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 2v7n_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLVEXSGGG LVQPGGSLRL ScAASGXFTF RNXXXXXSAM HWVRQAPGKG DATA SEQUENCE LEWVSSIWYX XXSGSNTYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT DATA SEQUENCE AVYYcARFAG GWXXXXXXXX XXXXXXXXXX XXGAYDVWGQ GTLVTVSSAS DATA SEQUENCE TKGPSVFPLA PXXXXXXGGT AALGcLVKDY FPEPVTVSWN SGALTSGVHT DATA SEQUENCE FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI cNVNHKPSNT KVDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.188 176.094 0.156 0.000 1.182 2 V CA 0.000 62.407 62.300 0.178 0.000 1.235 2 V CB 0.000 31.887 31.823 0.107 0.000 1.184 3 Q N 3.673 123.603 119.800 0.217 0.000 2.386 3 Q HA 0.838 5.186 4.340 0.014 0.000 0.274 3 Q C -2.477 173.628 176.000 0.175 0.000 1.011 3 Q CA -0.991 54.905 55.803 0.154 0.000 0.867 3 Q CB 2.822 31.620 28.738 0.101 0.000 1.409 3 Q HN 0.904 nan 8.270 nan 0.000 0.395 4 L N 2.664 123.970 121.223 0.138 0.000 2.406 4 L HA 0.654 5.002 4.340 0.014 0.000 0.272 4 L C -1.220 175.701 176.870 0.086 0.000 0.980 4 L CA -1.032 53.873 54.840 0.107 0.000 0.831 4 L CB 2.441 44.563 42.059 0.106 0.000 1.253 4 L HN 0.559 nan 8.230 nan 0.000 0.406 5 V N 2.738 122.683 119.914 0.051 0.000 2.326 5 V HA 0.317 4.445 4.120 0.014 0.000 0.281 5 V C -0.058 176.077 176.094 0.068 0.000 1.015 5 V CA -0.672 61.665 62.300 0.061 0.000 0.823 5 V CB 1.417 33.262 31.823 0.036 0.000 1.009 5 V HN 0.688 nan 8.190 nan 0.000 0.436 9 G N 0.414 109.212 108.800 -0.003 0.000 2.176 9 G HA2 -0.111 3.857 3.960 0.014 0.000 0.232 9 G HA3 -0.111 3.857 3.960 0.014 0.000 0.232 9 G C 0.590 175.436 174.900 -0.089 0.000 0.986 9 G CA 0.358 45.434 45.100 -0.040 0.000 0.643 9 G HN 1.319 nan 8.290 nan 0.000 0.522 10 G N -0.324 108.423 108.800 -0.088 0.000 2.667 10 G HA2 0.715 4.684 3.960 0.014 0.000 0.250 10 G HA3 0.715 4.684 3.960 0.014 0.000 0.250 10 G C 0.607 175.458 174.900 -0.081 0.000 1.212 10 G CA 0.919 45.950 45.100 -0.115 0.000 0.874 10 G HN 1.714 nan 8.290 nan 0.000 0.561 11 G N -1.354 107.399 108.800 -0.078 0.000 2.317 11 G HA2 0.371 4.339 3.960 0.014 0.000 0.293 11 G HA3 0.371 4.339 3.960 0.014 0.000 0.293 11 G C -1.560 173.322 174.900 -0.030 0.000 1.287 11 G CA -0.904 44.166 45.100 -0.050 0.000 0.850 11 G HN 0.817 nan 8.290 nan 0.000 0.515 12 L N 1.101 122.318 121.223 -0.009 0.000 2.276 12 L HA 0.695 5.044 4.340 0.014 0.000 0.286 12 L C -0.419 176.475 176.870 0.041 0.000 1.061 12 L CA -0.639 54.221 54.840 0.033 0.000 0.807 12 L CB 0.922 43.008 42.059 0.045 0.000 1.177 12 L HN 0.395 nan 8.230 nan 0.000 0.429 13 V N 3.969 123.918 119.914 0.057 0.000 2.823 13 V HA 0.415 4.543 4.120 0.014 0.000 0.312 13 V C -0.298 175.835 176.094 0.064 0.000 1.072 13 V CA -0.932 61.392 62.300 0.041 0.000 0.937 13 V CB 1.895 33.724 31.823 0.009 0.000 1.013 13 V HN 0.733 nan 8.190 nan 0.000 0.430 14 Q N 2.388 122.214 119.800 0.044 0.000 2.260 14 Q HA 0.378 4.727 4.340 0.014 0.000 0.238 14 Q C -2.484 173.530 176.000 0.023 0.000 0.948 14 Q CA -1.711 54.112 55.803 0.033 0.000 0.895 14 Q CB 0.949 29.698 28.738 0.019 0.000 1.218 14 Q HN 0.474 nan 8.270 nan 0.000 0.470 15 P HA -0.076 nan 4.420 nan 0.000 0.267 15 P C 0.426 177.731 177.300 0.009 0.000 1.200 15 P CA 1.069 64.178 63.100 0.016 0.000 0.772 15 P CB 0.366 32.069 31.700 0.006 0.000 0.855 16 G N 1.294 110.101 108.800 0.012 0.000 2.245 16 G HA2 -0.215 3.753 3.960 0.014 0.000 0.264 16 G HA3 -0.215 3.753 3.960 0.014 0.000 0.264 16 G C 0.731 175.634 174.900 0.005 0.000 0.985 16 G CA 0.072 45.176 45.100 0.007 0.000 0.625 16 G HN 0.905 nan 8.290 nan 0.000 0.536 17 G N -0.295 108.508 108.800 0.005 0.000 2.699 17 G HA2 0.535 4.504 3.960 0.014 0.000 0.246 17 G HA3 0.535 4.504 3.960 0.014 0.000 0.246 17 G C 0.232 175.122 174.900 -0.017 0.000 1.219 17 G CA 1.215 46.312 45.100 -0.005 0.000 0.866 17 G HN 1.551 nan 8.290 nan 0.000 0.572 18 S N -1.090 114.588 115.700 -0.037 0.000 2.570 18 S HA 0.727 5.206 4.470 0.014 0.000 0.286 18 S C -1.382 173.160 174.600 -0.097 0.000 1.099 18 S CA -0.721 57.440 58.200 -0.065 0.000 0.913 18 S CB 1.665 64.831 63.200 -0.057 0.000 1.085 18 S HN 0.504 nan 8.310 nan 0.000 0.480 19 L N 2.432 123.562 121.223 -0.156 0.000 2.434 19 L HA 0.640 4.988 4.340 0.014 0.000 0.260 19 L C -0.559 176.181 176.870 -0.215 0.000 0.983 19 L CA -0.358 54.372 54.840 -0.182 0.000 0.820 19 L CB 2.195 44.113 42.059 -0.236 0.000 1.361 19 L HN 0.885 nan 8.230 nan 0.000 0.410 20 R N 3.437 123.839 120.500 -0.164 0.000 2.337 20 R HA 0.629 4.978 4.340 0.014 0.000 0.319 20 R C -1.379 174.849 176.300 -0.121 0.000 0.954 20 R CA -0.540 55.474 56.100 -0.144 0.000 0.840 20 R CB 0.759 31.014 30.300 -0.075 0.000 1.164 20 R HN 0.632 nan 8.270 nan 0.000 0.472 21 L N 2.494 123.584 121.223 -0.221 0.000 2.375 21 L HA 0.393 4.741 4.340 0.014 0.000 0.271 21 L C -0.037 176.891 176.870 0.096 0.000 1.107 21 L CA -0.291 54.438 54.840 -0.185 0.000 0.806 21 L CB 1.806 43.516 42.059 -0.581 0.000 1.146 21 L HN 0.644 nan 8.230 nan 0.000 0.447 22 S N 0.726 116.536 115.700 0.182 0.000 2.542 22 S HA 0.413 4.891 4.470 0.014 0.000 0.293 22 S C -1.120 173.607 174.600 0.211 0.000 1.089 22 S CA -0.556 57.749 58.200 0.175 0.000 0.961 22 S CB 2.040 65.302 63.200 0.103 0.000 1.062 22 S HN 0.708 nan 8.310 nan 0.000 0.483 23 c N 3.493 122.120 118.600 0.046 0.000 2.534 23 c HA 0.773 5.352 4.570 0.014 0.000 0.309 23 c C 0.198 174.184 174.090 -0.172 0.000 1.072 23 c CA -0.527 55.786 56.329 -0.026 0.000 1.441 23 c CB -1.467 40.939 42.510 -0.173 0.000 1.906 23 c HN 0.955 nan 8.230 nan 0.000 0.429 24 A N 4.604 127.343 122.820 -0.135 0.000 2.354 24 A HA 0.710 5.039 4.320 0.014 0.000 0.281 24 A C 0.483 177.967 177.584 -0.168 0.000 1.174 24 A CA 0.297 52.216 52.037 -0.197 0.000 0.828 24 A CB 0.308 19.233 19.000 -0.125 0.000 1.099 24 A HN 1.685 nan 8.150 nan 0.000 0.516 25 A N 2.831 125.471 122.820 -0.301 0.000 2.312 25 A HA 0.826 5.155 4.320 0.014 0.000 0.328 25 A C 0.326 177.772 177.584 -0.229 0.000 1.158 25 A CA 0.159 52.074 52.037 -0.203 0.000 0.821 25 A CB 0.629 19.457 19.000 -0.287 0.000 1.170 25 A HN 2.027 nan 8.150 nan 0.000 0.490 26 S N 0.185 115.826 115.700 -0.099 0.000 2.570 26 S HA 0.881 5.360 4.470 0.014 0.000 0.270 26 S C -0.082 174.539 174.600 0.034 0.000 1.149 26 S CA 0.004 58.146 58.200 -0.097 0.000 0.837 26 S CB 0.944 64.113 63.200 -0.052 0.000 1.124 26 S HN 2.786 nan 8.310 nan 0.000 0.465 30 T N 2.796 117.446 114.554 0.161 0.000 3.462 30 T HA 0.086 4.444 4.350 0.014 0.000 0.257 30 T C 0.703 175.421 174.700 0.031 0.000 1.015 30 T CA 0.090 62.218 62.100 0.048 0.000 1.135 30 T CB -0.735 68.173 68.868 0.066 0.000 1.061 30 T HN 0.562 nan 8.240 nan 0.000 0.772 31 F N 3.736 123.435 119.950 -0.417 0.000 2.126 31 F HA -0.188 4.347 4.527 0.014 0.000 0.299 31 F C 2.313 178.113 175.800 0.001 0.000 1.096 31 F CA 1.303 59.118 58.000 -0.308 0.000 1.255 31 F CB -0.059 38.706 39.000 -0.391 0.000 0.997 31 F HN 0.430 nan 8.300 nan 0.000 0.479 32 R N 0.312 120.843 120.500 0.052 0.000 2.241 32 R HA -0.050 4.299 4.340 0.014 0.000 0.224 32 R C 0.509 176.846 176.300 0.062 0.000 1.101 32 R CA 1.217 57.340 56.100 0.039 0.000 0.995 32 R CB -1.114 29.251 30.300 0.109 0.000 0.870 32 R HN 0.366 nan 8.270 nan 0.000 0.463 40 A N 4.007 126.849 122.820 0.037 0.000 2.462 40 A HA 0.702 5.030 4.320 0.014 0.000 0.243 40 A C -0.210 177.493 177.584 0.198 0.000 1.076 40 A CA 0.134 52.277 52.037 0.177 0.000 0.773 40 A CB 0.038 19.205 19.000 0.279 0.000 1.010 40 A HN 0.623 nan 8.150 nan 0.000 0.493 41 M N 2.127 121.882 119.600 0.258 0.000 2.395 41 M HA 0.415 4.904 4.480 0.014 0.000 0.307 41 M C -0.587 175.919 176.300 0.343 0.000 1.091 41 M CA -0.028 55.388 55.300 0.193 0.000 0.919 41 M CB 1.643 34.277 32.600 0.056 0.000 1.662 41 M HN 0.885 nan 8.290 nan 0.000 0.440 42 H N -0.136 118.911 119.070 -0.038 0.000 2.894 42 H HA 0.479 5.043 4.556 0.014 0.000 0.368 42 H C -1.531 173.654 175.328 -0.238 0.000 1.181 42 H CA -0.695 55.360 56.048 0.012 0.000 1.146 42 H CB 2.369 32.272 29.762 0.234 0.000 1.839 42 H HN 0.634 nan 8.280 nan 0.000 0.557 43 W N 1.382 122.747 121.300 0.109 0.000 2.529 43 W HA 0.503 5.173 4.660 0.016 0.000 0.321 43 W C -0.982 175.512 176.519 -0.040 0.000 1.047 43 W CA -0.523 56.845 57.345 0.039 0.000 1.216 43 W CB 1.682 31.186 29.460 0.073 0.000 1.357 43 W HN 0.126 nan 8.180 nan 0.000 0.489 44 V N 4.395 124.460 119.914 0.252 0.000 2.709 44 V HA 0.603 4.731 4.120 0.014 0.000 0.308 44 V C -0.170 176.046 176.094 0.204 0.000 1.062 44 V CA -1.238 61.174 62.300 0.187 0.000 0.901 44 V CB 1.697 33.593 31.823 0.122 0.000 1.003 44 V HN 0.624 nan 8.190 nan 0.000 0.425 45 R N 3.183 123.703 120.500 0.033 0.000 2.912 45 R HA 0.839 5.188 4.340 0.014 0.000 0.262 45 R C -1.116 175.190 176.300 0.010 0.000 1.057 45 R CA -0.996 54.990 56.100 -0.191 0.000 0.981 45 R CB 2.321 32.117 30.300 -0.840 0.000 1.201 45 R HN 0.597 nan 8.270 nan 0.000 0.484 46 Q N 1.134 120.930 119.800 -0.007 0.000 2.444 46 Q HA 0.431 4.779 4.340 0.014 0.000 0.251 46 Q C -1.399 174.633 176.000 0.054 0.000 0.939 46 Q CA -0.471 55.386 55.803 0.090 0.000 0.740 46 Q CB 2.123 30.993 28.738 0.220 0.000 1.308 46 Q HN 0.829 nan 8.270 nan 0.000 0.461 47 A N 4.491 127.344 122.820 0.056 0.000 2.386 47 A HA 0.497 4.826 4.320 0.014 0.000 0.248 47 A C -2.296 175.338 177.584 0.084 0.000 1.082 47 A CA -1.051 51.030 52.037 0.074 0.000 0.789 47 A CB -0.134 18.910 19.000 0.072 0.000 1.025 47 A HN 0.541 nan 8.150 nan 0.000 0.490 48 P HA 0.189 nan 4.420 nan 0.000 0.261 48 P C 0.938 178.290 177.300 0.087 0.000 1.183 48 P CA 1.973 65.130 63.100 0.096 0.000 0.761 48 P CB 0.373 32.142 31.700 0.115 0.000 0.785 49 G N 1.473 110.321 108.800 0.081 0.000 2.168 49 G HA2 -0.290 3.679 3.960 0.014 0.000 0.257 49 G HA3 -0.290 3.679 3.960 0.014 0.000 0.257 49 G C 0.207 175.146 174.900 0.065 0.000 0.997 49 G CA 0.501 45.644 45.100 0.071 0.000 0.708 49 G HN 0.507 nan 8.290 nan 0.000 0.520 50 K N -0.756 119.685 120.400 0.069 0.000 2.312 50 K HA 0.756 5.084 4.320 0.014 0.000 0.236 50 K C 1.180 177.821 176.600 0.069 0.000 1.079 50 K CA 0.118 56.444 56.287 0.065 0.000 0.900 50 K CB 0.834 33.373 32.500 0.066 0.000 1.297 50 K HN 0.339 nan 8.250 nan 0.000 0.498 51 G N -0.119 108.723 108.800 0.069 0.000 2.510 51 G HA2 0.360 4.328 3.960 0.014 0.000 0.280 51 G HA3 0.360 4.328 3.960 0.014 0.000 0.280 51 G C -0.633 174.327 174.900 0.099 0.000 1.386 51 G CA -0.766 44.378 45.100 0.074 0.000 1.047 51 G HN 0.359 nan 8.290 nan 0.000 0.527 52 L N 0.089 121.380 121.223 0.113 0.000 2.456 52 L HA 0.297 4.646 4.340 0.014 0.000 0.272 52 L C 0.385 177.359 176.870 0.174 0.000 1.189 52 L CA 0.314 55.252 54.840 0.163 0.000 0.846 52 L CB 0.740 42.909 42.059 0.184 0.000 1.111 52 L HN 0.476 nan 8.230 nan 0.000 0.475 53 E N 2.725 123.034 120.200 0.182 0.000 2.283 53 E HA 0.098 4.456 4.350 0.014 0.000 0.258 53 E C -1.480 175.258 176.600 0.230 0.000 0.893 53 E CA -0.733 55.778 56.400 0.185 0.000 0.798 53 E CB 1.353 31.118 29.700 0.108 0.000 1.242 53 E HN 0.481 nan 8.360 nan 0.000 0.414 54 W N 5.630 127.007 121.300 0.128 0.000 2.251 54 W HA 0.126 4.795 4.660 0.015 0.000 0.327 54 W C -0.276 176.326 176.519 0.138 0.000 1.361 54 W CA 0.131 57.561 57.345 0.141 0.000 1.234 54 W CB 0.824 30.381 29.460 0.162 0.000 1.212 54 W HN 0.331 nan 8.180 nan 0.000 0.557 55 V N 3.939 123.451 119.914 -0.670 0.000 2.806 55 V HA 0.159 4.288 4.120 0.014 0.000 0.239 55 V C 0.410 175.813 176.094 -1.150 0.000 1.113 55 V CA 1.149 63.076 62.300 -0.622 0.000 1.137 55 V CB 0.274 32.044 31.823 -0.087 0.000 0.865 55 V HN 0.602 nan 8.190 nan 0.000 0.482 56 S N -1.035 113.957 115.700 -1.180 0.000 2.578 56 S HA 0.604 5.083 4.470 0.014 0.000 0.272 56 S C -1.380 173.103 174.600 -0.194 0.000 1.145 56 S CA -0.218 57.563 58.200 -0.698 0.000 0.835 56 S CB 1.988 65.037 63.200 -0.251 0.000 1.104 56 S HN 0.327 nan 8.310 nan 0.000 0.458 57 S N 2.239 117.906 115.700 -0.055 0.000 2.570 57 S HA 0.816 5.294 4.470 0.014 0.000 0.286 57 S C -1.191 173.437 174.600 0.048 0.000 1.099 57 S CA -0.750 57.334 58.200 -0.193 0.000 0.913 57 S CB 1.686 64.507 63.200 -0.631 0.000 1.085 57 S HN 0.879 nan 8.310 nan 0.000 0.480 58 I N 1.276 121.956 120.570 0.183 0.000 2.607 58 I HA 0.490 4.669 4.170 0.014 0.000 0.290 58 I C -1.488 174.881 176.117 0.421 0.000 1.129 58 I CA -0.611 60.842 61.300 0.255 0.000 1.042 58 I CB 1.078 39.192 38.000 0.189 0.000 1.242 58 I HN 0.686 nan 8.210 nan 0.000 0.421 59 W N 5.756 127.145 121.300 0.147 0.000 1.992 59 W HA 0.170 4.839 4.660 0.014 0.000 0.360 59 W C 0.358 176.944 176.519 0.110 0.000 1.369 59 W CA -0.210 57.245 57.345 0.184 0.000 1.403 59 W CB -0.242 29.350 29.460 0.220 0.000 1.215 59 W HN 0.434 nan 8.180 nan 0.000 0.643 65 G N 2.013 110.763 108.800 -0.083 0.000 2.279 65 G HA2 -0.269 3.699 3.960 0.014 0.000 0.223 65 G HA3 -0.269 3.699 3.960 0.014 0.000 0.223 65 G C 0.534 175.433 174.900 -0.003 0.000 1.015 65 G CA 0.509 45.611 45.100 0.003 0.000 0.621 65 G HN 1.825 nan 8.290 nan 0.000 0.506 66 S N 0.712 116.382 115.700 -0.049 0.000 2.641 66 S HA 0.334 4.812 4.470 0.014 0.000 0.251 66 S C 0.704 175.183 174.600 -0.203 0.000 1.332 66 S CA 1.043 59.179 58.200 -0.107 0.000 0.968 66 S CB 0.120 63.252 63.200 -0.113 0.000 0.987 66 S HN 1.454 nan 8.310 nan 0.000 0.587 67 N N 0.330 118.800 118.700 -0.384 0.000 2.666 67 N HA -0.143 4.605 4.740 0.014 0.000 0.274 67 N C -0.262 175.126 175.510 -0.203 0.000 1.043 67 N CA 1.181 53.912 53.050 -0.531 0.000 0.782 67 N CB -1.648 36.002 38.487 -1.394 0.000 0.912 67 N HN 0.954 nan 8.380 nan 0.000 0.556 68 T N -1.651 112.811 114.554 -0.153 0.000 2.832 68 T HA 0.511 4.870 4.350 0.014 0.000 0.296 68 T C -0.059 174.536 174.700 -0.174 0.000 0.968 68 T CA -0.399 61.661 62.100 -0.068 0.000 1.107 68 T CB 0.897 69.751 68.868 -0.022 0.000 0.916 68 T HN 0.241 nan 8.240 nan 0.000 0.517 69 Y N 1.058 121.197 120.300 -0.269 0.000 2.524 69 Y HA 0.632 5.190 4.550 0.014 0.000 0.344 69 Y C -0.663 175.020 175.900 -0.360 0.000 1.012 69 Y CA -1.410 56.650 58.100 -0.067 0.000 1.068 69 Y CB 2.026 40.593 38.460 0.179 0.000 1.249 69 Y HN 0.646 nan 8.280 nan 0.000 0.468 70 Y N -0.074 120.410 120.300 0.306 0.000 2.562 70 Y HA 0.655 5.214 4.550 0.014 0.000 0.345 70 Y C -0.171 175.733 175.900 0.007 0.000 1.045 70 Y CA -1.619 56.479 58.100 -0.003 0.000 1.028 70 Y CB 1.584 40.041 38.460 -0.005 0.000 1.297 70 Y HN 0.674 nan 8.280 nan 0.000 0.463 71 A N 1.151 123.901 122.820 -0.117 0.000 2.425 71 A HA 0.157 4.486 4.320 0.014 0.000 0.249 71 A C 0.775 178.413 177.584 0.089 0.000 1.084 71 A CA -0.230 51.854 52.037 0.079 0.000 0.781 71 A CB 0.107 19.093 19.000 -0.023 0.000 1.019 71 A HN 0.904 nan 8.150 nan 0.000 0.490 72 D N 1.483 121.956 120.400 0.121 0.000 2.133 72 D HA -0.204 4.444 4.640 0.014 0.000 0.192 72 D C 2.313 178.602 176.300 -0.017 0.000 1.001 72 D CA 2.285 56.320 54.000 0.058 0.000 0.844 72 D CB -0.351 40.488 40.800 0.065 0.000 0.944 72 D HN 0.720 nan 8.370 nan 0.000 0.447 73 S N -0.070 115.612 115.700 -0.030 0.000 2.440 73 S HA -0.142 4.336 4.470 0.014 0.000 0.238 73 S C 1.996 176.465 174.600 -0.217 0.000 1.010 73 S CA 1.467 59.612 58.200 -0.093 0.000 0.972 73 S CB -0.359 62.801 63.200 -0.067 0.000 0.774 73 S HN 0.298 nan 8.310 nan 0.000 0.501 74 V N -2.579 117.177 119.914 -0.265 0.000 3.556 74 V HA 0.450 4.579 4.120 0.014 0.000 0.287 74 V C 0.389 176.257 176.094 -0.377 0.000 1.422 74 V CA -0.314 61.661 62.300 -0.542 0.000 1.038 74 V CB -0.628 30.687 31.823 -0.847 0.000 0.850 74 V HN 0.262 nan 8.190 nan 0.000 0.437 75 K N 1.901 122.172 120.400 -0.215 0.000 2.489 75 K HA 0.446 4.774 4.320 0.014 0.000 0.278 75 K C 1.240 177.693 176.600 -0.246 0.000 1.000 75 K CA 1.655 57.782 56.287 -0.267 0.000 1.012 75 K CB 0.317 32.744 32.500 -0.121 0.000 0.903 75 K HN 0.943 nan 8.250 nan 0.000 0.485 76 G N 3.706 112.336 108.800 -0.285 0.000 2.284 76 G HA2 -0.286 3.682 3.960 0.014 0.000 0.230 76 G HA3 -0.286 3.682 3.960 0.014 0.000 0.230 76 G C 1.009 175.823 174.900 -0.143 0.000 1.021 76 G CA 0.418 45.410 45.100 -0.181 0.000 0.619 76 G HN 0.627 nan 8.290 nan 0.000 0.510 77 R N -1.235 119.172 120.500 -0.154 0.000 2.276 77 R HA 0.387 4.736 4.340 0.014 0.000 0.195 77 R C 0.175 176.610 176.300 0.225 0.000 0.908 77 R CA 0.145 56.234 56.100 -0.018 0.000 1.083 77 R CB 0.378 30.623 30.300 -0.091 0.000 1.182 77 R HN 0.237 nan 8.270 nan 0.000 0.608 78 F N 1.420 121.277 119.950 -0.155 0.000 2.422 78 F HA 0.411 4.946 4.527 0.013 0.000 0.333 78 F C 0.277 176.008 175.800 -0.115 0.000 1.095 78 F CA -1.033 56.909 58.000 -0.096 0.000 1.038 78 F CB 1.777 40.773 39.000 -0.007 0.000 1.156 78 F HN -0.265 nan 8.300 nan 0.000 0.483 79 T N 4.381 119.051 114.554 0.194 0.000 2.841 79 T HA 0.466 4.824 4.350 0.014 0.000 0.285 79 T C -0.380 174.525 174.700 0.341 0.000 0.991 79 T CA -0.448 61.823 62.100 0.284 0.000 0.966 79 T CB 1.757 70.702 68.868 0.129 0.000 0.962 79 T HN 0.488 nan 8.240 nan 0.000 0.438 80 I N 3.640 124.489 120.570 0.466 0.000 2.428 80 I HA 0.593 4.771 4.170 0.014 0.000 0.289 80 I C 0.219 176.517 176.117 0.301 0.000 1.019 80 I CA 0.247 61.752 61.300 0.341 0.000 1.351 80 I CB 0.578 38.738 38.000 0.266 0.000 1.412 80 I HN 0.836 nan 8.210 nan 0.000 0.513 81 S N 7.162 123.073 115.700 0.352 0.000 2.705 81 S HA 0.761 5.240 4.470 0.014 0.000 0.280 81 S C -0.987 173.864 174.600 0.419 0.000 1.174 81 S CA -1.031 57.358 58.200 0.315 0.000 0.823 81 S CB 2.091 65.433 63.200 0.236 0.000 1.162 81 S HN 0.849 nan 8.310 nan 0.000 0.487 82 R N -0.100 120.628 120.500 0.381 0.000 2.707 82 R HA 0.633 4.982 4.340 0.014 0.000 0.272 82 R C -2.232 174.309 176.300 0.402 0.000 1.011 82 R CA -0.700 55.651 56.100 0.419 0.000 0.893 82 R CB 1.485 31.997 30.300 0.353 0.000 1.233 82 R HN 0.594 nan 8.270 nan 0.000 0.464 83 D N 1.212 121.858 120.400 0.409 0.000 2.438 83 D HA 0.226 4.874 4.640 0.014 0.000 0.257 83 D C -0.239 176.203 176.300 0.237 0.000 1.148 83 D CA -0.394 53.791 54.000 0.308 0.000 0.902 83 D CB 0.858 41.862 40.800 0.339 0.000 1.062 83 D HN 0.696 nan 8.370 nan 0.000 0.518 84 N N 0.430 119.288 118.700 0.264 0.000 2.205 84 N HA -0.181 4.567 4.740 0.014 0.000 0.186 84 N C 1.769 177.363 175.510 0.139 0.000 1.015 84 N CA 1.123 54.345 53.050 0.288 0.000 0.862 84 N CB 0.283 38.907 38.487 0.228 0.000 0.986 84 N HN 0.344 nan 8.380 nan 0.000 0.429 85 S N 0.503 116.262 115.700 0.098 0.000 2.447 85 S HA -0.015 4.463 4.470 0.014 0.000 0.233 85 S C 1.214 175.823 174.600 0.016 0.000 1.006 85 S CA 0.778 59.009 58.200 0.052 0.000 0.957 85 S CB 0.127 63.358 63.200 0.051 0.000 0.773 85 S HN 0.194 nan 8.310 nan 0.000 0.507 86 K N 0.747 121.149 120.400 0.004 0.000 2.414 86 K HA 0.284 4.613 4.320 0.014 0.000 0.204 86 K C -0.184 176.298 176.600 -0.196 0.000 1.026 86 K CA -0.236 56.020 56.287 -0.052 0.000 1.108 86 K CB -0.232 32.272 32.500 0.007 0.000 0.855 86 K HN 0.204 nan 8.250 nan 0.000 0.517 87 N N 1.600 120.133 118.700 -0.279 0.000 2.721 87 N HA -0.126 4.622 4.740 0.014 0.000 0.249 87 N C -1.227 173.595 175.510 -1.148 0.000 1.072 87 N CA 1.069 53.691 53.050 -0.713 0.000 0.710 87 N CB -1.134 37.063 38.487 -0.483 0.000 0.993 87 N HN 0.195 nan 8.380 nan 0.000 0.547 88 T N 0.204 114.273 114.554 -0.809 0.000 2.861 88 T HA 0.575 4.934 4.350 0.014 0.000 0.287 88 T C -0.285 174.148 174.700 -0.445 0.000 1.003 88 T CA -0.628 61.077 62.100 -0.657 0.000 0.977 88 T CB 2.243 70.804 68.868 -0.512 0.000 0.996 88 T HN 0.173 nan 8.240 nan 0.000 0.448 89 L N 3.709 124.727 121.223 -0.342 0.000 2.309 89 L HA 0.705 5.053 4.340 0.014 0.000 0.282 89 L C -1.705 175.090 176.870 -0.125 0.000 1.036 89 L CA -0.391 54.433 54.840 -0.027 0.000 0.806 89 L CB 0.543 42.641 42.059 0.065 0.000 1.220 89 L HN 0.616 nan 8.230 nan 0.000 0.429 90 Y N 4.465 125.034 120.300 0.449 0.000 2.570 90 Y HA 0.699 5.257 4.550 0.013 0.000 0.345 90 Y C -0.915 175.228 175.900 0.404 0.000 1.014 90 Y CA -0.951 57.385 58.100 0.393 0.000 1.063 90 Y CB 1.894 40.462 38.460 0.179 0.000 1.272 90 Y HN 0.483 nan 8.280 nan 0.000 0.477 91 L N 2.543 123.843 121.223 0.128 0.000 2.406 91 L HA 0.474 4.822 4.340 0.014 0.000 0.270 91 L C -1.066 175.633 176.870 -0.286 0.000 0.982 91 L CA -0.687 53.964 54.840 -0.314 0.000 0.843 91 L CB 1.515 42.847 42.059 -1.212 0.000 1.225 91 L HN 0.668 nan 8.230 nan 0.000 0.412 92 Q N 4.933 124.643 119.800 -0.150 0.000 2.294 92 Q HA 0.543 4.891 4.340 0.014 0.000 0.257 92 Q C -1.305 174.520 176.000 -0.291 0.000 0.955 92 Q CA 0.414 56.114 55.803 -0.171 0.000 0.936 92 Q CB 0.930 29.625 28.738 -0.071 0.000 1.188 92 Q HN 0.657 nan 8.270 nan 0.000 0.420 93 M N 4.404 123.770 119.600 -0.390 0.000 2.044 93 M HA 0.461 4.950 4.480 0.014 0.000 0.333 93 M C -0.936 175.262 176.300 -0.170 0.000 1.004 93 M CA -0.656 54.317 55.300 -0.544 0.000 0.954 93 M CB 1.121 33.193 32.600 -0.880 0.000 1.468 93 M HN 0.470 nan 8.290 nan 0.000 0.414 94 N N 0.790 119.512 118.700 0.037 0.000 2.362 94 N HA 0.473 5.222 4.740 0.014 0.000 0.299 94 N C -0.347 175.224 175.510 0.102 0.000 1.170 94 N CA -0.444 52.632 53.050 0.044 0.000 0.825 94 N CB 1.908 40.405 38.487 0.017 0.000 1.299 94 N HN 0.661 nan 8.380 nan 0.000 0.502 95 S N -0.761 114.968 115.700 0.048 0.000 3.783 95 S HA -0.176 4.302 4.470 0.014 0.000 0.360 95 S C 0.132 174.772 174.600 0.067 0.000 1.006 95 S CA 0.084 58.307 58.200 0.039 0.000 1.115 95 S CB -1.989 61.221 63.200 0.017 0.000 0.893 95 S HN 0.472 nan 8.310 nan 0.000 0.475 96 L N 0.952 122.222 121.223 0.079 0.000 2.439 96 L HA 0.378 4.726 4.340 0.014 0.000 0.269 96 L C 1.008 177.919 176.870 0.069 0.000 1.179 96 L CA 0.256 55.162 54.840 0.110 0.000 0.828 96 L CB 0.431 42.533 42.059 0.071 0.000 1.106 96 L HN 0.350 nan 8.230 nan 0.000 0.467 97 R N 1.638 122.185 120.500 0.078 0.000 2.807 97 R HA 0.495 4.844 4.340 0.014 0.000 0.276 97 R C 0.627 176.968 176.300 0.068 0.000 0.979 97 R CA -0.427 55.704 56.100 0.050 0.000 0.928 97 R CB 1.415 31.729 30.300 0.024 0.000 1.191 97 R HN 0.675 nan 8.270 nan 0.000 0.471 98 A N 1.692 124.542 122.820 0.051 0.000 1.927 98 A HA -0.250 4.078 4.320 0.014 0.000 0.220 98 A C 1.211 178.842 177.584 0.080 0.000 1.185 98 A CA 1.911 53.984 52.037 0.061 0.000 0.639 98 A CB -0.475 18.546 19.000 0.035 0.000 0.820 98 A HN 0.834 nan 8.150 nan 0.000 0.451 99 E N 0.547 120.786 120.200 0.066 0.000 2.511 99 E HA -0.003 4.355 4.350 0.014 0.000 0.196 99 E C 0.429 177.094 176.600 0.108 0.000 1.066 99 E CA 0.720 57.163 56.400 0.072 0.000 0.871 99 E CB -0.083 29.643 29.700 0.044 0.000 0.863 99 E HN 0.551 nan 8.360 nan 0.000 0.520 100 D N 0.338 120.827 120.400 0.147 0.000 2.339 100 D HA -0.007 4.641 4.640 0.014 0.000 0.217 100 D C -0.107 176.374 176.300 0.303 0.000 1.050 100 D CA 0.312 54.467 54.000 0.258 0.000 0.856 100 D CB 0.139 41.125 40.800 0.309 0.000 0.922 100 D HN 0.030 nan 8.370 nan 0.000 0.518 101 T N 1.722 116.399 114.554 0.205 0.000 2.758 101 T HA 0.392 4.750 4.350 0.014 0.000 0.281 101 T C 0.225 175.052 174.700 0.211 0.000 0.963 101 T CA 0.122 62.339 62.100 0.195 0.000 1.201 101 T CB 0.469 69.433 68.868 0.159 0.000 0.906 101 T HN 0.142 nan 8.240 nan 0.000 0.528 102 A N 3.243 126.226 122.820 0.272 0.000 2.567 102 A HA 0.580 4.908 4.320 0.014 0.000 0.291 102 A C -0.938 176.786 177.584 0.233 0.000 1.048 102 A CA -0.826 51.327 52.037 0.194 0.000 0.661 102 A CB 0.842 19.870 19.000 0.047 0.000 1.288 102 A HN 0.522 nan 8.150 nan 0.000 0.424 103 V N 1.486 121.437 119.914 0.061 0.000 2.455 103 V HA 0.345 4.474 4.120 0.014 0.000 0.273 103 V C -1.053 174.963 176.094 -0.130 0.000 1.045 103 V CA 0.229 62.500 62.300 -0.048 0.000 0.976 103 V CB 0.276 31.960 31.823 -0.232 0.000 0.993 103 V HN 0.626 nan 8.190 nan 0.000 0.475 104 Y N 4.769 124.960 120.300 -0.182 0.000 2.335 104 Y HA 0.503 5.062 4.550 0.014 0.000 0.339 104 Y C -0.161 175.761 175.900 0.036 0.000 0.987 104 Y CA -0.860 57.231 58.100 -0.015 0.000 1.140 104 Y CB 0.962 39.410 38.460 -0.021 0.000 1.173 104 Y HN 0.527 nan 8.280 nan 0.000 0.486 105 Y N 2.377 122.925 120.300 0.414 0.000 2.330 105 Y HA 0.444 5.003 4.550 0.015 0.000 0.336 105 Y C 0.463 176.510 175.900 0.244 0.000 1.036 105 Y CA -1.069 57.243 58.100 0.353 0.000 1.125 105 Y CB 0.978 39.670 38.460 0.388 0.000 1.194 105 Y HN 0.670 nan 8.280 nan 0.000 0.469 106 c N 1.185 119.859 118.600 0.123 0.000 2.364 106 c HA 0.987 5.565 4.570 0.014 0.000 0.356 106 c C 0.039 173.937 174.090 -0.321 0.000 1.201 106 c CA -0.748 55.312 56.329 -0.449 0.000 2.227 106 c CB 0.106 42.008 42.510 -1.014 0.000 2.387 106 c HN 0.974 nan 8.230 nan 0.000 0.546 107 A N 2.676 125.219 122.820 -0.462 0.000 2.520 107 A HA 0.743 5.072 4.320 0.014 0.000 0.298 107 A C -0.519 176.887 177.584 -0.298 0.000 1.051 107 A CA -0.552 51.145 52.037 -0.566 0.000 0.690 107 A CB 1.099 19.302 19.000 -1.328 0.000 1.281 107 A HN 0.954 nan 8.150 nan 0.000 0.402 108 R N 1.619 121.979 120.500 -0.235 0.000 2.401 108 R HA 0.233 4.581 4.340 0.014 0.000 0.299 108 R C -1.560 174.694 176.300 -0.077 0.000 1.064 108 R CA -0.100 55.907 56.100 -0.154 0.000 1.000 108 R CB 0.101 30.181 30.300 -0.367 0.000 0.973 108 R HN 0.619 nan 8.270 nan 0.000 0.438 109 F N 3.760 123.581 119.950 -0.214 0.000 2.385 109 F HA 0.414 4.950 4.527 0.014 0.000 0.360 109 F C 0.089 175.725 175.800 -0.274 0.000 1.122 109 F CA -0.557 57.233 58.000 -0.350 0.000 1.090 109 F CB 1.469 40.034 39.000 -0.724 0.000 1.150 109 F HN 0.621 nan 8.300 nan 0.000 0.472 110 A N 4.717 126.979 122.820 -0.931 0.000 2.390 110 A HA 0.539 4.867 4.320 0.014 0.000 0.232 110 A C 1.427 178.527 177.584 -0.807 0.000 1.233 110 A CA 0.311 51.938 52.037 -0.684 0.000 0.907 110 A CB -1.116 17.671 19.000 -0.355 0.000 0.967 110 A HN 1.491 nan 8.150 nan 0.000 0.512 111 G N -0.034 107.809 108.800 -1.594 0.000 2.596 111 G HA2 -0.199 3.770 3.960 0.014 0.000 0.295 111 G HA3 -0.199 3.770 3.960 0.014 0.000 0.295 111 G C 1.370 176.035 174.900 -0.392 0.000 1.240 111 G CA 0.344 44.872 45.100 -0.953 0.000 0.985 111 G HN 1.341 nan 8.290 nan 0.000 0.555 112 G N -0.844 107.828 108.800 -0.213 0.000 2.501 112 G HA2 0.100 4.068 3.960 0.014 0.000 0.220 112 G HA3 0.100 4.068 3.960 0.014 0.000 0.220 112 G C 0.785 175.514 174.900 -0.285 0.000 1.114 112 G CA 1.261 46.229 45.100 -0.221 0.000 0.757 112 G HN 0.515 nan 8.290 nan 0.000 0.559 135 A N 0.005 122.648 122.820 -0.295 0.000 5.578 135 A HA -0.247 4.082 4.320 0.014 0.000 0.312 135 A C 0.225 177.641 177.584 -0.279 0.000 1.861 135 A CA 1.405 53.256 52.037 -0.309 0.000 0.719 135 A CB -1.285 17.637 19.000 -0.130 0.000 1.323 135 A HN 1.157 nan 8.150 nan 0.000 0.387 136 Y N 2.013 122.343 120.300 0.049 0.000 2.636 136 Y HA 0.314 4.873 4.550 0.015 0.000 0.341 136 Y C 1.358 177.260 175.900 0.003 0.000 1.169 136 Y CA 0.068 58.109 58.100 -0.099 0.000 1.498 136 Y CB 0.130 38.465 38.460 -0.208 0.000 1.362 136 Y HN 0.602 nan 8.280 nan 0.000 0.494 137 D N -0.498 119.916 120.400 0.023 0.000 2.354 137 D HA 0.031 4.679 4.640 0.014 0.000 0.209 137 D C -0.110 176.229 176.300 0.064 0.000 1.015 137 D CA 0.481 54.519 54.000 0.063 0.000 0.867 137 D CB 0.312 41.090 40.800 -0.037 0.000 0.933 137 D HN 0.156 nan 8.370 nan 0.000 0.520 138 V N 0.695 120.565 119.914 -0.074 0.000 2.487 138 V HA 0.412 4.540 4.120 0.014 0.000 0.298 138 V C -1.249 174.783 176.094 -0.103 0.000 1.028 138 V CA -0.922 61.348 62.300 -0.050 0.000 0.860 138 V CB 1.630 33.324 31.823 -0.215 0.000 0.991 138 V HN 0.009 nan 8.190 nan 0.000 0.427 139 W N 1.976 123.263 121.300 -0.021 0.000 2.736 139 W HA 0.743 5.411 4.660 0.013 0.000 0.335 139 W C 0.705 177.250 176.519 0.043 0.000 1.059 139 W CA -0.374 56.960 57.345 -0.017 0.000 1.226 139 W CB 1.859 31.269 29.460 -0.084 0.000 1.416 139 W HN 0.796 nan 8.180 nan 0.000 0.505 140 G N 1.208 110.194 108.800 0.310 0.000 2.653 140 G HA2 0.179 4.148 3.960 0.014 0.000 0.265 140 G HA3 0.179 4.148 3.960 0.014 0.000 0.265 140 G C 0.637 175.780 174.900 0.405 0.000 1.237 140 G CA -0.342 44.935 45.100 0.295 0.000 0.946 140 G HN 0.559 nan 8.290 nan 0.000 0.522 141 Q N -0.434 119.553 119.800 0.311 0.000 2.424 141 Q HA 0.275 4.623 4.340 0.014 0.000 0.204 141 Q C 0.846 177.051 176.000 0.341 0.000 0.933 141 Q CA 0.949 56.932 55.803 0.299 0.000 0.929 141 Q CB -0.013 28.830 28.738 0.174 0.000 1.037 141 Q HN 1.739 nan 8.270 nan 0.000 0.511 142 G N 0.399 109.359 108.800 0.268 0.000 2.690 142 G HA2 -0.144 3.825 3.960 0.014 0.000 0.686 142 G HA3 -0.144 3.825 3.960 0.014 0.000 0.686 142 G C -1.072 173.828 174.900 0.000 0.000 1.277 142 G CA -0.169 44.870 45.100 -0.103 0.000 0.799 142 G HN 0.349 nan 8.290 nan 0.000 0.613 143 T N 0.049 114.599 114.554 -0.007 0.000 2.971 143 T HA 0.598 4.957 4.350 0.014 0.000 0.304 143 T C -0.406 174.299 174.700 0.009 0.000 1.038 143 T CA -0.054 62.057 62.100 0.018 0.000 1.007 143 T CB 1.178 70.071 68.868 0.042 0.000 1.055 143 T HN 1.770 nan 8.240 nan 0.000 0.451 144 L N 6.907 128.129 121.223 -0.002 0.000 2.312 144 L HA 0.841 5.189 4.340 0.014 0.000 0.281 144 L C -0.675 176.195 176.870 -0.001 0.000 1.070 144 L CA -0.366 54.487 54.840 0.022 0.000 0.805 144 L CB 1.122 43.189 42.059 0.013 0.000 1.174 144 L HN 0.507 nan 8.230 nan 0.000 0.434 145 V N 1.271 121.202 119.914 0.028 0.000 2.448 145 V HA 0.703 4.831 4.120 0.014 0.000 0.295 145 V C -0.229 175.886 176.094 0.034 0.000 1.025 145 V CA -0.269 62.003 62.300 -0.047 0.000 0.859 145 V CB 1.210 32.898 31.823 -0.225 0.000 0.988 145 V HN 0.825 nan 8.190 nan 0.000 0.431 146 T N 4.163 118.738 114.554 0.036 0.000 2.786 146 T HA 0.602 4.960 4.350 0.014 0.000 0.283 146 T C -0.333 174.434 174.700 0.112 0.000 0.992 146 T CA -0.427 61.731 62.100 0.097 0.000 0.954 146 T CB 1.537 70.468 68.868 0.105 0.000 0.934 146 T HN 0.663 nan 8.240 nan 0.000 0.440 147 V N 3.195 123.186 119.914 0.127 0.000 2.328 147 V HA 0.725 4.854 4.120 0.014 0.000 0.278 147 V C 0.081 176.252 176.094 0.129 0.000 1.021 147 V CA -0.425 61.941 62.300 0.109 0.000 0.838 147 V CB 1.055 32.931 31.823 0.088 0.000 0.999 147 V HN 0.926 nan 8.190 nan 0.000 0.447 148 S N 2.552 118.332 115.700 0.133 0.000 2.536 148 S HA 0.384 4.862 4.470 0.014 0.000 0.271 148 S C 0.950 175.542 174.600 -0.013 0.000 1.134 148 S CA 0.111 58.360 58.200 0.081 0.000 0.897 148 S CB 2.203 65.527 63.200 0.207 0.000 1.094 148 S HN 0.886 nan 8.310 nan 0.000 0.473 149 S N 2.764 118.413 115.700 -0.085 0.000 2.461 149 S HA 0.255 4.734 4.470 0.014 0.000 0.228 149 S C 1.020 175.515 174.600 -0.177 0.000 1.005 149 S CA 0.392 58.533 58.200 -0.098 0.000 0.942 149 S CB -0.538 62.609 63.200 -0.089 0.000 0.776 149 S HN 1.162 nan 8.310 nan 0.000 0.514 150 A N 1.815 124.412 122.820 -0.372 0.000 2.483 150 A HA 0.534 4.863 4.320 0.014 0.000 0.238 150 A C 0.490 177.832 177.584 -0.404 0.000 1.070 150 A CA -0.281 51.394 52.037 -0.603 0.000 0.770 150 A CB 0.085 18.240 19.000 -1.409 0.000 1.008 150 A HN 0.455 nan 8.150 nan 0.000 0.497 151 S N 0.142 115.723 115.700 -0.198 0.000 2.681 151 S HA 0.505 4.983 4.470 0.014 0.000 0.299 151 S C 0.162 174.902 174.600 0.232 0.000 1.113 151 S CA -0.616 57.613 58.200 0.049 0.000 1.013 151 S CB 1.182 64.405 63.200 0.038 0.000 1.076 151 S HN 0.774 nan 8.310 nan 0.000 0.534 152 T N 2.739 117.484 114.554 0.319 0.000 2.819 152 T HA 0.045 4.404 4.350 0.014 0.000 0.282 152 T C -0.012 174.849 174.700 0.269 0.000 1.013 152 T CA 0.849 63.152 62.100 0.338 0.000 1.159 152 T CB -0.385 68.609 68.868 0.211 0.000 1.007 152 T HN 0.532 nan 8.240 nan 0.000 0.514 153 K N 1.777 122.366 120.400 0.316 0.000 2.550 153 K HA 0.520 4.849 4.320 0.014 0.000 0.252 153 K C 0.062 176.745 176.600 0.139 0.000 0.943 153 K CA -0.724 55.683 56.287 0.200 0.000 0.806 153 K CB 1.590 34.181 32.500 0.152 0.000 1.289 153 K HN 0.703 nan 8.250 nan 0.000 0.435 154 G N 3.293 112.151 108.800 0.096 0.000 2.537 154 G HA2 0.415 4.384 3.960 0.014 0.000 0.273 154 G HA3 0.415 4.384 3.960 0.014 0.000 0.273 154 G C -2.473 172.408 174.900 -0.031 0.000 1.189 154 G CA -1.071 44.019 45.100 -0.018 0.000 0.881 154 G HN 0.425 nan 8.290 nan 0.000 0.535 155 P HA 0.274 nan 4.420 nan 0.000 0.278 155 P C -0.453 176.796 177.300 -0.084 0.000 1.266 155 P CA -0.462 62.637 63.100 -0.000 0.000 0.807 155 P CB 1.335 32.991 31.700 -0.072 0.000 1.094 156 S N -0.395 115.227 115.700 -0.130 0.000 2.541 156 S HA 0.405 4.884 4.470 0.014 0.000 0.283 156 S C -0.068 174.142 174.600 -0.650 0.000 1.196 156 S CA -0.653 57.309 58.200 -0.397 0.000 1.062 156 S CB 0.757 63.704 63.200 -0.420 0.000 1.009 156 S HN 0.202 nan 8.310 nan 0.000 0.502 157 V N 3.721 123.211 119.914 -0.706 0.000 2.370 157 V HA 0.518 4.647 4.120 0.014 0.000 0.283 157 V C -1.131 174.598 176.094 -0.608 0.000 1.023 157 V CA -0.534 61.456 62.300 -0.517 0.000 0.857 157 V CB 0.214 31.881 31.823 -0.260 0.000 0.985 157 V HN 0.715 nan 8.190 nan 0.000 0.443 158 F N 6.006 125.983 119.950 0.046 0.000 2.520 158 F HA 0.617 5.149 4.527 0.009 0.000 0.322 158 F C -2.181 173.664 175.800 0.075 0.000 1.103 158 F CA -3.026 55.006 58.000 0.054 0.000 0.926 158 F CB 2.102 41.133 39.000 0.052 0.000 1.154 158 F HN 0.284 nan 8.300 nan 0.000 0.453 159 P HA 0.211 nan 4.420 nan 0.000 0.275 159 P C -0.871 176.542 177.300 0.188 0.000 1.227 159 P CA -0.103 63.122 63.100 0.209 0.000 0.781 159 P CB 1.260 33.064 31.700 0.173 0.000 0.906 160 L N 2.300 123.632 121.223 0.181 0.000 2.313 160 L HA 0.477 4.825 4.340 0.014 0.000 0.273 160 L C 0.652 177.581 176.870 0.097 0.000 1.028 160 L CA -0.797 54.123 54.840 0.133 0.000 0.871 160 L CB 0.940 43.085 42.059 0.143 0.000 1.242 160 L HN 0.350 nan 8.230 nan 0.000 0.434 161 A N 5.378 128.243 122.820 0.075 0.000 2.320 161 A HA 0.710 5.038 4.320 0.014 0.000 0.287 161 A C -1.921 175.680 177.584 0.028 0.000 1.181 161 A CA -1.083 50.990 52.037 0.060 0.000 0.831 161 A CB -0.036 19.001 19.000 0.062 0.000 1.102 161 A HN 0.426 nan 8.150 nan 0.000 0.513 170 G N 0.376 109.172 108.800 -0.006 0.000 3.126 170 G HA2 0.426 4.394 3.960 0.014 0.000 0.224 170 G HA3 0.426 4.394 3.960 0.014 0.000 0.224 170 G C 0.223 175.116 174.900 -0.012 0.000 1.142 170 G CA 1.249 46.345 45.100 -0.006 0.000 0.759 170 G HN 0.579 nan 8.290 nan 0.000 0.550 171 T N 0.572 115.115 114.554 -0.018 0.000 2.841 171 T HA 0.712 5.070 4.350 0.014 0.000 0.283 171 T C -0.371 174.305 174.700 -0.040 0.000 1.000 171 T CA -0.286 61.795 62.100 -0.031 0.000 0.977 171 T CB 2.180 71.030 68.868 -0.030 0.000 0.979 171 T HN 0.281 nan 8.240 nan 0.000 0.446 172 A N 1.853 124.634 122.820 -0.066 0.000 2.354 172 A HA 0.981 5.310 4.320 0.014 0.000 0.321 172 A C -0.551 176.961 177.584 -0.120 0.000 1.125 172 A CA -0.971 51.019 52.037 -0.078 0.000 0.799 172 A CB 1.255 20.209 19.000 -0.077 0.000 1.293 172 A HN 1.118 nan 8.150 nan 0.000 0.452 173 A N 0.362 123.120 122.820 -0.103 0.000 2.350 173 A HA 0.827 5.155 4.320 0.014 0.000 0.324 173 A C -0.612 176.895 177.584 -0.129 0.000 1.118 173 A CA -0.404 51.562 52.037 -0.118 0.000 0.783 173 A CB 0.636 19.608 19.000 -0.046 0.000 1.236 173 A HN 1.975 nan 8.150 nan 0.000 0.457 174 L N -0.792 120.319 121.223 -0.188 0.000 2.502 174 L HA 1.093 5.441 4.340 0.014 0.000 0.253 174 L C 0.017 176.828 176.870 -0.098 0.000 1.070 174 L CA -0.214 54.540 54.840 -0.143 0.000 0.871 174 L CB 1.453 43.373 42.059 -0.232 0.000 1.487 174 L HN 1.468 nan 8.230 nan 0.000 0.408 175 G N -1.440 107.416 108.800 0.093 0.000 2.342 175 G HA2 0.519 4.487 3.960 0.014 0.000 0.297 175 G HA3 0.519 4.487 3.960 0.014 0.000 0.297 175 G C -2.091 173.093 174.900 0.472 0.000 1.313 175 G CA -0.357 44.954 45.100 0.353 0.000 0.830 175 G HN 0.806 nan 8.290 nan 0.000 0.506 176 c N -0.451 118.425 118.600 0.460 0.000 2.563 176 c HA 0.712 5.290 4.570 0.014 0.000 0.314 176 c C -0.168 174.047 174.090 0.209 0.000 1.199 176 c CA -0.581 55.899 56.329 0.252 0.000 1.564 176 c CB 0.916 43.472 42.510 0.076 0.000 2.173 176 c HN 0.809 nan 8.230 nan 0.000 0.485 177 L N 4.268 125.615 121.223 0.206 0.000 2.278 177 L HA 0.553 4.901 4.340 0.014 0.000 0.287 177 L C -0.428 176.532 176.870 0.149 0.000 1.072 177 L CA 0.400 55.370 54.840 0.216 0.000 0.819 177 L CB 0.747 42.985 42.059 0.300 0.000 1.176 177 L HN 0.524 nan 8.230 nan 0.000 0.435 178 V N 6.258 126.257 119.914 0.142 0.000 2.288 178 V HA 0.417 4.545 4.120 0.014 0.000 0.266 178 V C 0.231 176.472 176.094 0.246 0.000 1.048 178 V CA -0.564 61.795 62.300 0.098 0.000 0.842 178 V CB 0.404 32.244 31.823 0.029 0.000 1.064 178 V HN 0.727 nan 8.190 nan 0.000 0.472 179 K N 2.398 122.920 120.400 0.203 0.000 2.267 179 K HA 0.438 4.766 4.320 0.014 0.000 0.246 179 K C -0.699 176.031 176.600 0.216 0.000 0.954 179 K CA -0.654 55.777 56.287 0.240 0.000 0.824 179 K CB 1.298 33.966 32.500 0.279 0.000 1.167 179 K HN 0.562 nan 8.250 nan 0.000 0.431 180 D N 1.709 122.182 120.400 0.122 0.000 2.746 180 D HA -0.212 4.436 4.640 0.014 0.000 0.241 180 D C -1.191 175.174 176.300 0.108 0.000 1.140 180 D CA 1.235 55.275 54.000 0.066 0.000 0.707 180 D CB -1.302 39.554 40.800 0.094 0.000 1.034 180 D HN 0.465 nan 8.370 nan 0.000 0.423 181 Y N -1.637 118.697 120.300 0.057 0.000 2.659 181 Y HA 0.834 5.389 4.550 0.009 0.000 0.333 181 Y C -0.700 175.311 175.900 0.185 0.000 1.064 181 Y CA -1.742 56.333 58.100 -0.041 0.000 1.141 181 Y CB 1.518 39.782 38.460 -0.327 0.000 1.316 181 Y HN -0.025 nan 8.280 nan 0.000 0.509 182 F N 1.911 121.934 119.950 0.121 0.000 2.680 182 F HA 0.520 5.056 4.527 0.016 0.000 0.315 182 F C -3.087 172.935 175.800 0.369 0.000 1.099 182 F CA -1.746 56.397 58.000 0.237 0.000 1.033 182 F CB 2.085 41.179 39.000 0.156 0.000 1.285 182 F HN 0.448 nan 8.300 nan 0.000 0.457 183 P HA 0.205 nan 4.420 nan 0.000 0.297 183 P C -0.873 176.351 177.300 -0.127 0.000 1.307 183 P CA -0.236 62.346 63.100 -0.863 0.000 0.773 183 P CB 0.994 32.154 31.700 -0.900 0.000 1.265 184 E N 0.317 120.276 120.200 -0.403 0.000 2.436 184 E HA 0.069 4.428 4.350 0.014 0.000 0.262 184 E C -1.760 174.774 176.600 -0.110 0.000 1.063 184 E CA -0.326 55.944 56.400 -0.216 0.000 0.944 184 E CB -0.430 29.021 29.700 -0.414 0.000 0.950 184 E HN 0.438 nan 8.360 nan 0.000 0.444 185 P HA 0.370 nan 4.420 nan 0.000 0.291 185 P C -1.097 176.213 177.300 0.016 0.000 1.304 185 P CA -0.660 62.435 63.100 -0.009 0.000 0.929 185 P CB 1.534 33.203 31.700 -0.052 0.000 1.317 186 V N -0.424 119.432 119.914 -0.098 0.000 2.960 186 V HA 0.722 4.850 4.120 0.014 0.000 0.315 186 V C -0.561 175.450 176.094 -0.138 0.000 1.087 186 V CA -0.419 61.756 62.300 -0.208 0.000 0.982 186 V CB 2.112 33.569 31.823 -0.609 0.000 1.039 186 V HN 0.928 nan 8.190 nan 0.000 0.437 187 T N 1.782 116.257 114.554 -0.131 0.000 2.887 187 T HA 0.822 5.180 4.350 0.014 0.000 0.288 187 T C -1.048 173.573 174.700 -0.132 0.000 1.021 187 T CA -0.688 61.350 62.100 -0.103 0.000 1.000 187 T CB 1.638 70.457 68.868 -0.081 0.000 1.034 187 T HN 0.594 nan 8.240 nan 0.000 0.467 188 V N 2.183 122.023 119.914 -0.122 0.000 2.638 188 V HA 0.757 4.885 4.120 0.014 0.000 0.306 188 V C 0.134 176.105 176.094 -0.205 0.000 1.052 188 V CA -0.863 61.317 62.300 -0.200 0.000 0.885 188 V CB 1.549 33.242 31.823 -0.216 0.000 0.999 188 V HN 1.264 nan 8.190 nan 0.000 0.424 189 S N 2.668 118.204 115.700 -0.273 0.000 2.648 189 S HA 0.806 5.284 4.470 0.014 0.000 0.305 189 S C -1.462 172.913 174.600 -0.375 0.000 1.094 189 S CA -0.731 57.353 58.200 -0.193 0.000 0.983 189 S CB 1.724 64.871 63.200 -0.088 0.000 1.101 189 S HN 0.569 nan 8.310 nan 0.000 0.514 190 W N 0.664 121.974 121.300 0.016 0.000 2.529 190 W HA 0.534 5.203 4.660 0.016 0.000 0.321 190 W C 0.217 176.761 176.519 0.041 0.000 1.047 190 W CA -0.332 57.037 57.345 0.041 0.000 1.216 190 W CB 0.672 30.163 29.460 0.052 0.000 1.357 190 W HN 0.969 nan 8.180 nan 0.000 0.489 191 N N 2.638 121.510 118.700 0.288 0.000 2.714 191 N HA -0.280 4.469 4.740 0.014 0.000 0.252 191 N C 0.266 175.829 175.510 0.088 0.000 1.014 191 N CA 0.845 53.995 53.050 0.166 0.000 0.735 191 N CB -0.790 37.799 38.487 0.171 0.000 0.924 191 N HN 0.555 nan 8.380 nan 0.000 0.540 192 S N -2.586 113.141 115.700 0.046 0.000 3.358 192 S HA -0.243 4.236 4.470 0.014 0.000 0.309 192 S C 1.378 175.992 174.600 0.022 0.000 1.247 192 S CA 1.808 60.015 58.200 0.011 0.000 0.961 192 S CB -1.357 61.847 63.200 0.006 0.000 1.074 192 S HN 1.233 nan 8.310 nan 0.000 0.625 193 G N -0.739 108.092 108.800 0.053 0.000 2.284 193 G HA2 -0.010 3.958 3.960 0.014 0.000 0.201 193 G HA3 -0.010 3.958 3.960 0.014 0.000 0.201 193 G C 0.874 175.813 174.900 0.065 0.000 0.998 193 G CA 0.855 45.987 45.100 0.052 0.000 0.651 193 G HN 1.511 nan 8.290 nan 0.000 0.489 194 A N -0.547 122.314 122.820 0.068 0.000 1.978 194 A HA 0.412 4.740 4.320 0.014 0.000 0.220 194 A C 1.283 178.915 177.584 0.080 0.000 1.170 194 A CA 1.793 53.867 52.037 0.061 0.000 0.636 194 A CB -0.077 18.954 19.000 0.051 0.000 0.810 194 A HN 1.218 nan 8.150 nan 0.000 0.448 195 L N 1.110 122.413 121.223 0.133 0.000 2.264 195 L HA 0.424 4.773 4.340 0.014 0.000 0.287 195 L C 0.996 177.944 176.870 0.130 0.000 1.039 195 L CA 0.949 55.871 54.840 0.138 0.000 0.829 195 L CB 0.996 43.181 42.059 0.210 0.000 1.211 195 L HN 0.335 nan 8.230 nan 0.000 0.427 196 T N -1.064 113.527 114.554 0.061 0.000 3.010 196 T HA 0.176 4.534 4.350 0.014 0.000 0.252 196 T C 0.811 175.503 174.700 -0.014 0.000 0.963 196 T CA 0.315 62.443 62.100 0.046 0.000 0.952 196 T CB -0.059 68.831 68.868 0.037 0.000 1.182 196 T HN 0.429 nan 8.240 nan 0.000 0.495 197 S N 0.523 116.205 115.700 -0.029 0.000 2.548 197 S HA 0.482 4.960 4.470 0.014 0.000 0.277 197 S C 1.545 176.072 174.600 -0.122 0.000 1.315 197 S CA 0.648 58.809 58.200 -0.064 0.000 1.050 197 S CB -0.079 63.096 63.200 -0.041 0.000 0.918 197 S HN 1.420 nan 8.310 nan 0.000 0.497 198 G N 2.648 111.338 108.800 -0.183 0.000 2.179 198 G HA2 -0.219 3.750 3.960 0.014 0.000 0.260 198 G HA3 -0.219 3.750 3.960 0.014 0.000 0.260 198 G C 0.057 174.710 174.900 -0.412 0.000 0.977 198 G CA 0.148 45.089 45.100 -0.266 0.000 0.641 198 G HN 0.983 nan 8.290 nan 0.000 0.533 199 V N 2.877 122.578 119.914 -0.355 0.000 2.498 199 V HA 0.514 4.642 4.120 0.014 0.000 0.279 199 V C 0.175 176.011 176.094 -0.430 0.000 1.048 199 V CA -0.530 61.595 62.300 -0.291 0.000 0.967 199 V CB 1.248 33.047 31.823 -0.040 0.000 0.988 199 V HN 0.358 nan 8.190 nan 0.000 0.473 200 H N 2.228 121.245 119.070 -0.089 0.000 2.658 200 H HA 0.387 4.951 4.556 0.013 0.000 0.337 200 H C -0.393 174.792 175.328 -0.238 0.000 1.009 200 H CA -0.491 55.406 56.048 -0.252 0.000 1.231 200 H CB 1.927 31.384 29.762 -0.507 0.000 1.508 200 H HN 0.503 nan 8.280 nan 0.000 0.517 201 T N 4.921 119.437 114.554 -0.063 0.000 2.743 201 T HA 0.264 4.622 4.350 0.014 0.000 0.292 201 T C 0.418 175.071 174.700 -0.078 0.000 0.972 201 T CA -0.474 61.634 62.100 0.013 0.000 0.967 201 T CB -0.077 68.836 68.868 0.075 0.000 0.926 201 T HN 0.188 nan 8.240 nan 0.000 0.459 202 F N 3.918 123.951 119.950 0.140 0.000 2.444 202 F HA 0.334 4.868 4.527 0.013 0.000 0.331 202 F C -1.535 174.328 175.800 0.104 0.000 1.167 202 F CA -2.109 55.957 58.000 0.109 0.000 1.262 202 F CB -0.101 38.959 39.000 0.101 0.000 1.196 202 F HN 0.344 nan 8.300 nan 0.000 0.583 203 P HA 0.155 nan 4.420 nan 0.000 0.268 203 P C -0.893 176.545 177.300 0.229 0.000 1.205 203 P CA -0.329 62.889 63.100 0.198 0.000 0.771 203 P CB 0.402 32.202 31.700 0.165 0.000 0.858 204 A N 3.061 126.013 122.820 0.221 0.000 2.547 204 A HA 0.248 4.576 4.320 0.014 0.000 0.233 204 A C 0.009 177.745 177.584 0.253 0.000 1.067 204 A CA 0.044 52.244 52.037 0.272 0.000 0.763 204 A CB -0.210 18.972 19.000 0.305 0.000 1.007 204 A HN 0.395 nan 8.150 nan 0.000 0.506 205 V N 2.649 122.695 119.914 0.221 0.000 2.435 205 V HA 0.358 4.486 4.120 0.014 0.000 0.290 205 V C -0.102 176.021 176.094 0.049 0.000 1.030 205 V CA -0.674 61.703 62.300 0.128 0.000 0.881 205 V CB 1.200 33.062 31.823 0.064 0.000 0.983 205 V HN 0.773 nan 8.190 nan 0.000 0.445 206 L N 5.156 126.342 121.223 -0.063 0.000 2.278 206 L HA 0.420 4.769 4.340 0.014 0.000 0.287 206 L C 0.237 176.972 176.870 -0.225 0.000 1.072 206 L CA 0.561 55.178 54.840 -0.372 0.000 0.819 206 L CB 0.786 42.634 42.059 -0.352 0.000 1.176 206 L HN 0.755 nan 8.230 nan 0.000 0.435 207 Q N 1.744 121.402 119.800 -0.236 0.000 2.249 207 Q HA 0.263 4.611 4.340 0.014 0.000 0.226 207 Q C 1.238 177.158 176.000 -0.135 0.000 0.983 207 Q CA 0.247 55.968 55.803 -0.136 0.000 0.930 207 Q CB 0.980 29.659 28.738 -0.099 0.000 1.193 207 Q HN 0.773 nan 8.270 nan 0.000 0.508 208 S N -0.711 114.935 115.700 -0.091 0.000 2.469 208 S HA -0.167 4.312 4.470 0.014 0.000 0.238 208 S C 1.690 176.237 174.600 -0.089 0.000 0.998 208 S CA 1.117 59.269 58.200 -0.080 0.000 0.957 208 S CB -0.352 62.815 63.200 -0.055 0.000 0.764 208 S HN 0.653 nan 8.310 nan 0.000 0.514 209 S N 0.603 116.244 115.700 -0.098 0.000 2.522 209 S HA 0.335 4.814 4.470 0.014 0.000 0.227 209 S C 1.742 176.252 174.600 -0.149 0.000 0.986 209 S CA 0.735 58.872 58.200 -0.104 0.000 0.929 209 S CB -0.883 62.266 63.200 -0.085 0.000 0.769 209 S HN 1.528 nan 8.310 nan 0.000 0.529 210 G N 0.395 109.084 108.800 -0.186 0.000 2.176 210 G HA2 -0.212 3.757 3.960 0.014 0.000 0.253 210 G HA3 -0.212 3.757 3.960 0.014 0.000 0.253 210 G C -0.086 174.639 174.900 -0.292 0.000 0.979 210 G CA 0.340 45.291 45.100 -0.249 0.000 0.641 210 G HN 0.556 nan 8.290 nan 0.000 0.530 211 L N -0.309 120.775 121.223 -0.231 0.000 2.344 211 L HA 0.704 5.052 4.340 0.014 0.000 0.272 211 L C 0.529 177.217 176.870 -0.302 0.000 1.035 211 L CA -1.502 53.243 54.840 -0.159 0.000 0.807 211 L CB 0.850 42.861 42.059 -0.080 0.000 1.237 211 L HN 0.067 nan 8.230 nan 0.000 0.442 212 Y N 0.134 120.245 120.300 -0.315 0.000 2.354 212 Y HA 0.455 5.011 4.550 0.010 0.000 0.322 212 Y C 0.479 176.076 175.900 -0.505 0.000 1.253 212 Y CA 0.044 57.845 58.100 -0.498 0.000 1.272 212 Y CB 1.861 39.825 38.460 -0.826 0.000 1.255 212 Y HN 0.444 nan 8.280 nan 0.000 0.500 213 S N 3.285 118.974 115.700 -0.018 0.000 2.572 213 S HA 0.710 5.189 4.470 0.014 0.000 0.274 213 S C -1.779 172.960 174.600 0.231 0.000 1.150 213 S CA -0.745 57.537 58.200 0.137 0.000 0.944 213 S CB 0.624 63.873 63.200 0.082 0.000 1.071 213 S HN 0.679 nan 8.310 nan 0.000 0.479 214 L N 2.320 123.718 121.223 0.293 0.000 2.465 214 L HA 0.842 5.190 4.340 0.014 0.000 0.257 214 L C -1.274 175.739 176.870 0.238 0.000 0.988 214 L CA -0.401 54.602 54.840 0.272 0.000 0.827 214 L CB 2.052 44.299 42.059 0.313 0.000 1.397 214 L HN 0.609 nan 8.230 nan 0.000 0.410 215 S N 1.189 117.049 115.700 0.267 0.000 2.532 215 S HA 0.634 5.112 4.470 0.014 0.000 0.301 215 S C -0.914 173.949 174.600 0.439 0.000 1.083 215 S CA -0.449 57.927 58.200 0.293 0.000 1.025 215 S CB 1.844 65.160 63.200 0.193 0.000 1.056 215 S HN 0.644 nan 8.310 nan 0.000 0.494 216 S N 1.909 117.838 115.700 0.382 0.000 2.519 216 S HA 0.764 5.242 4.470 0.014 0.000 0.309 216 S C -0.750 174.169 174.600 0.531 0.000 1.100 216 S CA -0.593 57.871 58.200 0.440 0.000 1.059 216 S CB 0.490 63.904 63.200 0.357 0.000 1.008 216 S HN 0.724 nan 8.310 nan 0.000 0.478 217 V N 2.398 122.565 119.914 0.421 0.000 3.040 217 V HA 0.973 5.101 4.120 0.014 0.000 0.312 217 V C -1.227 174.817 176.094 -0.085 0.000 1.115 217 V CA -0.735 61.685 62.300 0.200 0.000 0.998 217 V CB 1.763 33.739 31.823 0.255 0.000 1.042 217 V HN 0.612 nan 8.190 nan 0.000 0.433 218 V N 1.480 121.174 119.914 -0.367 0.000 2.733 218 V HA 0.625 4.753 4.120 0.014 0.000 0.306 218 V C 0.219 176.081 176.094 -0.387 0.000 1.084 218 V CA 0.016 62.009 62.300 -0.511 0.000 0.905 218 V CB 1.894 33.175 31.823 -0.902 0.000 1.010 218 V HN 1.209 nan 8.190 nan 0.000 0.424 219 T N 1.649 116.035 114.554 -0.279 0.000 2.889 219 T HA 0.804 5.162 4.350 0.014 0.000 0.291 219 T C -0.201 174.349 174.700 -0.249 0.000 0.995 219 T CA -0.506 61.465 62.100 -0.214 0.000 1.092 219 T CB 1.587 70.382 68.868 -0.121 0.000 0.954 219 T HN 1.250 nan 8.240 nan 0.000 0.506 220 V N -1.534 118.242 119.914 -0.230 0.000 3.188 220 V HA 0.748 4.877 4.120 0.014 0.000 0.305 220 V C -3.253 172.785 176.094 -0.093 0.000 1.232 220 V CA -3.309 58.878 62.300 -0.188 0.000 1.043 220 V CB 1.456 33.076 31.823 -0.338 0.000 1.068 220 V HN 0.635 nan 8.190 nan 0.000 0.439 221 P HA 0.275 nan 4.420 nan 0.000 0.267 221 P C 0.796 178.098 177.300 0.003 0.000 1.205 221 P CA 0.275 63.371 63.100 -0.006 0.000 0.765 221 P CB 0.933 32.643 31.700 0.017 0.000 0.828 222 S N 1.746 117.444 115.700 -0.004 0.000 2.402 222 S HA -0.183 4.295 4.470 0.014 0.000 0.233 222 S C 1.800 176.416 174.600 0.026 0.000 1.030 222 S CA 1.858 60.062 58.200 0.006 0.000 1.003 222 S CB -0.873 62.328 63.200 0.001 0.000 0.813 222 S HN 0.686 nan 8.310 nan 0.000 0.477 223 S N 1.806 117.521 115.700 0.025 0.000 2.507 223 S HA -0.041 4.437 4.470 0.014 0.000 0.235 223 S C 1.689 176.316 174.600 0.044 0.000 0.988 223 S CA 0.909 59.126 58.200 0.029 0.000 0.944 223 S CB -0.521 62.690 63.200 0.020 0.000 0.762 223 S HN 0.548 nan 8.310 nan 0.000 0.526 224 S N 1.773 117.518 115.700 0.074 0.000 2.461 224 S HA 0.258 4.736 4.470 0.014 0.000 0.228 224 S C 0.700 175.386 174.600 0.144 0.000 1.005 224 S CA -0.151 58.119 58.200 0.117 0.000 0.942 224 S CB -0.684 62.653 63.200 0.229 0.000 0.776 224 S HN 0.510 nan 8.310 nan 0.000 0.514 225 L N 2.351 123.653 121.223 0.131 0.000 2.477 225 L HA 0.442 4.790 4.340 0.014 0.000 0.272 225 L C 1.570 178.483 176.870 0.071 0.000 1.157 225 L CA 0.408 55.321 54.840 0.122 0.000 0.889 225 L CB -0.135 41.972 42.059 0.080 0.000 1.158 225 L HN 0.486 nan 8.230 nan 0.000 0.473 226 G N 2.145 110.983 108.800 0.064 0.000 2.308 226 G HA2 -0.305 3.663 3.960 0.014 0.000 0.221 226 G HA3 -0.305 3.663 3.960 0.014 0.000 0.221 226 G C 0.792 175.700 174.900 0.014 0.000 1.032 226 G CA 0.409 45.529 45.100 0.034 0.000 0.623 226 G HN 0.564 nan 8.290 nan 0.000 0.506 227 T N -0.209 114.351 114.554 0.010 0.000 2.980 227 T HA 0.333 4.692 4.350 0.014 0.000 0.239 227 T C 0.956 175.614 174.700 -0.070 0.000 1.011 227 T CA 1.456 63.545 62.100 -0.018 0.000 1.171 227 T CB 0.056 68.919 68.868 -0.008 0.000 0.873 227 T HN 0.484 nan 8.240 nan 0.000 0.431 228 Q N 2.158 121.888 119.800 -0.117 0.000 2.235 228 Q HA 0.356 4.704 4.340 0.014 0.000 0.250 228 Q C -1.003 174.696 176.000 -0.502 0.000 0.909 228 Q CA 0.035 55.638 55.803 -0.333 0.000 0.910 228 Q CB 0.834 29.294 28.738 -0.464 0.000 1.223 228 Q HN 0.124 nan 8.270 nan 0.000 0.432 229 T N 4.878 119.175 114.554 -0.427 0.000 2.749 229 T HA 0.318 4.677 4.350 0.014 0.000 0.295 229 T C -1.015 173.436 174.700 -0.416 0.000 0.936 229 T CA 0.153 62.076 62.100 -0.294 0.000 1.060 229 T CB -0.093 68.702 68.868 -0.123 0.000 0.904 229 T HN 0.340 nan 8.240 nan 0.000 0.500 230 Y N 3.091 123.450 120.300 0.099 0.000 2.328 230 Y HA 0.602 5.160 4.550 0.013 0.000 0.337 230 Y C 0.212 176.288 175.900 0.293 0.000 0.966 230 Y CA -1.194 57.014 58.100 0.180 0.000 1.136 230 Y CB 0.902 39.415 38.460 0.089 0.000 1.170 230 Y HN 0.474 nan 8.280 nan 0.000 0.470 231 I N 3.793 124.661 120.570 0.497 0.000 2.533 231 I HA 0.373 4.551 4.170 0.014 0.000 0.290 231 I C -0.730 175.437 176.117 0.083 0.000 1.056 231 I CA -0.938 60.529 61.300 0.277 0.000 1.057 231 I CB 1.523 39.592 38.000 0.115 0.000 1.240 231 I HN 0.665 nan 8.210 nan 0.000 0.423 232 c N 2.813 121.221 118.600 -0.320 0.000 2.330 232 c HA 0.606 5.184 4.570 0.014 0.000 0.344 232 c C -0.207 173.607 174.090 -0.460 0.000 1.273 232 c CA -0.801 54.953 56.329 -0.959 0.000 1.879 232 c CB -0.479 41.273 42.510 -1.264 0.000 2.376 232 c HN 0.794 nan 8.230 nan 0.000 0.534 233 N N 2.019 120.467 118.700 -0.420 0.000 2.469 233 N HA 0.561 5.309 4.740 0.014 0.000 0.253 233 N C -1.003 174.359 175.510 -0.247 0.000 0.970 233 N CA -0.458 52.445 53.050 -0.245 0.000 0.940 233 N CB 1.703 40.095 38.487 -0.159 0.000 1.128 233 N HN 0.639 nan 8.380 nan 0.000 0.503 234 V N 2.135 121.924 119.914 -0.209 0.000 2.398 234 V HA 0.431 4.560 4.120 0.014 0.000 0.286 234 V C -0.346 175.661 176.094 -0.145 0.000 1.026 234 V CA -0.707 61.476 62.300 -0.194 0.000 0.868 234 V CB 1.323 33.023 31.823 -0.204 0.000 0.982 234 V HN 0.670 nan 8.190 nan 0.000 0.443 235 N N 1.708 120.328 118.700 -0.133 0.000 2.352 235 N HA 0.359 5.107 4.740 0.014 0.000 0.291 235 N C -1.036 174.434 175.510 -0.066 0.000 1.040 235 N CA -0.519 52.476 53.050 -0.091 0.000 0.864 235 N CB 1.276 39.712 38.487 -0.085 0.000 1.440 235 N HN 0.805 nan 8.380 nan 0.000 0.483 236 H N 3.914 122.889 119.070 -0.159 0.000 2.736 236 H HA 0.236 4.799 4.556 0.011 0.000 0.271 236 H C 0.319 175.591 175.328 -0.094 0.000 1.184 236 H CA -0.314 55.641 56.048 -0.156 0.000 1.378 236 H CB 0.697 30.361 29.762 -0.164 0.000 1.428 236 H HN 0.558 nan 8.280 nan 0.000 0.500 237 K N 2.800 123.049 120.400 -0.252 0.000 2.020 237 K HA -0.117 4.211 4.320 0.014 0.000 0.212 237 K C -0.958 175.451 176.600 -0.318 0.000 1.050 237 K CA 1.380 57.531 56.287 -0.227 0.000 0.929 237 K CB -0.878 31.517 32.500 -0.174 0.000 0.714 237 K HN 0.469 nan 8.250 nan 0.000 0.443 238 P HA -0.153 nan 4.420 nan 0.000 0.221 238 P C 0.862 178.019 177.300 -0.238 0.000 1.141 238 P CA 1.567 64.418 63.100 -0.415 0.000 0.794 238 P CB 0.023 31.377 31.700 -0.577 0.000 0.764 239 S N -4.368 111.219 115.700 -0.189 0.000 2.701 239 S HA 0.160 4.638 4.470 0.014 0.000 0.242 239 S C 0.571 175.196 174.600 0.041 0.000 1.025 239 S CA -0.401 57.844 58.200 0.075 0.000 1.016 239 S CB -0.717 62.685 63.200 0.336 0.000 0.977 239 S HN -0.022 nan 8.310 nan 0.000 0.546 240 N N 1.538 120.224 118.700 -0.023 0.000 2.738 240 N HA -0.117 4.632 4.740 0.014 0.000 0.249 240 N C -1.238 174.276 175.510 0.006 0.000 1.047 240 N CA 1.036 54.076 53.050 -0.017 0.000 0.707 240 N CB -1.368 37.113 38.487 -0.010 0.000 0.937 240 N HN 0.528 nan 8.380 nan 0.000 0.545 241 T N 1.300 115.868 114.554 0.024 0.000 2.749 241 T HA 0.384 4.742 4.350 0.014 0.000 0.287 241 T C 0.405 175.097 174.700 -0.014 0.000 0.970 241 T CA -0.304 61.812 62.100 0.028 0.000 0.980 241 T CB 1.887 70.803 68.868 0.081 0.000 0.924 241 T HN 0.249 nan 8.240 nan 0.000 0.456 242 K N 3.312 123.694 120.400 -0.031 0.000 2.613 242 K HA 0.600 4.928 4.320 0.014 0.000 0.248 242 K C -1.728 174.836 176.600 -0.059 0.000 0.959 242 K CA -0.540 55.717 56.287 -0.050 0.000 0.855 242 K CB 0.974 33.447 32.500 -0.045 0.000 1.143 242 K HN 0.349 nan 8.250 nan 0.000 0.437 243 V N 3.434 123.299 119.914 -0.082 0.000 2.604 243 V HA 0.479 4.607 4.120 0.014 0.000 0.305 243 V C -1.054 174.981 176.094 -0.098 0.000 1.043 243 V CA -0.830 61.418 62.300 -0.086 0.000 0.888 243 V CB 2.082 33.843 31.823 -0.104 0.000 0.995 243 V HN 0.790 nan 8.190 nan 0.000 0.429 244 D N 3.474 123.828 120.400 -0.076 0.000 2.440 244 D HA 0.429 5.078 4.640 0.014 0.000 0.239 244 D C -0.512 175.757 176.300 -0.052 0.000 1.084 244 D CA -0.521 53.435 54.000 -0.072 0.000 0.843 244 D CB 2.186 42.957 40.800 -0.048 0.000 1.097 244 D HN 0.341 nan 8.370 nan 0.000 0.531 245 K N 1.760 122.123 120.400 -0.061 0.000 2.394 245 K HA 0.215 4.543 4.320 0.014 0.000 0.260 245 K C -0.562 176.068 176.600 0.050 0.000 0.967 245 K CA -0.674 55.605 56.287 -0.014 0.000 0.855 245 K CB 1.159 33.639 32.500 -0.034 0.000 1.101 245 K HN 0.027 nan 8.250 nan 0.000 0.433 246 K N 3.890 124.333 120.400 0.072 0.000 2.312 246 K HA 0.231 4.559 4.320 0.014 0.000 0.287 246 K C -0.955 175.734 176.600 0.149 0.000 1.062 246 K CA -0.533 55.823 56.287 0.115 0.000 0.934 246 K CB 0.758 33.307 32.500 0.081 0.000 1.027 246 K HN 0.391 nan 8.250 nan 0.000 0.478 247 V N 5.840 125.887 119.914 0.221 0.000 2.334 247 V HA 0.142 4.270 4.120 0.014 0.000 0.267 247 V C 0.024 176.229 176.094 0.184 0.000 1.040 247 V CA -0.535 61.895 62.300 0.217 0.000 0.866 247 V CB 0.959 32.955 31.823 0.288 0.000 1.019 247 V HN 0.718 nan 8.190 nan 0.000 0.468 248 E N 6.004 126.284 120.200 0.133 0.000 2.231 248 E HA 0.445 4.803 4.350 0.014 0.000 0.277 248 E C -2.247 174.409 176.600 0.094 0.000 0.999 248 E CA -1.653 54.813 56.400 0.110 0.000 0.827 248 E CB 1.563 31.312 29.700 0.082 0.000 1.101 248 E HN 0.424 nan 8.360 nan 0.000 0.393 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.139 63.100 0.066 0.000 0.800 249 P CB 0.000 31.741 31.700 0.068 0.000 0.726