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 1veq_1_F DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.567 174.600 -0.055 0.000 1.055 3 S CA 0.000 58.140 58.200 -0.101 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 4 F N 0.029 119.980 119.950 0.001 0.000 2.362 4 F HA 0.977 5.504 4.527 -0.000 0.000 0.340 4 F C 0.273 176.074 175.800 0.001 0.000 1.088 4 F CA -0.514 57.487 58.000 0.001 0.000 1.096 4 F CB 0.571 39.572 39.000 0.002 0.000 1.486 4 F HN 0.191 nan 8.300 nan 0.000 0.500 5 T N -0.146 114.656 114.554 0.413 0.000 2.886 5 T HA 0.361 4.711 4.350 -0.000 0.000 0.341 5 T C -1.460 173.365 174.700 0.208 0.000 1.839 5 T CA -0.817 61.428 62.100 0.241 0.000 1.052 5 T CB 0.480 69.389 68.868 0.069 0.000 1.715 5 T HN 0.654 nan 8.240 nan 0.000 0.504 6 I N 3.942 124.601 120.570 0.149 0.000 2.821 6 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 6 I C -1.917 174.238 176.117 0.062 0.000 1.210 6 I CA -1.061 60.294 61.300 0.091 0.000 1.430 6 I CB 0.210 38.249 38.000 0.066 0.000 1.356 6 I HN 0.400 nan 8.210 nan 0.000 0.563 7 P HA 0.201 nan 4.420 nan 0.000 0.263 7 P C 0.669 177.983 177.300 0.025 0.000 1.345 7 P CA 0.466 63.586 63.100 0.033 0.000 1.119 7 P CB 0.195 31.908 31.700 0.022 0.000 1.363 8 G N 1.977 110.791 108.800 0.024 0.000 2.870 8 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 8 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 8 G C -0.444 174.465 174.900 0.015 0.000 0.973 8 G CA -0.520 44.590 45.100 0.017 0.000 0.807 8 G HN 0.389 nan 8.290 nan 0.000 0.573 9 L N 2.636 123.871 121.223 0.019 0.000 2.362 9 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 9 L C 0.709 177.586 176.870 0.011 0.000 0.998 9 L CA -0.899 53.949 54.840 0.014 0.000 0.820 9 L CB 2.099 44.168 42.059 0.017 0.000 1.270 9 L HN 0.310 nan 8.230 nan 0.000 0.415 10 S N -0.237 115.466 115.700 0.005 0.000 2.533 10 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 10 S C 0.474 175.072 174.600 -0.003 0.000 1.304 10 S CA -0.675 57.525 58.200 0.001 0.000 1.063 10 S CB 0.935 64.134 63.200 -0.002 0.000 0.881 10 S HN 0.610 nan 8.310 nan 0.000 0.493 11 D N 1.158 121.555 120.400 -0.005 0.000 2.362 11 D HA -0.126 4.514 4.640 -0.000 0.000 0.215 11 D C 1.663 177.951 176.300 -0.021 0.000 0.978 11 D CA 1.108 55.098 54.000 -0.015 0.000 0.921 11 D CB 0.119 40.908 40.800 -0.018 0.000 0.895 11 D HN 0.532 nan 8.370 nan 0.000 0.494 12 K N 0.927 121.318 120.400 -0.016 0.000 2.121 12 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 12 K C 1.662 178.252 176.600 -0.017 0.000 1.041 12 K CA 0.664 56.940 56.287 -0.018 0.000 0.969 12 K CB 0.095 32.586 32.500 -0.015 0.000 0.799 12 K HN -0.029 nan 8.250 nan 0.000 0.456 13 K N 0.740 121.132 120.400 -0.013 0.000 2.063 13 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 13 K C 2.213 178.805 176.600 -0.013 0.000 1.048 13 K CA 1.465 57.745 56.287 -0.012 0.000 0.928 13 K CB -0.203 32.292 32.500 -0.008 0.000 0.713 13 K HN 0.209 nan 8.250 nan 0.000 0.442 14 A N 0.902 123.715 122.820 -0.012 0.000 1.873 14 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 14 A C 2.236 179.807 177.584 -0.022 0.000 1.193 14 A CA 2.280 54.310 52.037 -0.012 0.000 0.629 14 A CB -0.932 18.062 19.000 -0.010 0.000 0.826 14 A HN 0.296 nan 8.150 nan 0.000 0.447 15 S N -0.776 114.906 115.700 -0.030 0.000 2.419 15 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 15 S C 1.590 176.171 174.600 -0.032 0.000 1.016 15 S CA 1.607 59.786 58.200 -0.036 0.000 0.974 15 S CB -0.523 62.654 63.200 -0.039 0.000 0.786 15 S HN 0.543 nan 8.310 nan 0.000 0.492 16 D N 0.351 120.735 120.400 -0.027 0.000 2.183 16 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 16 D C 1.943 178.226 176.300 -0.028 0.000 0.969 16 D CA 0.648 54.631 54.000 -0.027 0.000 0.842 16 D CB -0.180 40.606 40.800 -0.024 0.000 0.957 16 D HN 0.274 nan 8.370 nan 0.000 0.484 17 V N 1.084 120.983 119.914 -0.025 0.000 2.323 17 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 17 V C 2.495 178.573 176.094 -0.027 0.000 1.041 17 V CA 1.578 63.863 62.300 -0.025 0.000 1.025 17 V CB -0.796 31.017 31.823 -0.017 0.000 0.656 17 V HN 0.159 nan 8.190 nan 0.000 0.451 18 A N 0.047 122.852 122.820 -0.025 0.000 1.859 18 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 18 A C 2.074 179.638 177.584 -0.033 0.000 1.209 18 A CA 2.369 54.391 52.037 -0.026 0.000 0.639 18 A CB -1.007 17.975 19.000 -0.030 0.000 0.835 18 A HN 0.537 nan 8.150 nan 0.000 0.450 19 D N -0.481 119.897 120.400 -0.037 0.000 2.172 19 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 19 D C 1.909 178.179 176.300 -0.050 0.000 0.999 19 D CA 1.366 55.340 54.000 -0.043 0.000 0.856 19 D CB -0.201 40.574 40.800 -0.042 0.000 0.934 19 D HN 0.470 nan 8.370 nan 0.000 0.453 20 L N 0.197 121.391 121.223 -0.048 0.000 2.027 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 20 L C 2.595 179.423 176.870 -0.070 0.000 1.074 20 L CA 0.572 55.378 54.840 -0.057 0.000 0.745 20 L CB -0.164 41.865 42.059 -0.050 0.000 0.898 20 L HN 0.048 nan 8.230 nan 0.000 0.433 21 L N -1.092 120.096 121.223 -0.059 0.000 2.027 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 21 L C 2.579 179.408 176.870 -0.067 0.000 1.074 21 L CA 0.901 55.704 54.840 -0.062 0.000 0.745 21 L CB -0.699 41.344 42.059 -0.027 0.000 0.898 21 L HN 0.273 nan 8.230 nan 0.000 0.433 22 Q N 1.096 120.867 119.800 -0.048 0.000 2.242 22 Q HA -0.285 4.055 4.340 -0.000 0.000 0.211 22 Q C 2.029 177.988 176.000 -0.069 0.000 0.992 22 Q CA 1.995 57.772 55.803 -0.044 0.000 0.889 22 Q CB -0.222 28.492 28.738 -0.039 0.000 0.913 22 Q HN 0.366 nan 8.270 nan 0.000 0.422 23 K N -0.961 119.385 120.400 -0.091 0.000 2.031 23 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 23 K C 2.141 178.650 176.600 -0.150 0.000 1.049 23 K CA 1.233 57.450 56.287 -0.117 0.000 0.939 23 K CB -0.118 32.312 32.500 -0.117 0.000 0.717 23 K HN 0.164 nan 8.250 nan 0.000 0.438 24 Q N 1.344 121.028 119.800 -0.193 0.000 2.077 24 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 24 Q C 2.046 177.759 176.000 -0.478 0.000 0.989 24 Q CA 1.878 57.458 55.803 -0.372 0.000 0.853 24 Q CB -0.396 28.115 28.738 -0.378 0.000 0.907 24 Q HN 0.444 nan 8.270 nan 0.000 0.418 25 L N -0.536 120.548 121.223 -0.231 0.000 1.990 25 L HA -0.257 4.082 4.340 -0.000 0.000 0.213 25 L C 2.119 178.993 176.870 0.007 0.000 1.072 25 L CA 2.104 56.911 54.840 -0.055 0.000 0.755 25 L CB -0.509 41.566 42.059 0.026 0.000 0.889 25 L HN 0.188 nan 8.230 nan 0.000 0.432 26 S N -0.908 114.781 115.700 -0.019 0.000 2.399 26 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 26 S C 1.763 176.409 174.600 0.076 0.000 1.022 26 S CA 1.658 59.869 58.200 0.019 0.000 0.983 26 S CB -0.473 62.711 63.200 -0.028 0.000 0.803 26 S HN 0.597 nan 8.310 nan 0.000 0.480 27 T N 1.193 115.770 114.554 0.039 0.000 2.708 27 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 27 T C 1.449 176.281 174.700 0.220 0.000 1.037 27 T CA 1.321 63.544 62.100 0.205 0.000 1.146 27 T CB -0.506 68.419 68.868 0.096 0.000 0.865 27 T HN 0.533 nan 8.240 nan 0.000 0.435 28 Y N 1.739 122.112 120.300 0.122 0.000 2.114 28 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 28 Y C 2.869 178.823 175.900 0.090 0.000 1.143 28 Y CA 0.391 58.558 58.100 0.111 0.000 1.135 28 Y CB -0.279 38.280 38.460 0.164 0.000 0.980 28 Y HN 0.158 nan 8.280 nan 0.000 0.499 29 N N 0.564 119.413 118.700 0.249 0.000 2.094 29 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 29 N C 1.336 176.708 175.510 -0.231 0.000 1.023 29 N CA 1.908 54.947 53.050 -0.017 0.000 0.857 29 N CB -0.656 37.866 38.487 0.058 0.000 1.013 29 N HN 0.465 nan 8.380 nan 0.000 0.426 30 D N 0.350 120.745 120.400 -0.009 0.000 2.077 30 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 30 D C 2.083 178.319 176.300 -0.107 0.000 0.986 30 D CA 0.521 54.521 54.000 0.000 0.000 0.829 30 D CB -0.209 40.727 40.800 0.226 0.000 0.983 30 D HN 0.034 nan 8.370 nan 0.000 0.453 31 L N 0.697 121.883 121.223 -0.061 0.000 1.965 31 L HA -0.280 4.060 4.340 -0.000 0.000 0.226 31 L C 2.394 179.205 176.870 -0.098 0.000 1.083 31 L CA 2.891 57.666 54.840 -0.108 0.000 0.790 31 L CB -1.515 40.506 42.059 -0.064 0.000 0.898 31 L HN 0.458 nan 8.230 nan 0.000 0.439 32 H N -1.577 117.457 119.070 -0.060 0.000 2.457 32 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 32 H C 1.970 177.234 175.328 -0.107 0.000 1.092 32 H CA 2.016 58.000 56.048 -0.108 0.000 1.309 32 H CB -0.777 28.926 29.762 -0.097 0.000 1.382 32 H HN 0.465 nan 8.280 nan 0.000 0.535 33 L N -0.067 120.895 121.223 -0.435 0.000 2.109 33 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 33 L C 2.168 178.974 176.870 -0.106 0.000 1.086 33 L CA 1.541 56.251 54.840 -0.217 0.000 0.760 33 L CB -0.290 41.626 42.059 -0.238 0.000 0.910 33 L HN 0.424 nan 8.230 nan 0.000 0.437 34 T N -0.087 114.379 114.554 -0.146 0.000 2.812 34 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 34 T C 1.951 176.522 174.700 -0.214 0.000 1.042 34 T CA 0.632 62.631 62.100 -0.168 0.000 1.140 34 T CB -0.026 68.700 68.868 -0.236 0.000 0.870 34 T HN 0.037 nan 8.240 nan 0.000 0.445 35 L N 1.154 122.259 121.223 -0.198 0.000 1.990 35 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 35 L C 2.488 179.187 176.870 -0.285 0.000 1.072 35 L CA 1.918 56.632 54.840 -0.209 0.000 0.755 35 L CB -1.084 40.863 42.059 -0.186 0.000 0.889 35 L HN 0.180 nan 8.230 nan 0.000 0.432 36 K N -1.102 119.082 120.400 -0.360 0.000 2.152 36 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 36 K C 2.152 178.208 176.600 -0.907 0.000 1.048 36 K CA 1.149 57.004 56.287 -0.720 0.000 0.933 36 K CB -0.262 31.795 32.500 -0.738 0.000 0.721 36 K HN 0.339 nan 8.250 nan 0.000 0.447 37 H N -0.466 118.337 119.070 -0.443 0.000 2.319 37 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 37 H C 1.788 177.095 175.328 -0.034 0.000 1.092 37 H CA 2.123 58.157 56.048 -0.023 0.000 1.302 37 H CB -0.257 29.543 29.762 0.064 0.000 1.373 37 H HN 0.062 nan 8.280 nan 0.000 0.497 38 V N -0.479 119.305 119.914 -0.217 0.000 2.548 38 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 38 V C 2.294 178.255 176.094 -0.223 0.000 1.055 38 V CA 2.337 64.411 62.300 -0.377 0.000 1.065 38 V CB -0.855 30.724 31.823 -0.407 0.000 0.681 38 V HN 0.617 nan 8.190 nan 0.000 0.462 39 H N -0.763 118.105 119.070 -0.337 0.000 2.460 39 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 39 H C 1.781 177.122 175.328 0.022 0.000 1.103 39 H CA 2.701 58.587 56.048 -0.271 0.000 1.292 39 H CB -0.178 29.244 29.762 -0.565 0.000 1.376 39 H HN 0.646 nan 8.280 nan 0.000 0.531 40 W N -0.088 121.203 121.300 -0.014 0.000 2.630 40 W HA 0.157 4.817 4.660 -0.000 0.000 0.275 40 W C 1.010 177.470 176.519 -0.097 0.000 1.192 40 W CA 0.081 57.387 57.345 -0.066 0.000 1.410 40 W CB -0.446 28.983 29.460 -0.052 0.000 1.075 40 W HN 0.238 nan 8.180 nan 0.000 0.581 41 N N 0.847 119.589 118.700 0.069 0.000 2.313 41 N HA 0.062 4.802 4.740 -0.000 0.000 0.207 41 N C -0.000 175.564 175.510 0.091 0.000 1.141 41 N CA 0.271 53.343 53.050 0.037 0.000 0.830 41 N CB 0.840 39.338 38.487 0.019 0.000 1.008 41 N HN -0.192 nan 8.380 nan 0.000 0.481 42 V N 1.470 121.424 119.914 0.067 0.000 2.607 42 V HA 0.384 4.504 4.120 -0.000 0.000 0.289 42 V C 0.428 176.590 176.094 0.114 0.000 1.053 42 V CA -0.631 61.787 62.300 0.196 0.000 0.996 42 V CB 1.551 33.520 31.823 0.242 0.000 0.995 42 V HN 0.090 nan 8.190 nan 0.000 0.476 43 V N 1.308 121.284 119.914 0.102 0.000 3.048 43 V HA 1.118 5.238 4.120 -0.000 0.000 0.303 43 V C -0.266 175.852 176.094 0.040 0.000 1.214 43 V CA 0.210 62.465 62.300 -0.074 0.000 0.984 43 V CB 1.395 33.145 31.823 -0.122 0.000 1.054 43 V HN 1.413 nan 8.190 nan 0.000 0.430 44 G N 2.981 111.800 108.800 0.031 0.000 2.327 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 44 G C -2.923 172.030 174.900 0.088 0.000 1.290 44 G CA 0.256 45.398 45.100 0.069 0.000 0.857 44 G HN 0.573 nan 8.290 nan 0.000 0.520 45 P HA 0.101 nan 4.420 nan 0.000 0.217 45 P C 0.829 178.188 177.300 0.098 0.000 1.154 45 P CA 1.021 64.164 63.100 0.071 0.000 0.841 45 P CB 0.103 31.830 31.700 0.045 0.000 0.788 46 N N -0.224 118.540 118.700 0.105 0.000 2.558 46 N HA 0.003 4.743 4.740 -0.000 0.000 0.281 46 N C 0.786 176.374 175.510 0.129 0.000 1.219 46 N CA -0.426 52.681 53.050 0.094 0.000 0.942 46 N CB -0.748 37.783 38.487 0.074 0.000 1.241 46 N HN 0.039 nan 8.380 nan 0.000 0.511 47 F N 1.988 121.947 119.950 0.016 0.000 2.000 47 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 47 F C 1.885 177.702 175.800 0.029 0.000 1.159 47 F CA 1.231 59.237 58.000 0.010 0.000 1.183 47 F CB -0.333 38.652 39.000 -0.026 0.000 0.959 47 F HN -0.023 nan 8.300 nan 0.000 0.490 48 I N 1.399 121.630 120.570 -0.566 0.000 2.113 48 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 48 I C 2.801 178.737 176.117 -0.302 0.000 1.057 48 I CA 1.893 62.844 61.300 -0.581 0.000 1.314 48 I CB -2.160 35.703 38.000 -0.227 0.000 1.022 48 I HN 0.453 nan 8.210 nan 0.000 0.408 49 G N 0.600 109.310 108.800 -0.151 0.000 2.766 49 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 49 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 49 G C 1.774 176.602 174.900 -0.120 0.000 1.225 49 G CA 1.923 46.969 45.100 -0.089 0.000 0.784 49 G HN 0.320 nan 8.290 nan 0.000 0.631 50 V N 0.635 120.479 119.914 -0.116 0.000 2.237 50 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 50 V C 2.372 178.394 176.094 -0.119 0.000 1.046 50 V CA 2.537 64.746 62.300 -0.152 0.000 1.007 50 V CB -0.971 30.783 31.823 -0.114 0.000 0.638 50 V HN 0.660 nan 8.190 nan 0.000 0.445 51 H N 0.592 119.501 119.070 -0.268 0.000 2.297 51 H HA -0.288 4.268 4.556 -0.000 0.000 0.289 51 H C 2.270 177.565 175.328 -0.056 0.000 1.105 51 H CA 2.724 58.625 56.048 -0.245 0.000 1.219 51 H CB -0.133 29.185 29.762 -0.740 0.000 1.351 51 H HN 0.527 nan 8.280 nan 0.000 0.481 52 E N -0.771 119.310 120.200 -0.199 0.000 2.158 52 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 52 E C 2.308 178.797 176.600 -0.184 0.000 0.982 52 E CA 0.682 56.964 56.400 -0.196 0.000 0.823 52 E CB -0.091 29.537 29.700 -0.120 0.000 0.766 52 E HN 0.596 nan 8.360 nan 0.000 0.468 53 M N 0.468 119.965 119.600 -0.173 0.000 2.358 53 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 53 M C 1.491 177.738 176.300 -0.088 0.000 1.064 53 M CA 1.322 56.514 55.300 -0.180 0.000 1.093 53 M CB 0.063 32.515 32.600 -0.247 0.000 1.401 53 M HN 0.108 nan 8.290 nan 0.000 0.440 54 I N -0.441 120.066 120.570 -0.107 0.000 2.400 54 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 54 I C 1.908 177.860 176.117 -0.275 0.000 1.109 54 I CA 0.598 61.829 61.300 -0.115 0.000 1.425 54 I CB -0.769 37.154 38.000 -0.129 0.000 1.094 54 I HN 0.210 nan 8.210 nan 0.000 0.425 55 D N 1.466 121.630 120.400 -0.393 0.000 2.154 55 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 55 D C -0.370 175.751 176.300 -0.299 0.000 1.003 55 D CA 1.994 55.731 54.000 -0.438 0.000 0.849 55 D CB -1.508 39.046 40.800 -0.410 0.000 0.942 55 D HN 0.215 nan 8.370 nan 0.000 0.446 56 P HA -0.148 nan 4.420 nan 0.000 0.215 56 P C 1.408 178.586 177.300 -0.203 0.000 1.157 56 P CA 1.735 64.732 63.100 -0.172 0.000 0.874 56 P CB -0.051 31.588 31.700 -0.102 0.000 0.790 57 Q N -0.354 119.311 119.800 -0.225 0.000 2.234 57 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 57 Q C 1.711 177.495 176.000 -0.359 0.000 0.980 57 Q CA 1.480 57.065 55.803 -0.363 0.000 0.869 57 Q CB -1.044 27.170 28.738 -0.872 0.000 0.912 57 Q HN 0.037 nan 8.270 nan 0.000 0.436 58 V N 0.164 119.880 119.914 -0.330 0.000 2.300 58 V HA -0.116 4.004 4.120 -0.000 0.000 0.241 58 V C 2.041 177.950 176.094 -0.309 0.000 1.034 58 V CA 1.679 63.800 62.300 -0.297 0.000 1.021 58 V CB -0.493 31.136 31.823 -0.324 0.000 0.662 58 V HN 0.324 nan 8.190 nan 0.000 0.458 59 E N -0.104 119.918 120.200 -0.295 0.000 2.396 59 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 59 E C 1.875 178.277 176.600 -0.329 0.000 1.023 59 E CA 0.957 57.188 56.400 -0.282 0.000 0.857 59 E CB -0.016 29.547 29.700 -0.228 0.000 0.775 59 E HN 0.379 nan 8.360 nan 0.000 0.525 60 L N -0.542 120.460 121.223 -0.367 0.000 2.200 60 L HA -0.033 4.307 4.340 -0.000 0.000 0.200 60 L C 2.157 178.590 176.870 -0.729 0.000 1.072 60 L CA 0.918 55.445 54.840 -0.523 0.000 0.787 60 L CB -0.343 41.473 42.059 -0.406 0.000 0.957 60 L HN -0.163 nan 8.230 nan 0.000 0.459 61 V N 0.282 119.923 119.914 -0.455 0.000 2.427 61 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 61 V C 2.739 178.633 176.094 -0.332 0.000 1.051 61 V CA 1.881 63.979 62.300 -0.337 0.000 1.048 61 V CB -0.761 30.962 31.823 -0.166 0.000 0.666 61 V HN 0.468 nan 8.190 nan 0.000 0.456 62 R N 0.270 120.536 120.500 -0.390 0.000 2.193 62 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 62 R C 2.228 178.348 176.300 -0.299 0.000 1.110 62 R CA 1.337 57.181 56.100 -0.428 0.000 0.988 62 R CB -0.477 29.486 30.300 -0.562 0.000 0.871 62 R HN 0.565 nan 8.270 nan 0.000 0.458 63 G N -0.571 107.988 108.800 -0.402 0.000 2.421 63 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 63 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 63 G C 0.735 175.446 174.900 -0.315 0.000 1.143 63 G CA 0.298 45.163 45.100 -0.391 0.000 0.784 63 G HN 0.317 nan 8.290 nan 0.000 0.541 64 Y N 1.074 121.186 120.300 -0.314 0.000 2.561 64 Y HA 0.340 4.890 4.550 -0.000 0.000 0.291 64 Y C 2.757 178.682 175.900 0.042 0.000 1.141 64 Y CA -0.319 57.588 58.100 -0.322 0.000 1.303 64 Y CB -0.396 37.529 38.460 -0.892 0.000 1.015 64 Y HN 0.265 nan 8.280 nan 0.000 0.547 65 A N 0.219 123.135 122.820 0.161 0.000 1.832 65 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 65 A C 1.964 179.649 177.584 0.169 0.000 1.204 65 A CA 1.779 53.965 52.037 0.249 0.000 0.606 65 A CB -0.994 18.111 19.000 0.176 0.000 0.849 65 A HN 0.351 nan 8.150 nan 0.000 0.445 66 D N -0.607 119.840 120.400 0.079 0.000 2.133 66 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 66 D C 1.886 178.244 176.300 0.096 0.000 0.997 66 D CA 1.853 55.891 54.000 0.063 0.000 0.840 66 D CB -0.159 40.649 40.800 0.013 0.000 0.947 66 D HN 0.606 nan 8.370 nan 0.000 0.452 67 E N -0.759 119.515 120.200 0.124 0.000 2.038 67 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 67 E C 2.249 178.964 176.600 0.192 0.000 1.000 67 E CA 1.317 57.818 56.400 0.169 0.000 0.803 67 E CB 0.043 29.893 29.700 0.250 0.000 0.750 67 E HN 0.162 nan 8.360 nan 0.000 0.448 68 V N 1.117 121.186 119.914 0.258 0.000 2.237 68 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 68 V C 2.341 178.514 176.094 0.131 0.000 1.046 68 V CA 1.907 64.332 62.300 0.208 0.000 1.007 68 V CB -0.898 31.081 31.823 0.260 0.000 0.638 68 V HN 0.383 nan 8.190 nan 0.000 0.445 69 A N -0.205 122.692 122.820 0.128 0.000 1.859 69 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 69 A C 2.125 179.756 177.584 0.078 0.000 1.198 69 A CA 2.132 54.223 52.037 0.090 0.000 0.629 69 A CB -0.737 18.315 19.000 0.087 0.000 0.830 69 A HN 0.629 nan 8.150 nan 0.000 0.446 70 E N -1.187 119.061 120.200 0.081 0.000 2.333 70 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 70 E C 2.128 178.772 176.600 0.074 0.000 1.010 70 E CA 1.244 57.687 56.400 0.071 0.000 0.841 70 E CB -0.109 29.629 29.700 0.063 0.000 0.757 70 E HN 0.515 nan 8.360 nan 0.000 0.508 71 R N 1.103 121.650 120.500 0.079 0.000 2.080 71 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 71 R C 1.966 178.304 176.300 0.063 0.000 1.107 71 R CA 0.878 57.021 56.100 0.071 0.000 0.980 71 R CB -0.322 30.020 30.300 0.070 0.000 0.879 71 R HN 0.097 nan 8.270 nan 0.000 0.439 72 I N 0.703 121.306 120.570 0.056 0.000 2.127 72 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 72 I C 2.315 178.461 176.117 0.048 0.000 1.075 72 I CA 1.561 62.885 61.300 0.039 0.000 1.334 72 I CB -0.593 37.424 38.000 0.028 0.000 1.040 72 I HN 0.311 nan 8.210 nan 0.000 0.405 73 A N 0.511 123.370 122.820 0.064 0.000 1.948 73 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 73 A C 2.356 180.036 177.584 0.161 0.000 1.177 73 A CA 2.621 54.712 52.037 0.090 0.000 0.636 73 A CB -1.220 17.836 19.000 0.093 0.000 0.815 73 A HN 0.455 nan 8.150 nan 0.000 0.449 74 T N 0.467 115.109 114.554 0.146 0.000 2.759 74 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 74 T C 1.750 176.599 174.700 0.249 0.000 1.042 74 T CA 1.461 63.674 62.100 0.188 0.000 1.140 74 T CB -0.374 68.559 68.868 0.110 0.000 0.864 74 T HN 0.394 nan 8.240 nan 0.000 0.455 75 L N -0.133 121.171 121.223 0.134 0.000 2.141 75 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 75 L C 2.380 179.250 176.870 -0.000 0.000 1.094 75 L CA 1.362 56.251 54.840 0.081 0.000 0.763 75 L CB -0.395 41.681 42.059 0.028 0.000 0.908 75 L HN 0.610 nan 8.230 nan 0.000 0.437 76 G N -1.950 106.794 108.800 -0.093 0.000 3.134 76 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.195 76 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.195 76 G C 0.482 175.222 174.900 -0.266 0.000 1.054 76 G CA -0.002 44.847 45.100 -0.418 0.000 0.828 76 G HN 0.335 nan 8.290 nan 0.000 0.462 77 K N 0.572 120.893 120.400 -0.132 0.000 2.132 77 K HA 0.797 5.117 4.320 -0.000 0.000 0.240 77 K C 0.494 177.062 176.600 -0.053 0.000 1.036 77 K CA 0.629 56.863 56.287 -0.088 0.000 0.888 77 K CB 0.474 32.939 32.500 -0.058 0.000 1.071 77 K HN 1.293 nan 8.250 nan 0.000 0.502 78 S N 1.500 117.179 115.700 -0.035 0.000 2.566 78 S HA 0.540 5.010 4.470 -0.000 0.000 0.324 78 S C -2.576 172.023 174.600 -0.001 0.000 1.081 78 S CA -1.595 56.599 58.200 -0.011 0.000 1.105 78 S CB 0.579 63.772 63.200 -0.012 0.000 0.981 78 S HN 0.528 nan 8.310 nan 0.000 0.464 79 P HA 0.183 nan 4.420 nan 0.000 0.267 79 P C -0.965 176.345 177.300 0.017 0.000 1.200 79 P CA -0.028 63.084 63.100 0.019 0.000 0.772 79 P CB 0.352 32.073 31.700 0.036 0.000 0.855 80 K N 1.270 121.679 120.400 0.015 0.000 2.502 80 K HA 0.557 4.877 4.320 -0.000 0.000 0.254 80 K C -0.013 176.601 176.600 0.025 0.000 0.947 80 K CA -0.458 55.837 56.287 0.015 0.000 0.834 80 K CB 1.456 33.957 32.500 0.002 0.000 1.112 80 K HN 0.634 nan 8.250 nan 0.000 0.427 81 G N 2.178 110.999 108.800 0.035 0.000 4.683 81 G HA2 0.054 4.014 3.960 -0.000 0.000 0.273 81 G HA3 0.054 4.014 3.960 -0.000 0.000 0.273 81 G C 0.001 174.930 174.900 0.049 0.000 1.065 81 G CA -0.299 44.830 45.100 0.050 0.000 0.837 81 G HN 0.554 nan 8.290 nan 0.000 0.526 82 T N -2.109 112.466 114.554 0.035 0.000 2.918 82 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 82 T C -1.492 173.227 174.700 0.032 0.000 1.001 82 T CA -1.599 60.522 62.100 0.034 0.000 1.041 82 T CB 2.376 71.259 68.868 0.025 0.000 1.028 82 T HN -0.171 nan 8.240 nan 0.000 0.511 83 P HA -0.065 nan 4.420 nan 0.000 0.217 83 P C 1.689 179.003 177.300 0.023 0.000 1.148 83 P CA 1.284 64.403 63.100 0.031 0.000 0.828 83 P CB -0.331 31.389 31.700 0.033 0.000 0.783 84 G N 0.320 109.130 108.800 0.018 0.000 2.556 84 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 84 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 84 G C 1.700 176.601 174.900 0.002 0.000 1.258 84 G CA 1.106 46.211 45.100 0.009 0.000 0.811 84 G HN 0.287 nan 8.290 nan 0.000 0.557 85 A N 0.707 123.528 122.820 0.001 0.000 1.954 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 85 A C 2.403 179.978 177.584 -0.014 0.000 1.199 85 A CA 2.060 54.092 52.037 -0.008 0.000 0.657 85 A CB -0.577 18.423 19.000 -0.001 0.000 0.823 85 A HN 0.629 nan 8.150 nan 0.000 0.463 86 I N -1.223 119.347 120.570 0.000 0.000 2.142 86 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 86 I C 2.184 178.293 176.117 -0.013 0.000 1.078 86 I CA 2.162 63.464 61.300 0.002 0.000 1.343 86 I CB -0.171 37.846 38.000 0.029 0.000 1.046 86 I HN 0.329 nan 8.210 nan 0.000 0.405 87 I N 1.380 121.951 120.570 0.001 0.000 2.657 87 I HA -0.304 3.866 4.170 -0.000 0.000 0.261 87 I C 2.233 178.324 176.117 -0.044 0.000 1.212 87 I CA 1.674 62.971 61.300 -0.004 0.000 1.453 87 I CB -0.720 37.286 38.000 0.011 0.000 1.092 87 I HN 0.303 nan 8.210 nan 0.000 0.452 88 K N -0.119 120.250 120.400 -0.052 0.000 2.063 88 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 88 K C 1.724 178.257 176.600 -0.112 0.000 1.039 88 K CA 1.099 57.344 56.287 -0.069 0.000 0.957 88 K CB -0.179 32.291 32.500 -0.049 0.000 0.764 88 K HN 0.193 nan 8.250 nan 0.000 0.447 89 D N 1.538 121.868 120.400 -0.116 0.000 2.263 89 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 89 D C 0.585 176.724 176.300 -0.268 0.000 0.971 89 D CA 0.786 54.693 54.000 -0.155 0.000 0.867 89 D CB -0.068 40.658 40.800 -0.123 0.000 0.929 89 D HN 0.376 nan 8.370 nan 0.000 0.492 90 R N 0.772 121.073 120.500 -0.332 0.000 2.582 90 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 90 R C 0.156 176.048 176.300 -0.679 0.000 1.078 90 R CA 0.021 55.709 56.100 -0.687 0.000 1.127 90 R CB 0.188 30.091 30.300 -0.662 0.000 1.038 90 R HN -0.148 nan 8.270 nan 0.000 0.500 91 T N -0.479 113.476 114.554 -0.999 0.000 3.393 91 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 91 T C -0.911 173.614 174.700 -0.292 0.000 1.008 91 T CA -0.796 60.996 62.100 -0.513 0.000 1.053 91 T CB -0.658 68.006 68.868 -0.341 0.000 1.120 91 T HN 0.749 nan 8.240 nan 0.000 0.538 92 W N -0.740 120.564 121.300 0.007 0.000 2.874 92 W HA 0.739 5.399 4.660 -0.000 0.000 0.403 92 W C -1.932 174.598 176.519 0.019 0.000 1.144 92 W CA -1.102 56.254 57.345 0.018 0.000 1.175 92 W CB 0.091 29.567 29.460 0.027 0.000 1.483 92 W HN -0.147 nan 8.180 nan 0.000 0.591 93 D N 1.598 122.231 120.400 0.387 0.000 2.308 93 D HA 0.186 4.826 4.640 -0.000 0.000 0.242 93 D C -0.629 175.803 176.300 0.220 0.000 1.059 93 D CA -0.257 53.885 54.000 0.236 0.000 0.830 93 D CB 1.544 42.426 40.800 0.137 0.000 1.161 93 D HN 0.429 nan 8.370 nan 0.000 0.494 94 D N 0.577 121.099 120.400 0.202 0.000 2.548 94 D HA -0.171 4.469 4.640 -0.000 0.000 0.231 94 D C 0.116 176.491 176.300 0.124 0.000 1.142 94 D CA 0.005 54.090 54.000 0.142 0.000 0.866 94 D CB 0.201 41.061 40.800 0.100 0.000 1.190 94 D HN 0.232 nan 8.370 nan 0.000 0.469 95 Y N 2.084 122.361 120.300 -0.039 0.000 2.914 95 Y HA -0.213 4.337 4.550 -0.000 0.000 0.381 95 Y C 1.173 177.095 175.900 0.037 0.000 1.223 95 Y CA 0.617 58.718 58.100 0.002 0.000 1.612 95 Y CB 0.081 38.553 38.460 0.020 0.000 1.092 95 Y HN 0.488 nan 8.280 nan 0.000 0.549 96 S N 2.695 118.284 115.700 -0.185 0.000 2.558 96 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 96 S C 0.224 174.735 174.600 -0.149 0.000 0.975 96 S CA 0.095 58.221 58.200 -0.123 0.000 0.912 96 S CB 0.050 63.190 63.200 -0.100 0.000 0.776 96 S HN 0.350 nan 8.310 nan 0.000 0.526 97 V N 3.478 123.180 119.914 -0.353 0.000 2.498 97 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 97 V C 0.498 176.735 176.094 0.237 0.000 1.048 97 V CA -0.411 61.790 62.300 -0.165 0.000 0.967 97 V CB 0.922 32.507 31.823 -0.396 0.000 0.988 97 V HN 0.236 nan 8.190 nan 0.000 0.473 98 E N 3.451 123.756 120.200 0.175 0.000 3.362 98 E HA 0.308 4.658 4.350 -0.000 0.000 0.253 98 E C 0.289 177.025 176.600 0.226 0.000 0.962 98 E CA -1.040 55.495 56.400 0.224 0.000 1.399 98 E CB 0.426 30.201 29.700 0.126 0.000 1.668 98 E HN 0.565 nan 8.360 nan 0.000 0.563 99 R N 1.476 122.064 120.500 0.147 0.000 2.458 99 R HA 0.016 4.356 4.340 -0.000 0.000 0.303 99 R C -0.550 175.817 176.300 0.113 0.000 1.013 99 R CA 0.689 56.877 56.100 0.147 0.000 1.026 99 R CB 0.181 30.516 30.300 0.060 0.000 0.948 99 R HN 0.361 nan 8.270 nan 0.000 0.417 100 D N 1.576 122.076 120.400 0.168 0.000 2.759 100 D HA 0.139 4.779 4.640 -0.000 0.000 0.321 100 D C -0.579 175.757 176.300 0.059 0.000 1.267 100 D CA -0.216 53.783 54.000 -0.000 0.000 0.933 100 D CB 1.949 42.620 40.800 -0.215 0.000 1.431 100 D HN 0.648 nan 8.370 nan 0.000 0.504 101 T N -1.611 112.946 114.554 0.005 0.000 2.701 101 T HA 0.174 4.524 4.350 -0.000 0.000 0.303 101 T C 1.733 176.512 174.700 0.132 0.000 1.030 101 T CA -0.266 61.868 62.100 0.057 0.000 1.010 101 T CB 0.371 69.254 68.868 0.024 0.000 1.007 101 T HN 0.101 nan 8.240 nan 0.000 0.532 102 V N 1.542 121.540 119.914 0.141 0.000 2.237 102 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 102 V C 3.095 179.263 176.094 0.123 0.000 1.046 102 V CA 1.645 64.043 62.300 0.163 0.000 1.007 102 V CB -1.107 30.795 31.823 0.131 0.000 0.638 102 V HN 0.790 nan 8.190 nan 0.000 0.445 103 Q N 0.493 120.341 119.800 0.079 0.000 2.047 103 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 103 Q C 2.436 178.460 176.000 0.040 0.000 1.005 103 Q CA 2.486 58.321 55.803 0.054 0.000 0.866 103 Q CB -1.274 27.484 28.738 0.034 0.000 0.938 103 Q HN 0.644 nan 8.270 nan 0.000 0.414 104 A N 1.868 124.686 122.820 -0.003 0.000 1.863 104 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 104 A C 1.981 179.542 177.584 -0.038 0.000 1.233 104 A CA 2.085 54.075 52.037 -0.079 0.000 0.655 104 A CB -1.201 17.676 19.000 -0.205 0.000 0.839 104 A HN 0.474 nan 8.150 nan 0.000 0.454 105 H N -0.332 118.814 119.070 0.126 0.000 2.265 105 H HA -0.125 4.431 4.556 -0.000 0.000 0.295 105 H C 2.242 177.683 175.328 0.188 0.000 1.084 105 H CA 1.841 58.034 56.048 0.242 0.000 1.261 105 H CB -0.805 29.107 29.762 0.249 0.000 1.360 105 H HN 0.424 nan 8.280 nan 0.000 0.487 106 L N 0.226 121.579 121.223 0.218 0.000 2.021 106 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 106 L C 2.944 179.869 176.870 0.090 0.000 1.074 106 L CA 1.277 56.170 54.840 0.088 0.000 0.760 106 L CB -0.630 41.427 42.059 -0.002 0.000 0.889 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 A N -0.209 122.662 122.820 0.086 0.000 1.858 107 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 107 A C 2.532 180.178 177.584 0.103 0.000 1.190 107 A CA 1.914 53.993 52.037 0.070 0.000 0.617 107 A CB -0.839 18.187 19.000 0.043 0.000 0.827 107 A HN 0.432 nan 8.150 nan 0.000 0.443 108 A N -0.888 122.013 122.820 0.135 0.000 1.908 108 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 108 A C 2.124 179.885 177.584 0.294 0.000 1.181 108 A CA 1.797 53.942 52.037 0.181 0.000 0.627 108 A CB -0.596 18.493 19.000 0.148 0.000 0.818 108 A HN 0.524 nan 8.150 nan 0.000 0.445 109 L N 0.202 121.622 121.223 0.329 0.000 2.093 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 109 L C 2.061 179.076 176.870 0.241 0.000 1.085 109 L CA 2.374 57.384 54.840 0.285 0.000 0.755 109 L CB -0.609 41.571 42.059 0.202 0.000 0.904 109 L HN 0.519 nan 8.230 nan 0.000 0.435 110 D N -0.615 119.875 120.400 0.151 0.000 2.126 110 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 110 D C 2.060 178.462 176.300 0.170 0.000 1.001 110 D CA 1.837 55.910 54.000 0.121 0.000 0.841 110 D CB -0.098 40.749 40.800 0.079 0.000 0.949 110 D HN 0.206 nan 8.370 nan 0.000 0.446 111 L N 0.078 121.387 121.223 0.144 0.000 2.046 111 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 111 L C 2.739 179.675 176.870 0.109 0.000 1.077 111 L CA 0.863 55.773 54.840 0.118 0.000 0.747 111 L CB -0.983 41.131 42.059 0.091 0.000 0.896 111 L HN 0.043 nan 8.230 nan 0.000 0.432 112 V N -1.839 118.149 119.914 0.124 0.000 2.332 112 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 112 V C 2.286 178.378 176.094 -0.003 0.000 1.055 112 V CA 1.669 63.969 62.300 -0.001 0.000 1.038 112 V CB -0.957 30.878 31.823 0.020 0.000 0.651 112 V HN 0.308 nan 8.190 nan 0.000 0.450 113 Y N 0.987 121.301 120.300 0.024 0.000 2.293 113 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 113 Y C 2.461 178.403 175.900 0.069 0.000 1.137 113 Y CA 1.387 59.528 58.100 0.068 0.000 1.202 113 Y CB -0.692 37.853 38.460 0.140 0.000 0.990 113 Y HN 0.304 nan 8.280 nan 0.000 0.537 114 N N -0.396 118.415 118.700 0.185 0.000 2.025 114 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 114 N C 2.178 177.746 175.510 0.098 0.000 1.044 114 N CA 1.719 54.848 53.050 0.132 0.000 0.851 114 N CB -1.012 37.541 38.487 0.111 0.000 1.036 114 N HN 0.365 nan 8.380 nan 0.000 0.422 115 G N -0.443 108.402 108.800 0.075 0.000 2.509 115 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 115 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 115 G C 1.396 176.365 174.900 0.115 0.000 1.124 115 G CA 0.626 45.791 45.100 0.108 0.000 0.776 115 G HN 0.197 nan 8.290 nan 0.000 0.547 116 V N 0.609 120.534 119.914 0.019 0.000 2.575 116 V HA 0.077 4.197 4.120 -0.000 0.000 0.242 116 V C 2.641 178.767 176.094 0.054 0.000 1.045 116 V CA 0.678 62.987 62.300 0.014 0.000 1.065 116 V CB -0.121 31.607 31.823 -0.158 0.000 0.717 116 V HN 0.348 nan 8.190 nan 0.000 0.467 117 I N 0.053 120.663 120.570 0.068 0.000 2.315 117 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 117 I C 2.514 178.676 176.117 0.074 0.000 1.117 117 I CA 1.573 62.927 61.300 0.090 0.000 1.404 117 I CB -0.270 37.805 38.000 0.125 0.000 1.071 117 I HN 0.382 nan 8.210 nan 0.000 0.419 118 E N 1.291 121.537 120.200 0.077 0.000 2.017 118 E HA -0.264 4.085 4.350 -0.000 0.000 0.193 118 E C 1.687 178.321 176.600 0.056 0.000 0.997 118 E CA 1.828 58.268 56.400 0.066 0.000 0.804 118 E CB 0.034 29.779 29.700 0.074 0.000 0.757 118 E HN 0.357 nan 8.360 nan 0.000 0.448 119 D N -0.617 119.826 120.400 0.071 0.000 2.190 119 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 119 D C 1.797 178.108 176.300 0.019 0.000 0.992 119 D CA 1.556 55.587 54.000 0.050 0.000 0.854 119 D CB -0.144 40.705 40.800 0.082 0.000 0.936 119 D HN 0.143 nan 8.370 nan 0.000 0.462 120 T N 0.046 114.616 114.554 0.027 0.000 2.698 120 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 120 T C 1.901 176.602 174.700 0.001 0.000 1.044 120 T CA 0.604 62.708 62.100 0.007 0.000 1.149 120 T CB 0.001 68.890 68.868 0.035 0.000 0.864 120 T HN 0.048 nan 8.240 nan 0.000 0.419 121 R N 1.348 121.858 120.500 0.016 0.000 2.133 121 R HA -0.174 4.166 4.340 -0.000 0.000 0.245 121 R C 2.901 179.201 176.300 0.001 0.000 1.137 121 R CA 2.335 58.441 56.100 0.010 0.000 0.947 121 R CB -1.037 29.275 30.300 0.021 0.000 0.865 121 R HN 0.518 nan 8.270 nan 0.000 0.437 122 K N 0.653 121.055 120.400 0.004 0.000 2.032 122 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 122 K C 2.264 178.856 176.600 -0.014 0.000 1.048 122 K CA 2.037 58.322 56.287 -0.003 0.000 0.927 122 K CB -1.080 31.421 32.500 0.001 0.000 0.712 122 K HN 0.241 nan 8.250 nan 0.000 0.441 123 S N 0.294 115.981 115.700 -0.021 0.000 2.442 123 S HA -0.001 4.469 4.470 -0.000 0.000 0.236 123 S C 1.932 176.511 174.600 -0.036 0.000 1.007 123 S CA 1.197 59.376 58.200 -0.035 0.000 0.965 123 S CB -0.447 62.722 63.200 -0.050 0.000 0.773 123 S HN 0.501 nan 8.310 nan 0.000 0.504 124 I N 0.719 121.270 120.570 -0.031 0.000 2.206 124 I HA -0.109 4.061 4.170 -0.000 0.000 0.239 124 I C 2.598 178.701 176.117 -0.024 0.000 1.078 124 I CA 1.127 62.408 61.300 -0.032 0.000 1.367 124 I CB -0.437 37.546 38.000 -0.028 0.000 1.078 124 I HN 0.207 nan 8.210 nan 0.000 0.413 125 E N 1.575 121.765 120.200 -0.017 0.000 2.114 125 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 125 E C 2.082 178.673 176.600 -0.014 0.000 1.008 125 E CA 1.686 58.078 56.400 -0.013 0.000 0.810 125 E CB -0.099 29.596 29.700 -0.008 0.000 0.739 125 E HN 0.185 nan 8.360 nan 0.000 0.456 126 K N -0.541 119.849 120.400 -0.017 0.000 2.283 126 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 126 K C 1.791 178.379 176.600 -0.020 0.000 1.048 126 K CA 0.761 57.037 56.287 -0.018 0.000 0.948 126 K CB 0.029 32.517 32.500 -0.021 0.000 0.742 126 K HN 0.212 nan 8.250 nan 0.000 0.458 127 L N -0.028 121.182 121.223 -0.023 0.000 2.307 127 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 127 L C 2.074 178.933 176.870 -0.018 0.000 1.099 127 L CA 0.500 55.326 54.840 -0.023 0.000 0.816 127 L CB -0.111 41.929 42.059 -0.030 0.000 0.952 127 L HN 0.226 nan 8.230 nan 0.000 0.455 128 E N 0.402 120.593 120.200 -0.016 0.000 2.333 128 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 128 E C 1.172 177.766 176.600 -0.010 0.000 1.010 128 E CA 1.335 57.728 56.400 -0.012 0.000 0.841 128 E CB 0.192 29.885 29.700 -0.011 0.000 0.757 128 E HN 0.452 nan 8.360 nan 0.000 0.508 129 D N -0.820 119.574 120.400 -0.011 0.000 2.338 129 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 129 D C 1.719 178.013 176.300 -0.009 0.000 0.997 129 D CA 0.234 54.229 54.000 -0.009 0.000 0.880 129 D CB 0.330 41.125 40.800 -0.009 0.000 0.980 129 D HN 0.266 nan 8.370 nan 0.000 0.509 130 L N 0.082 121.298 121.223 -0.011 0.000 2.129 130 L HA 0.098 4.438 4.340 -0.000 0.000 0.200 130 L C 0.585 177.450 176.870 -0.008 0.000 1.159 130 L CA 0.607 55.441 54.840 -0.010 0.000 0.795 130 L CB -0.017 42.034 42.059 -0.014 0.000 0.951 130 L HN -0.153 nan 8.230 nan 0.000 0.463 131 D N -1.100 119.294 120.400 -0.009 0.000 2.620 131 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 131 D C 0.481 176.776 176.300 -0.008 0.000 1.207 131 D CA -0.299 53.698 54.000 -0.006 0.000 0.884 131 D CB 1.518 42.316 40.800 -0.003 0.000 1.262 131 D HN 0.045 nan 8.370 nan 0.000 0.552 132 L N 2.864 124.084 121.223 -0.006 0.000 2.131 132 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 132 L C 2.106 178.972 176.870 -0.007 0.000 1.092 132 L CA 0.675 55.511 54.840 -0.007 0.000 0.759 132 L CB -0.144 41.913 42.059 -0.004 0.000 0.903 132 L HN 0.415 nan 8.230 nan 0.000 0.435 133 V N -1.195 118.718 119.914 -0.002 0.000 2.237 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 133 V C 2.298 178.388 176.094 -0.006 0.000 1.046 133 V CA 2.048 64.349 62.300 0.002 0.000 1.007 133 V CB -0.530 31.299 31.823 0.010 0.000 0.638 133 V HN 0.364 nan 8.190 nan 0.000 0.445 134 S N -0.928 114.767 115.700 -0.009 0.000 2.571 134 S HA -0.205 4.265 4.470 -0.000 0.000 0.245 134 S C 1.680 176.253 174.600 -0.045 0.000 0.976 134 S CA 1.166 59.353 58.200 -0.022 0.000 0.954 134 S CB -0.270 62.919 63.200 -0.017 0.000 0.756 134 S HN 0.652 nan 8.310 nan 0.000 0.535 135 Q N 0.876 120.653 119.800 -0.037 0.000 2.252 135 Q HA -0.036 4.304 4.340 -0.000 0.000 0.195 135 Q C 1.644 177.612 176.000 -0.052 0.000 0.974 135 Q CA 0.708 56.483 55.803 -0.047 0.000 0.846 135 Q CB -0.209 28.511 28.738 -0.030 0.000 0.943 135 Q HN 0.361 nan 8.270 nan 0.000 0.516 136 D N 0.631 121.013 120.400 -0.029 0.000 2.203 136 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 136 D C 1.959 178.240 176.300 -0.031 0.000 0.997 136 D CA 1.105 55.094 54.000 -0.018 0.000 0.863 136 D CB -0.128 40.672 40.800 0.000 0.000 0.928 136 D HN 0.280 nan 8.370 nan 0.000 0.458 137 L N -0.416 120.777 121.223 -0.050 0.000 1.961 137 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 137 L C 2.260 178.947 176.870 -0.305 0.000 1.072 137 L CA 0.990 55.777 54.840 -0.088 0.000 0.749 137 L CB -0.336 41.685 42.059 -0.062 0.000 0.889 137 L HN 0.149 nan 8.230 nan 0.000 0.432 138 L N -0.001 121.030 121.223 -0.320 0.000 2.081 138 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 138 L C 2.544 179.263 176.870 -0.251 0.000 1.080 138 L CA 1.921 56.520 54.840 -0.402 0.000 0.754 138 L CB -0.899 41.035 42.059 -0.208 0.000 0.893 138 L HN 0.415 nan 8.230 nan 0.000 0.433 139 I N -0.358 120.136 120.570 -0.127 0.000 2.076 139 I HA -0.352 3.818 4.170 -0.000 0.000 0.237 139 I C 2.756 178.862 176.117 -0.019 0.000 1.059 139 I CA 1.383 62.652 61.300 -0.053 0.000 1.317 139 I CB -0.546 37.438 38.000 -0.026 0.000 1.037 139 I HN 0.230 nan 8.210 nan 0.000 0.398 140 A N 0.439 123.265 122.820 0.010 0.000 1.909 140 A HA -0.344 3.976 4.320 -0.000 0.000 0.221 140 A C 2.105 179.753 177.584 0.107 0.000 1.223 140 A CA 2.481 54.571 52.037 0.088 0.000 0.658 140 A CB -1.707 17.387 19.000 0.157 0.000 0.831 140 A HN 0.586 nan 8.150 nan 0.000 0.462 141 H N -0.945 117.988 119.070 -0.227 0.000 2.289 141 H HA -0.121 4.434 4.556 -0.000 0.000 0.296 141 H C 2.619 177.825 175.328 -0.203 0.000 1.091 141 H CA 0.871 56.608 56.048 -0.517 0.000 1.274 141 H CB -0.226 29.097 29.762 -0.731 0.000 1.364 141 H HN 0.608 nan 8.280 nan 0.000 0.490 142 A N 1.290 124.135 122.820 0.041 0.000 1.903 142 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 142 A C 2.756 180.385 177.584 0.075 0.000 1.191 142 A CA 1.909 53.981 52.037 0.059 0.000 0.638 142 A CB -1.538 17.483 19.000 0.036 0.000 0.823 142 A HN 0.552 nan 8.150 nan 0.000 0.451 143 G N -0.968 107.868 108.800 0.061 0.000 2.513 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 143 G C 1.513 176.469 174.900 0.094 0.000 1.160 143 G CA 1.585 46.722 45.100 0.062 0.000 0.767 143 G HN 0.576 nan 8.290 nan 0.000 0.571 144 E N -0.652 119.629 120.200 0.135 0.000 2.122 144 E HA 0.083 4.433 4.350 -0.000 0.000 0.190 144 E C 2.571 179.326 176.600 0.258 0.000 0.977 144 E CA -0.067 56.450 56.400 0.195 0.000 0.820 144 E CB -0.167 29.680 29.700 0.245 0.000 0.770 144 E HN 0.187 nan 8.360 nan 0.000 0.462 145 L N 1.181 122.547 121.223 0.238 0.000 1.970 145 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 145 L C 2.079 179.188 176.870 0.398 0.000 1.071 145 L CA 1.945 56.994 54.840 0.348 0.000 0.751 145 L CB -1.297 40.897 42.059 0.225 0.000 0.889 145 L HN 0.268 nan 8.230 nan 0.000 0.432 146 E N -0.577 119.774 120.200 0.253 0.000 2.070 146 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 146 E C 2.225 178.927 176.600 0.171 0.000 1.004 146 E CA 1.479 57.998 56.400 0.199 0.000 0.805 146 E CB -0.091 29.674 29.700 0.109 0.000 0.744 146 E HN 0.326 nan 8.360 nan 0.000 0.451 147 K N 0.510 120.991 120.400 0.135 0.000 2.009 147 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 147 K C 2.121 178.774 176.600 0.088 0.000 1.049 147 K CA 1.463 57.788 56.287 0.062 0.000 0.929 147 K CB -0.345 32.175 32.500 0.032 0.000 0.714 147 K HN 0.093 nan 8.250 nan 0.000 0.440 148 F N 2.273 122.274 119.950 0.085 0.000 2.120 148 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 148 F C 2.660 178.461 175.800 0.002 0.000 1.095 148 F CA 2.152 60.240 58.000 0.147 0.000 1.249 148 F CB -0.382 38.702 39.000 0.139 0.000 0.995 148 F HN 0.259 nan 8.300 nan 0.000 0.480 149 Q N -0.410 119.406 119.800 0.028 0.000 2.045 149 Q HA -0.327 4.013 4.340 -0.000 0.000 0.206 149 Q C 2.197 178.124 176.000 -0.120 0.000 0.991 149 Q CA 2.452 58.173 55.803 -0.137 0.000 0.851 149 Q CB -0.900 27.911 28.738 0.121 0.000 0.911 149 Q HN 0.666 nan 8.270 nan 0.000 0.418 150 W N 0.618 121.797 121.300 -0.202 0.000 2.290 150 W HA -0.299 4.361 4.660 -0.000 0.000 0.318 150 W C 1.577 177.985 176.519 -0.184 0.000 1.248 150 W CA 2.029 59.251 57.345 -0.204 0.000 1.263 150 W CB -0.865 28.431 29.460 -0.273 0.000 1.147 150 W HN 0.245 nan 8.180 nan 0.000 0.494 151 F N 0.309 120.009 119.950 -0.417 0.000 2.065 151 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 151 F C 2.494 177.990 175.800 -0.506 0.000 1.112 151 F CA 2.213 59.841 58.000 -0.620 0.000 1.212 151 F CB -1.568 37.074 39.000 -0.598 0.000 0.975 151 F HN -0.251 nan 8.300 nan 0.000 0.476 152 V N 0.190 119.843 119.914 -0.435 0.000 2.231 152 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 152 V C 2.463 178.460 176.094 -0.162 0.000 1.054 152 V CA 2.283 64.355 62.300 -0.380 0.000 1.015 152 V CB -0.797 30.791 31.823 -0.391 0.000 0.638 152 V HN 0.251 nan 8.190 nan 0.000 0.444 153 R N 0.215 120.627 120.500 -0.146 0.000 2.083 153 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 153 R C 2.402 178.646 176.300 -0.094 0.000 1.137 153 R CA 1.523 57.580 56.100 -0.072 0.000 0.951 153 R CB -0.764 29.529 30.300 -0.012 0.000 0.851 153 R HN 0.547 nan 8.270 nan 0.000 0.434 154 A N 0.472 123.142 122.820 -0.251 0.000 2.139 154 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 154 A C 1.282 178.747 177.584 -0.200 0.000 1.159 154 A CA 1.539 53.395 52.037 -0.301 0.000 0.662 154 A CB -0.590 18.023 19.000 -0.646 0.000 0.796 154 A HN 0.367 nan 8.150 nan 0.000 0.463 155 H N -1.223 117.733 119.070 -0.190 0.000 2.551 155 H HA 0.272 4.828 4.556 -0.000 0.000 0.266 155 H C 1.295 176.577 175.328 -0.077 0.000 0.977 155 H CA 0.966 56.939 56.048 -0.126 0.000 1.163 155 H CB 0.114 29.803 29.762 -0.122 0.000 1.381 155 H HN 0.450 nan 8.280 nan 0.000 0.581 156 L N -0.624 120.616 121.223 0.028 0.000 2.731 156 L HA 0.203 4.543 4.340 -0.000 0.000 0.240 156 L C 0.539 177.411 176.870 0.003 0.000 1.120 156 L CA -0.020 54.831 54.840 0.019 0.000 0.913 156 L CB 0.450 42.524 42.059 0.024 0.000 1.213 156 L HN 0.129 nan 8.230 nan 0.000 0.515 157 E N 0.170 120.362 120.200 -0.013 0.000 2.391 157 E HA 0.157 4.507 4.350 -0.000 0.000 0.255 157 E C 0.049 176.644 176.600 -0.007 0.000 1.187 157 E CA -0.063 56.334 56.400 -0.005 0.000 0.941 157 E CB 1.289 30.987 29.700 -0.003 0.000 1.010 157 E HN 0.007 nan 8.360 nan 0.000 0.458 158 S N -0.631 115.070 115.700 0.001 0.000 2.638 158 S HA 0.402 4.872 4.470 -0.000 0.000 0.256 158 S C 0.791 175.391 174.600 0.000 0.000 1.089 158 S CA 0.234 58.434 58.200 0.000 0.000 1.020 158 S CB 0.676 63.879 63.200 0.005 0.000 1.252 158 S HN 0.521 nan 8.310 nan 0.000 0.542 159 A N -0.601 122.221 122.820 0.003 0.000 2.235 159 A HA 0.528 4.848 4.320 -0.000 0.000 0.208 159 A C 0.920 178.509 177.584 0.009 0.000 1.172 159 A CA 0.967 53.006 52.037 0.004 0.000 0.786 159 A CB -1.175 17.827 19.000 0.003 0.000 0.804 159 A HN 1.261 nan 8.150 nan 0.000 0.479 160 G N 0.000 108.807 108.800 0.012 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.018 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925