB 0.000 38.040 38.000 0.067 0.000 1.214 279 I HN 0.000 nan 8.210 nan 0.000 0.494