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 3lyc_1_I DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.968 174.900 0.113 0.000 0.946 0 G CA 0.000 45.182 45.100 0.137 0.000 0.502 28 D N -0.102 120.323 120.400 0.041 0.000 2.340 28 D HA 0.293 4.933 4.640 0.000 0.000 0.217 28 D C 1.756 178.067 176.300 0.018 0.000 1.081 28 D CA 0.746 54.763 54.000 0.027 0.000 0.842 28 D CB 0.141 40.952 40.800 0.019 0.000 0.934 28 D HN 1.756 nan 8.370 nan 0.000 0.511 29 G N 0.938 109.750 108.800 0.019 0.000 2.189 29 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 29 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 29 G C 0.415 175.311 174.900 -0.007 0.000 0.975 29 G CA 0.206 45.311 45.100 0.009 0.000 0.644 29 G HN 0.539 nan 8.290 nan 0.000 0.537 30 N N 0.880 119.573 118.700 -0.012 0.000 2.895 30 N HA 0.339 5.079 4.740 0.000 0.000 0.277 30 N C 0.283 175.763 175.510 -0.050 0.000 1.185 30 N CA -0.455 52.578 53.050 -0.029 0.000 1.106 30 N CB -0.486 37.985 38.487 -0.027 0.000 1.422 30 N HN 0.272 nan 8.380 nan 0.000 0.521 31 I N 1.058 121.597 120.570 -0.053 0.000 2.581 31 I HA 0.004 4.174 4.170 0.000 0.000 0.285 31 I C 1.154 177.204 176.117 -0.112 0.000 1.129 31 I CA 0.426 61.680 61.300 -0.077 0.000 1.397 31 I CB 0.444 38.407 38.000 -0.062 0.000 1.399 31 I HN 0.195 nan 8.210 nan 0.000 0.537 32 T N 4.699 119.154 114.554 -0.164 0.000 2.885 32 T HA 0.542 4.893 4.350 0.000 0.000 0.285 32 T C -0.279 174.261 174.700 -0.266 0.000 1.019 32 T CA -0.515 61.453 62.100 -0.219 0.000 1.010 32 T CB 0.726 69.420 68.868 -0.290 0.000 1.022 32 T HN 0.561 nan 8.240 nan 0.000 0.466 33 T N 5.172 119.583 114.554 -0.239 0.000 2.770 33 T HA 0.418 4.768 4.350 0.000 0.000 0.297 33 T C -0.684 173.853 174.700 -0.272 0.000 0.997 33 T CA -0.701 61.261 62.100 -0.230 0.000 0.949 33 T CB 0.632 69.407 68.868 -0.155 0.000 0.941 33 T HN 0.503 nan 8.240 nan 0.000 0.457 34 E N 2.989 122.984 120.200 -0.341 0.000 2.171 34 E HA 0.237 4.587 4.350 0.000 0.000 0.271 34 E C -0.427 176.053 176.600 -0.200 0.000 0.916 34 E CA -0.731 55.466 56.400 -0.339 0.000 0.774 34 E CB 1.564 30.896 29.700 -0.613 0.000 1.128 34 E HN 0.377 nan 8.360 nan 0.000 0.403 35 N N 4.025 122.643 118.700 -0.136 0.000 2.437 35 N HA 0.142 4.882 4.740 0.000 0.000 0.243 35 N C -0.830 174.643 175.510 -0.062 0.000 1.041 35 N CA -0.327 52.670 53.050 -0.088 0.000 0.940 35 N CB 0.379 38.828 38.487 -0.063 0.000 1.133 35 N HN 0.369 nan 8.380 nan 0.000 0.506 36 I N 4.852 125.378 120.570 -0.073 0.000 2.325 36 I HA 0.323 4.493 4.170 0.000 0.000 0.291 36 I C -1.970 174.147 176.117 -0.001 0.000 1.019 36 I CA -2.398 58.872 61.300 -0.050 0.000 1.302 36 I CB 0.730 38.641 38.000 -0.147 0.000 1.401 36 I HN 0.224 nan 8.210 nan 0.000 0.485 37 P HA 0.193 nan 4.420 nan 0.000 0.271 37 P C -0.690 176.644 177.300 0.057 0.000 1.220 37 P CA 0.006 63.130 63.100 0.040 0.000 0.768 37 P CB 0.724 32.449 31.700 0.041 0.000 0.848 38 V N 0.134 120.093 119.914 0.074 0.000 2.888 38 V HA 0.764 4.884 4.120 0.000 0.000 0.309 38 V C -0.077 176.087 176.094 0.117 0.000 1.114 38 V CA -0.889 61.471 62.300 0.100 0.000 0.940 38 V CB 1.723 33.621 31.823 0.125 0.000 1.021 38 V HN 0.567 nan 8.190 nan 0.000 0.426 39 S N 1.483 117.246 115.700 0.105 0.000 2.694 39 S HA 0.540 5.010 4.470 0.000 0.000 0.278 39 S C 0.094 174.737 174.600 0.072 0.000 1.152 39 S CA -0.405 57.833 58.200 0.063 0.000 1.010 39 S CB 1.016 64.230 63.200 0.023 0.000 1.104 39 S HN 1.148 nan 8.310 nan 0.000 0.547 40 E N 0.558 120.712 120.200 -0.076 0.000 2.558 40 E HA 0.139 4.489 4.350 0.000 0.000 0.255 40 E C -1.196 175.247 176.600 -0.261 0.000 0.968 40 E CA 0.004 56.283 56.400 -0.202 0.000 0.939 40 E CB -0.011 29.512 29.700 -0.295 0.000 0.921 40 E HN 0.622 nan 8.360 nan 0.000 0.477 41 Y N 1.856 122.069 120.300 -0.145 0.000 2.544 41 Y HA 0.380 4.930 4.550 0.000 0.000 0.342 41 Y C -0.896 175.052 175.900 0.080 0.000 1.062 41 Y CA -1.166 56.913 58.100 -0.035 0.000 1.023 41 Y CB 1.324 39.798 38.460 0.024 0.000 1.308 41 Y HN 0.361 nan 8.280 nan 0.000 0.457 42 D N 0.731 121.267 120.400 0.227 0.000 2.540 42 D HA 0.183 4.823 4.640 0.000 0.000 0.229 42 D C -0.754 175.652 176.300 0.177 0.000 1.250 42 D CA 0.001 54.088 54.000 0.145 0.000 0.817 42 D CB 0.109 40.987 40.800 0.131 0.000 1.060 42 D HN 0.594 nan 8.370 nan 0.000 0.508 43 C N 0.984 120.447 119.300 0.272 0.000 2.535 43 C HA 0.762 5.223 4.460 0.000 0.000 0.319 43 C C -1.653 173.440 174.990 0.172 0.000 1.171 43 C CA -0.876 58.231 59.018 0.149 0.000 1.394 43 C CB 0.365 28.158 27.740 0.089 0.000 1.990 43 C HN 0.350 nan 8.230 nan 0.000 0.466 44 L N 5.691 126.969 121.223 0.091 0.000 2.343 44 L HA 0.645 4.985 4.340 0.000 0.000 0.278 44 L C -0.578 176.314 176.870 0.036 0.000 0.996 44 L CA 0.365 55.243 54.840 0.064 0.000 0.831 44 L CB 1.350 43.472 42.059 0.104 0.000 1.232 44 L HN 0.775 nan 8.230 nan 0.000 0.413 45 E N 5.666 125.884 120.200 0.029 0.000 2.191 45 E HA 0.593 4.943 4.350 0.000 0.000 0.263 45 E C -1.461 175.168 176.600 0.047 0.000 0.881 45 E CA -0.699 55.718 56.400 0.028 0.000 0.757 45 E CB 2.141 31.847 29.700 0.011 0.000 1.147 45 E HN 0.389 nan 8.360 nan 0.000 0.414 46 L N 1.894 123.151 121.223 0.057 0.000 2.341 46 L HA 0.527 4.867 4.340 0.000 0.000 0.267 46 L C -0.320 176.582 176.870 0.053 0.000 1.009 46 L CA -0.616 54.270 54.840 0.077 0.000 0.819 46 L CB 1.803 43.919 42.059 0.096 0.000 1.323 46 L HN 0.514 nan 8.230 nan 0.000 0.425 47 E N 0.801 121.042 120.200 0.069 0.000 2.287 47 E HA 0.697 5.047 4.350 0.000 0.000 0.274 47 E C -0.868 175.785 176.600 0.089 0.000 0.896 47 E CA -0.372 56.056 56.400 0.047 0.000 0.788 47 E CB 1.828 31.537 29.700 0.016 0.000 1.244 47 E HN 0.798 nan 8.360 nan 0.000 0.408 48 G N 1.818 110.641 108.800 0.039 0.000 2.317 48 G HA2 0.468 4.429 3.960 0.000 0.000 0.293 48 G HA3 0.468 4.429 3.960 0.000 0.000 0.293 48 G C -1.071 173.817 174.900 -0.020 0.000 1.287 48 G CA -0.303 44.827 45.100 0.051 0.000 0.850 48 G HN 0.609 nan 8.290 nan 0.000 0.515 49 G N -1.322 107.465 108.800 -0.022 0.000 2.495 49 G HA2 0.866 4.826 3.960 0.000 0.000 0.318 49 G HA3 0.866 4.826 3.960 0.000 0.000 0.318 49 G C 0.572 175.473 174.900 0.001 0.000 1.257 49 G CA 0.860 45.957 45.100 -0.006 0.000 0.962 49 G HN 2.314 nan 8.290 nan 0.000 0.483 53 V N 4.488 124.529 119.914 0.212 0.000 2.459 53 V HA 0.618 4.738 4.120 0.000 0.000 0.295 53 V C -0.349 175.881 176.094 0.227 0.000 1.029 53 V CA -0.657 61.775 62.300 0.221 0.000 0.874 53 V CB 2.183 34.143 31.823 0.229 0.000 0.985 53 V HN 0.848 nan 8.190 nan 0.000 0.438 54 N N 3.607 122.430 118.700 0.206 0.000 2.569 54 N HA 0.337 5.077 4.740 0.000 0.000 0.254 54 N C -1.367 174.274 175.510 0.219 0.000 1.004 54 N CA -0.298 52.864 53.050 0.186 0.000 0.904 54 N CB 1.824 40.372 38.487 0.102 0.000 1.165 54 N HN 0.776 nan 8.380 nan 0.000 0.513 55 Y N 1.689 122.087 120.300 0.164 0.000 2.409 55 Y HA 0.574 5.124 4.550 0.000 0.000 0.339 55 Y C -0.221 175.759 175.900 0.134 0.000 1.033 55 Y CA -0.462 57.740 58.100 0.169 0.000 1.094 55 Y CB 1.284 39.876 38.460 0.220 0.000 1.210 55 Y HN 0.404 nan 8.280 nan 0.000 0.456 56 T N 3.107 117.065 114.554 -0.993 0.000 2.909 56 T HA 0.316 4.666 4.350 0.000 0.000 0.299 56 T C -1.325 172.823 174.700 -0.920 0.000 1.073 56 T CA -1.068 60.622 62.100 -0.684 0.000 0.999 56 T CB 1.769 70.470 68.868 -0.280 0.000 1.098 56 T HN 0.760 nan 8.240 nan 0.000 0.477 57 Q N 1.751 121.325 119.800 -0.377 0.000 2.290 57 Q HA 0.628 4.969 4.340 0.000 0.000 0.259 57 Q C -0.785 175.157 176.000 -0.097 0.000 0.941 57 Q CA -0.510 55.217 55.803 -0.127 0.000 0.912 57 Q CB 0.898 29.692 28.738 0.093 0.000 1.244 57 Q HN 0.995 nan 8.270 nan 0.000 0.441 58 S N 1.618 117.269 115.700 -0.082 0.000 2.625 58 S HA 0.183 4.653 4.470 0.000 0.000 0.271 58 S C -0.164 174.411 174.600 -0.041 0.000 1.161 58 S CA -0.783 57.381 58.200 -0.060 0.000 0.820 58 S CB 1.266 64.424 63.200 -0.071 0.000 1.137 58 S HN 0.672 nan 8.310 nan 0.000 0.470 59 D N 0.749 121.130 120.400 -0.032 0.000 2.363 59 D HA 0.266 4.906 4.640 0.000 0.000 0.220 59 D C 0.936 177.222 176.300 -0.023 0.000 0.994 59 D CA 0.667 54.653 54.000 -0.023 0.000 0.890 59 D CB -0.235 40.554 40.800 -0.018 0.000 0.906 59 D HN 0.833 nan 8.370 nan 0.000 0.530 60 A N 0.565 123.368 122.820 -0.028 0.000 2.327 60 A HA 0.441 4.761 4.320 0.000 0.000 0.255 60 A C -2.239 175.332 177.584 -0.022 0.000 1.099 60 A CA -0.903 51.120 52.037 -0.023 0.000 0.801 60 A CB -0.257 18.729 19.000 -0.024 0.000 1.062 60 A HN 0.070 nan 8.150 nan 0.000 0.496 61 P HA 0.253 nan 4.420 nan 0.000 0.271 61 P C -0.596 176.705 177.300 0.002 0.000 1.218 61 P CA -0.114 62.982 63.100 -0.006 0.000 0.780 61 P CB 0.299 32.002 31.700 0.004 0.000 0.901 62 E N 0.604 120.806 120.200 0.003 0.000 2.534 62 E HA 0.339 4.689 4.350 0.000 0.000 0.264 62 E C 0.775 177.450 176.600 0.124 0.000 0.981 62 E CA 1.148 57.579 56.400 0.051 0.000 0.948 62 E CB -0.162 29.587 29.700 0.083 0.000 0.934 62 E HN 0.558 nan 8.360 nan 0.000 0.459 63 G N 1.074 109.979 108.800 0.175 0.000 2.659 63 G HA2 0.619 4.579 3.960 0.000 0.000 0.296 63 G HA3 0.619 4.579 3.960 0.000 0.000 0.296 63 G C -1.838 173.161 174.900 0.165 0.000 1.369 63 G CA -0.639 44.540 45.100 0.131 0.000 0.937 63 G HN 0.343 nan 8.290 nan 0.000 0.485 64 L N 0.043 121.319 121.223 0.088 0.000 2.493 64 L HA 0.763 5.103 4.340 0.000 0.000 0.265 64 L C -0.997 175.862 176.870 -0.017 0.000 0.954 64 L CA -0.637 54.233 54.840 0.050 0.000 0.844 64 L CB 2.265 44.338 42.059 0.022 0.000 1.302 64 L HN 0.655 nan 8.230 nan 0.000 0.405 65 E N 4.058 124.240 120.200 -0.030 0.000 2.256 65 E HA 0.624 4.975 4.350 0.000 0.000 0.268 65 E C -1.700 174.835 176.600 -0.109 0.000 0.877 65 E CA -0.733 55.620 56.400 -0.079 0.000 0.757 65 E CB 1.816 31.481 29.700 -0.058 0.000 1.183 65 E HN 0.585 nan 8.360 nan 0.000 0.418 66 I N 3.864 124.323 120.570 -0.184 0.000 2.406 66 I HA 0.284 4.454 4.170 0.000 0.000 0.290 66 I C -0.435 175.527 176.117 -0.260 0.000 0.999 66 I CA -0.429 60.730 61.300 -0.234 0.000 1.124 66 I CB 1.708 39.520 38.000 -0.313 0.000 1.289 66 I HN 0.322 nan 8.210 nan 0.000 0.441 67 K N 4.951 125.195 120.400 -0.261 0.000 2.449 67 K HA 0.713 5.033 4.320 0.000 0.000 0.257 67 K C -0.822 175.605 176.600 -0.288 0.000 0.989 67 K CA -0.110 56.036 56.287 -0.234 0.000 0.916 67 K CB 1.103 33.516 32.500 -0.144 0.000 1.136 67 K HN 0.756 nan 8.250 nan 0.000 0.439 68 T N 1.276 115.656 114.554 -0.290 0.000 2.665 68 T HA 0.185 4.535 4.350 0.000 0.000 0.303 68 T C -1.523 173.099 174.700 -0.129 0.000 1.334 68 T CA -0.738 61.210 62.100 -0.253 0.000 1.011 68 T CB 0.992 69.553 68.868 -0.512 0.000 1.573 68 T HN 0.563 nan 8.240 nan 0.000 0.492 69 D N 1.620 121.992 120.400 -0.046 0.000 2.455 69 D HA 0.260 4.900 4.640 0.000 0.000 0.241 69 D C 1.527 177.829 176.300 0.004 0.000 1.138 69 D CA 0.218 54.212 54.000 -0.010 0.000 0.877 69 D CB 1.181 42.002 40.800 0.035 0.000 1.187 69 D HN 0.678 nan 8.370 nan 0.000 0.451 70 R N 3.598 124.087 120.500 -0.018 0.000 2.105 70 R HA -0.217 4.123 4.340 0.000 0.000 0.239 70 R C 1.534 177.875 176.300 0.068 0.000 1.135 70 R CA 2.058 58.157 56.100 -0.001 0.000 0.967 70 R CB -1.402 28.877 30.300 -0.035 0.000 0.861 70 R HN 0.693 nan 8.270 nan 0.000 0.442 71 N N 0.516 119.236 118.700 0.033 0.000 2.300 71 N HA -0.025 4.716 4.740 0.000 0.000 0.179 71 N C 1.658 177.148 175.510 -0.034 0.000 1.016 71 N CA 1.691 54.744 53.050 0.004 0.000 0.876 71 N CB -0.238 38.247 38.487 -0.003 0.000 0.979 71 N HN 0.539 nan 8.380 nan 0.000 0.432 72 I N -0.462 120.112 120.570 0.006 0.000 2.617 72 I HA -0.066 4.104 4.170 0.000 0.000 0.256 72 I C 1.819 177.971 176.117 0.059 0.000 1.167 72 I CA 0.451 61.734 61.300 -0.027 0.000 1.469 72 I CB -0.246 37.797 38.000 0.072 0.000 1.098 72 I HN -0.061 nan 8.210 nan 0.000 0.436 73 F N 2.256 122.188 119.950 -0.031 0.000 2.216 73 F HA -0.183 4.344 4.527 0.000 0.000 0.300 73 F C 2.196 178.053 175.800 0.095 0.000 1.085 73 F CA 1.610 59.636 58.000 0.044 0.000 1.326 73 F CB -0.091 38.888 39.000 -0.035 0.000 1.027 73 F HN 0.044 nan 8.300 nan 0.000 0.497 74 E N -0.114 120.109 120.200 0.039 0.000 2.285 74 E HA -0.126 4.224 4.350 0.000 0.000 0.194 74 E C 1.534 177.997 176.600 -0.229 0.000 0.997 74 E CA 0.750 57.112 56.400 -0.064 0.000 0.845 74 E CB -0.063 29.621 29.700 -0.027 0.000 0.782 74 E HN 0.453 nan 8.360 nan 0.000 0.491 75 K N -0.250 119.944 120.400 -0.344 0.000 2.404 75 K HA 0.094 4.415 4.320 0.000 0.000 0.194 75 K C -0.283 176.120 176.600 -0.329 0.000 1.023 75 K CA 0.055 55.994 56.287 -0.579 0.000 1.094 75 K CB 0.429 32.380 32.500 -0.914 0.000 0.841 75 K HN 0.021 nan 8.250 nan 0.000 0.523 76 Y N 1.564 121.632 120.300 -0.388 0.000 2.534 76 Y HA 0.157 4.707 4.550 0.000 0.000 0.329 76 Y C 0.084 175.551 175.900 -0.721 0.000 1.154 76 Y CA -1.112 56.684 58.100 -0.505 0.000 1.192 76 Y CB 1.391 39.551 38.460 -0.499 0.000 1.275 76 Y HN 0.010 nan 8.280 nan 0.000 0.491 77 E N 0.718 120.480 120.200 -0.731 0.000 2.312 77 E HA 0.521 4.871 4.350 0.000 0.000 0.267 77 E C -1.874 174.190 176.600 -0.892 0.000 0.894 77 E CA -0.774 55.233 56.400 -0.655 0.000 0.773 77 E CB 1.722 31.257 29.700 -0.274 0.000 1.241 77 E HN 0.467 nan 8.360 nan 0.000 0.432 78 F N 0.866 120.818 119.950 0.003 0.000 2.619 78 F HA 0.346 4.873 4.527 0.000 0.000 0.382 78 F C -0.309 175.485 175.800 -0.011 0.000 1.466 78 F CA -0.914 57.093 58.000 0.010 0.000 1.137 78 F CB 0.365 39.370 39.000 0.009 0.000 1.205 78 F HN 0.237 nan 8.300 nan 0.000 0.525 79 N N 0.787 119.534 118.700 0.078 0.000 2.513 79 N HA 0.390 5.130 4.740 0.000 0.000 0.274 79 N C -0.396 175.136 175.510 0.036 0.000 1.189 79 N CA -0.269 52.815 53.050 0.058 0.000 0.975 79 N CB 2.116 40.620 38.487 0.029 0.000 1.157 79 N HN -0.052 nan 8.380 nan 0.000 0.465 80 V N 0.900 120.838 119.914 0.041 0.000 2.394 80 V HA 0.259 4.379 4.120 0.000 0.000 0.282 80 V C 0.290 176.422 176.094 0.063 0.000 1.031 80 V CA -0.511 61.816 62.300 0.045 0.000 0.881 80 V CB 1.076 32.934 31.823 0.058 0.000 0.982 80 V HN 0.599 nan 8.190 nan 0.000 0.451 81 E N 4.633 124.877 120.200 0.072 0.000 2.218 81 E HA 0.294 4.644 4.350 0.000 0.000 0.263 81 E C -0.405 176.262 176.600 0.111 0.000 0.879 81 E CA -0.662 55.783 56.400 0.076 0.000 0.762 81 E CB 0.779 30.506 29.700 0.046 0.000 1.166 81 E HN 0.708 nan 8.360 nan 0.000 0.415 82 N N 4.587 123.369 118.700 0.137 0.000 2.707 82 N HA -0.245 4.495 4.740 0.000 0.000 0.253 82 N C -0.555 175.118 175.510 0.272 0.000 0.998 82 N CA 1.665 54.813 53.050 0.164 0.000 0.751 82 N CB -1.560 36.971 38.487 0.072 0.000 0.920 82 N HN 0.856 nan 8.380 nan 0.000 0.539 83 H N -3.340 115.781 119.070 0.086 0.000 2.992 83 H HA -0.192 4.364 4.556 0.000 0.000 0.266 83 H C -0.395 175.024 175.328 0.151 0.000 1.200 83 H CA 1.153 57.279 56.048 0.130 0.000 1.135 83 H CB -1.031 28.790 29.762 0.099 0.000 1.282 83 H HN 0.420 nan 8.280 nan 0.000 0.351 84 K N 1.289 121.808 120.400 0.197 0.000 2.389 84 K HA 0.300 4.620 4.320 0.000 0.000 0.261 84 K C -0.343 176.297 176.600 0.066 0.000 1.014 84 K CA -0.811 55.553 56.287 0.128 0.000 0.920 84 K CB 1.853 34.399 32.500 0.078 0.000 1.149 84 K HN -0.061 nan 8.250 nan 0.000 0.444 85 L N 4.237 125.464 121.223 0.007 0.000 2.325 85 L HA 0.142 4.483 4.340 0.000 0.000 0.284 85 L C -0.777 176.062 176.870 -0.051 0.000 1.089 85 L CA 0.347 55.106 54.840 -0.135 0.000 0.836 85 L CB -0.120 41.605 42.059 -0.557 0.000 1.184 85 L HN 0.397 nan 8.230 nan 0.000 0.444 86 K N 7.006 127.398 120.400 -0.013 0.000 2.293 86 K HA 0.505 4.825 4.320 0.000 0.000 0.267 86 K C -0.973 175.637 176.600 0.017 0.000 1.010 86 K CA -0.378 55.912 56.287 0.004 0.000 0.875 86 K CB 1.554 34.049 32.500 -0.007 0.000 1.106 86 K HN 0.550 nan 8.250 nan 0.000 0.450 87 I N 5.280 125.886 120.570 0.061 0.000 2.354 87 I HA 0.372 4.543 4.170 0.000 0.000 0.286 87 I C -0.091 176.110 176.117 0.140 0.000 1.007 87 I CA -0.568 60.807 61.300 0.125 0.000 1.167 87 I CB 0.763 38.935 38.000 0.287 0.000 1.320 87 I HN 0.642 nan 8.210 nan 0.000 0.458 88 R N 5.121 125.636 120.500 0.024 0.000 2.741 88 R HA 0.602 4.942 4.340 0.000 0.000 0.274 88 R C -3.355 172.481 176.300 -0.774 0.000 1.029 88 R CA -1.845 54.144 56.100 -0.185 0.000 0.880 88 R CB 0.910 31.128 30.300 -0.136 0.000 1.264 88 R HN 0.009 nan 8.270 nan 0.000 0.465 89 P HA 0.115 nan 4.420 nan 0.000 0.271 89 P C -0.889 176.204 177.300 -0.345 0.000 1.218 89 P CA -0.289 62.313 63.100 -0.829 0.000 0.780 89 P CB 0.518 32.013 31.700 -0.343 0.000 0.901 90 K N 1.752 122.040 120.400 -0.187 0.000 2.380 90 K HA -0.036 4.284 4.320 0.000 0.000 0.267 90 K C 1.399 177.983 176.600 -0.028 0.000 0.990 90 K CA -0.023 56.236 56.287 -0.047 0.000 0.946 90 K CB 0.239 32.803 32.500 0.105 0.000 0.937 90 K HN 0.242 nan 8.250 nan 0.000 0.491 91 K N 2.243 122.603 120.400 -0.067 0.000 2.074 91 K HA -0.206 4.114 4.320 0.000 0.000 0.209 91 K C 1.582 178.116 176.600 -0.111 0.000 1.048 91 K CA 1.921 58.162 56.287 -0.078 0.000 0.926 91 K CB 0.036 32.489 32.500 -0.078 0.000 0.713 91 K HN 0.653 nan 8.250 nan 0.000 0.444 92 E N -0.705 119.367 120.200 -0.214 0.000 2.511 92 E HA -0.128 4.222 4.350 0.000 0.000 0.196 92 E C 0.245 176.527 176.600 -0.530 0.000 1.066 92 E CA 0.641 56.807 56.400 -0.390 0.000 0.871 92 E CB -0.067 29.311 29.700 -0.536 0.000 0.863 92 E HN 0.355 nan 8.360 nan 0.000 0.520 93 F N -0.396 119.541 119.950 -0.022 0.000 2.772 93 F HA 0.339 4.866 4.527 0.000 0.000 0.316 93 F C 2.409 178.263 175.800 0.089 0.000 1.114 93 F CA 0.173 58.192 58.000 0.032 0.000 1.191 93 F CB 0.252 39.243 39.000 -0.014 0.000 1.065 93 F HN 0.088 nan 8.300 nan 0.000 0.534 94 R N 0.715 121.295 120.500 0.133 0.000 2.236 94 R HA 0.014 4.354 4.340 0.000 0.000 0.208 94 R C 1.754 178.082 176.300 0.047 0.000 1.036 94 R CA 1.208 57.355 56.100 0.077 0.000 1.001 94 R CB -0.900 29.401 30.300 0.003 0.000 0.896 94 R HN 0.288 nan 8.270 nan 0.000 0.464 95 K N -0.573 119.855 120.400 0.047 0.000 1.965 95 K HA -0.086 4.234 4.320 0.000 0.000 0.214 95 K C 1.610 178.226 176.600 0.026 0.000 1.046 95 K CA 1.561 57.861 56.287 0.021 0.000 0.944 95 K CB -0.399 32.108 32.500 0.013 0.000 0.726 95 K HN 0.698 nan 8.250 nan 0.000 0.441 96 H N 1.486 120.607 119.070 0.085 0.000 2.923 96 H HA 0.190 4.746 4.556 0.000 0.000 0.251 96 H C 0.071 175.392 175.328 -0.011 0.000 1.741 96 H CA -0.189 55.898 56.048 0.066 0.000 1.387 96 H CB -0.821 29.025 29.762 0.139 0.000 1.740 96 H HN 0.113 nan 8.280 nan 0.000 0.544 97 T N 2.061 116.473 114.554 -0.235 0.000 3.332 97 T HA -0.013 4.337 4.350 0.000 0.000 0.246 97 T C 1.156 175.382 174.700 -0.790 0.000 0.943 97 T CA 0.240 61.874 62.100 -0.777 0.000 0.922 97 T CB -0.729 67.863 68.868 -0.460 0.000 1.086 97 T HN 0.845 nan 8.240 nan 0.000 0.590 98 N N 1.241 119.661 118.700 -0.467 0.000 2.295 98 N HA 0.040 4.780 4.740 0.000 0.000 0.221 98 N C -0.226 175.197 175.510 -0.145 0.000 1.129 98 N CA -0.717 52.182 53.050 -0.251 0.000 0.836 98 N CB -0.790 37.640 38.487 -0.094 0.000 1.040 98 N HN 0.426 nan 8.380 nan 0.000 0.494 99 F N 0.181 120.161 119.950 0.051 0.000 2.509 99 F HA 0.460 4.987 4.527 0.000 0.000 0.350 99 F C 0.312 176.157 175.800 0.074 0.000 1.220 99 F CA -1.447 56.591 58.000 0.064 0.000 1.151 99 F CB 0.056 39.101 39.000 0.075 0.000 1.379 99 F HN -0.273 nan 8.300 nan 0.000 0.610 100 R N 4.541 125.157 120.500 0.194 0.000 2.288 100 R HA 0.299 4.639 4.340 0.000 0.000 0.330 100 R C -2.477 173.933 176.300 0.183 0.000 1.069 100 R CA -1.586 54.605 56.100 0.152 0.000 0.941 100 R CB 0.184 30.535 30.300 0.084 0.000 0.998 100 R HN 0.353 nan 8.270 nan 0.000 0.452 101 P HA 0.157 nan 4.420 nan 0.000 0.282 101 P C 0.140 177.525 177.300 0.140 0.000 1.249 101 P CA -0.499 62.722 63.100 0.202 0.000 0.806 101 P CB 1.218 33.098 31.700 0.300 0.000 0.984 102 T N -0.115 114.503 114.554 0.106 0.000 2.668 102 T HA -0.058 4.293 4.350 0.000 0.000 0.262 102 T C 0.524 175.271 174.700 0.080 0.000 1.045 102 T CA 1.359 63.503 62.100 0.074 0.000 1.152 102 T CB -0.184 68.711 68.868 0.046 0.000 0.864 102 T HN 0.497 nan 8.240 nan 0.000 0.419 103 E N -0.957 119.293 120.200 0.084 0.000 2.369 103 E HA 0.645 4.995 4.350 0.000 0.000 0.270 103 E C -1.617 175.077 176.600 0.157 0.000 0.909 103 E CA -0.699 55.756 56.400 0.091 0.000 0.775 103 E CB 2.521 32.237 29.700 0.028 0.000 1.270 103 E HN 0.105 nan 8.360 nan 0.000 0.445 107 T N 4.192 118.794 114.554 0.080 0.000 2.758 107 T HA 0.873 5.223 4.350 0.000 0.000 0.285 107 T C -0.016 174.743 174.700 0.098 0.000 0.981 107 T CA 0.046 62.192 62.100 0.078 0.000 0.965 107 T CB 1.687 70.572 68.868 0.027 0.000 0.927 107 T HN 1.207 nan 8.240 nan 0.000 0.448 108 A N 3.901 126.809 122.820 0.145 0.000 2.572 108 A HA 0.860 5.180 4.320 0.000 0.000 0.295 108 A C -1.063 176.597 177.584 0.127 0.000 1.072 108 A CA -1.068 51.099 52.037 0.216 0.000 0.691 108 A CB 1.497 20.714 19.000 0.362 0.000 1.291 108 A HN 0.835 nan 8.150 nan 0.000 0.404 109 N N -0.175 118.612 118.700 0.144 0.000 2.329 109 N HA 0.732 5.472 4.740 0.000 0.000 0.282 109 N C -1.081 174.454 175.510 0.041 0.000 1.198 109 N CA 0.109 53.111 53.050 -0.080 0.000 0.790 109 N CB 2.201 40.614 38.487 -0.123 0.000 1.579 109 N HN 1.145 nan 8.380 nan 0.000 0.475 110 S N 0.162 115.833 115.700 -0.048 0.000 2.596 110 S HA 0.459 4.929 4.470 0.000 0.000 0.270 110 S C 0.314 174.881 174.600 -0.056 0.000 1.155 110 S CA -0.853 57.251 58.200 -0.160 0.000 0.827 110 S CB 2.563 65.465 63.200 -0.496 0.000 1.130 110 S HN 0.616 nan 8.310 nan 0.000 0.467 111 R N 0.509 120.962 120.500 -0.079 0.000 2.115 111 R HA 0.253 4.593 4.340 0.000 0.000 0.226 111 R C 0.078 176.393 176.300 0.025 0.000 1.100 111 R CA 0.864 56.950 56.100 -0.022 0.000 0.980 111 R CB -0.054 30.230 30.300 -0.026 0.000 0.875 111 R HN 0.574 nan 8.270 nan 0.000 0.445 112 N N -0.235 118.481 118.700 0.027 0.000 2.329 112 N HA 0.323 5.063 4.740 0.000 0.000 0.282 112 N C -1.937 173.639 175.510 0.110 0.000 1.198 112 N CA -0.605 52.496 53.050 0.085 0.000 0.790 112 N CB 2.704 41.235 38.487 0.073 0.000 1.579 112 N HN -0.157 nan 8.380 nan 0.000 0.475 113 L N 1.832 123.166 121.223 0.185 0.000 2.516 113 L HA 0.345 4.685 4.340 0.000 0.000 0.267 113 L C 0.379 177.430 176.870 0.302 0.000 0.957 113 L CA -0.356 54.599 54.840 0.191 0.000 0.860 113 L CB 1.506 43.633 42.059 0.113 0.000 1.265 113 L HN 0.648 nan 8.230 nan 0.000 0.403 114 K N 2.684 123.142 120.400 0.097 0.000 2.373 114 K HA 0.357 4.677 4.320 0.000 0.000 0.200 114 K C 0.032 176.305 176.600 -0.546 0.000 1.054 114 K CA -0.285 55.991 56.287 -0.019 0.000 1.065 114 K CB 0.805 33.311 32.500 0.010 0.000 0.886 114 K HN 0.358 nan 8.250 nan 0.000 0.546 115 K N 0.990 121.029 120.400 -0.602 0.000 2.569 115 K HA 0.323 4.643 4.320 0.000 0.000 0.259 115 K C -2.278 174.090 176.600 -0.387 0.000 0.932 115 K CA -0.747 55.133 56.287 -0.679 0.000 0.833 115 K CB 1.981 34.288 32.500 -0.321 0.000 1.340 115 K HN 0.145 nan 8.250 nan 0.000 0.429 116 L N 3.484 124.522 121.223 -0.308 0.000 2.491 116 L HA 0.739 5.079 4.340 0.000 0.000 0.267 116 L C -1.576 175.301 176.870 0.012 0.000 0.971 116 L CA -0.334 54.491 54.840 -0.024 0.000 0.857 116 L CB 1.696 43.856 42.059 0.168 0.000 1.226 116 L HN 0.864 nan 8.230 nan 0.000 0.408 117 A N 4.000 126.825 122.820 0.009 0.000 2.365 117 A HA 0.979 5.300 4.320 0.000 0.000 0.318 117 A C -1.065 176.540 177.584 0.034 0.000 1.091 117 A CA -0.165 51.881 52.037 0.014 0.000 0.763 117 A CB 1.865 20.857 19.000 -0.014 0.000 1.248 117 A HN 0.845 nan 8.150 nan 0.000 0.442 118 A N 0.595 123.436 122.820 0.035 0.000 2.449 118 A HA 0.889 5.209 4.320 0.000 0.000 0.302 118 A C -0.417 177.179 177.584 0.020 0.000 1.048 118 A CA 0.065 52.124 52.037 0.037 0.000 0.708 118 A CB 1.469 20.501 19.000 0.053 0.000 1.274 118 A HN 2.412 nan 8.150 nan 0.000 0.410 119 A N 0.975 123.804 122.820 0.015 0.000 2.356 119 A HA 0.948 5.268 4.320 0.000 0.000 0.310 119 A C 0.579 178.164 177.584 0.001 0.000 1.075 119 A CA 0.389 52.428 52.037 0.004 0.000 0.746 119 A CB 0.927 19.926 19.000 -0.002 0.000 1.221 119 A HN 2.864 nan 8.150 nan 0.000 0.443 120 G N 0.654 109.452 108.800 -0.004 0.000 2.637 120 G HA2 0.115 4.076 3.960 0.000 0.000 0.211 120 G HA3 0.115 4.076 3.960 0.000 0.000 0.211 120 G C -0.164 174.735 174.900 -0.001 0.000 1.213 120 G CA -0.001 45.094 45.100 -0.008 0.000 1.207 120 G HN 1.631 nan 8.290 nan 0.000 0.559 121 S N 1.223 116.925 115.700 0.004 0.000 2.718 121 S HA 0.697 5.168 4.470 0.000 0.000 0.294 121 S C -0.141 174.479 174.600 0.034 0.000 1.157 121 S CA 0.398 58.608 58.200 0.018 0.000 1.121 121 S CB 1.272 64.485 63.200 0.021 0.000 1.015 121 S HN 1.530 nan 8.310 nan 0.000 0.479 122 T N 0.011 114.590 114.554 0.043 0.000 2.900 122 T HA 0.570 4.921 4.350 0.000 0.000 0.295 122 T C -1.170 173.589 174.700 0.098 0.000 1.044 122 T CA -0.712 61.432 62.100 0.073 0.000 0.995 122 T CB 1.478 70.382 68.868 0.060 0.000 1.072 122 T HN 0.565 nan 8.240 nan 0.000 0.473 123 H N 1.624 120.730 119.070 0.061 0.000 2.685 123 H HA 0.638 5.194 4.556 0.000 0.000 0.307 123 H C -1.065 174.320 175.328 0.094 0.000 1.017 123 H CA -0.630 55.458 56.048 0.067 0.000 1.237 123 H CB 0.850 30.653 29.762 0.069 0.000 1.409 123 H HN 0.585 nan 8.280 nan 0.000 0.488 124 V N 5.852 125.843 119.914 0.129 0.000 2.370 124 V HA 0.243 4.363 4.120 0.000 0.000 0.279 124 V C -0.241 175.995 176.094 0.236 0.000 1.029 124 V CA -0.862 61.554 62.300 0.192 0.000 0.870 124 V CB 1.176 33.086 31.823 0.144 0.000 0.984 124 V HN 0.827 nan 8.190 nan 0.000 0.451 125 N N 5.028 123.924 118.700 0.327 0.000 2.407 125 N HA 0.464 5.204 4.740 0.000 0.000 0.277 125 N C -1.068 174.689 175.510 0.411 0.000 0.995 125 N CA -0.567 52.726 53.050 0.405 0.000 0.903 125 N CB 2.455 41.166 38.487 0.373 0.000 1.218 125 N HN 0.385 nan 8.380 nan 0.000 0.487 126 I N 2.661 123.514 120.570 0.471 0.000 2.291 126 I HA 0.170 4.340 4.170 0.000 0.000 0.290 126 I C 0.771 177.112 176.117 0.373 0.000 1.050 126 I CA -0.362 61.208 61.300 0.449 0.000 1.245 126 I CB 0.167 38.438 38.000 0.452 0.000 1.405 126 I HN 0.263 nan 8.210 nan 0.000 0.478 127 N N 3.632 122.471 118.700 0.231 0.000 2.268 127 N HA 0.024 4.764 4.740 0.000 0.000 0.204 127 N C 0.434 175.986 175.510 0.069 0.000 1.124 127 N CA 0.039 53.160 53.050 0.119 0.000 0.838 127 N CB 0.674 39.175 38.487 0.023 0.000 0.994 127 N HN 0.662 nan 8.380 nan 0.000 0.489 128 S N -0.829 114.914 115.700 0.072 0.000 2.697 128 S HA 0.682 5.152 4.470 0.000 0.000 0.289 128 S C -3.130 171.481 174.600 0.020 0.000 1.149 128 S CA -1.465 56.748 58.200 0.022 0.000 0.850 128 S CB 2.172 65.353 63.200 -0.031 0.000 1.151 128 S HN -0.257 nan 8.310 nan 0.000 0.491 129 P HA 0.385 nan 4.420 nan 0.000 0.268 129 P C -1.249 175.998 177.300 -0.088 0.000 1.205 129 P CA -0.269 62.804 63.100 -0.045 0.000 0.771 129 P CB 0.282 31.955 31.700 -0.045 0.000 0.858 130 L N 3.246 124.353 121.223 -0.194 0.000 2.341 130 L HA 0.528 4.869 4.340 0.000 0.000 0.278 130 L C -0.856 175.776 176.870 -0.397 0.000 1.005 130 L CA -0.228 54.449 54.840 -0.272 0.000 0.818 130 L CB 1.488 43.262 42.059 -0.475 0.000 1.259 130 L HN 0.246 nan 8.230 nan 0.000 0.418 131 Q N 4.334 123.989 119.800 -0.242 0.000 2.285 131 Q HA 0.846 5.186 4.340 0.000 0.000 0.269 131 Q C -2.128 173.845 176.000 -0.045 0.000 1.030 131 Q CA -0.525 55.136 55.803 -0.236 0.000 0.788 131 Q CB 2.171 30.828 28.738 -0.136 0.000 1.266 131 Q HN 0.887 nan 8.270 nan 0.000 0.438 132 A N 3.041 125.887 122.820 0.042 0.000 2.582 132 A HA 0.355 4.675 4.320 0.000 0.000 0.297 132 A C 0.048 177.816 177.584 0.307 0.000 1.059 132 A CA -0.179 52.012 52.037 0.257 0.000 0.705 132 A CB 1.442 20.725 19.000 0.471 0.000 1.279 132 A HN 0.754 nan 8.150 nan 0.000 0.404 133 E N 1.168 121.492 120.200 0.207 0.000 2.038 133 E HA -0.110 4.240 4.350 0.000 0.000 0.195 133 E C 0.223 176.950 176.600 0.211 0.000 1.000 133 E CA 2.115 58.618 56.400 0.172 0.000 0.803 133 E CB 0.150 29.915 29.700 0.108 0.000 0.750 133 E HN 0.629 nan 8.360 nan 0.000 0.448 134 E N -0.914 119.404 120.200 0.195 0.000 2.248 134 E HA 0.352 4.702 4.350 0.000 0.000 0.267 134 E C -1.223 175.477 176.600 0.167 0.000 0.877 134 E CA -0.685 55.795 56.400 0.133 0.000 0.759 134 E CB 1.731 31.462 29.700 0.053 0.000 1.182 134 E HN 0.094 nan 8.360 nan 0.000 0.418 135 F N 0.991 120.847 119.950 -0.157 0.000 2.591 135 F HA 0.291 4.818 4.527 0.000 0.000 0.309 135 F C -0.886 174.784 175.800 -0.218 0.000 1.098 135 F CA -0.645 57.219 58.000 -0.227 0.000 0.937 135 F CB 2.027 40.699 39.000 -0.547 0.000 1.250 135 F HN 0.370 nan 8.300 nan 0.000 0.447 136 E N 3.968 123.783 120.200 -0.642 0.000 2.216 136 E HA 0.686 5.037 4.350 0.000 0.000 0.260 136 E C -1.790 174.622 176.600 -0.314 0.000 0.880 136 E CA -0.890 55.305 56.400 -0.341 0.000 0.765 136 E CB 1.560 31.095 29.700 -0.274 0.000 1.174 136 E HN 0.749 nan 8.360 nan 0.000 0.417 137 A N 3.659 126.505 122.820 0.043 0.000 2.256 137 A HA 0.679 4.999 4.320 0.000 0.000 0.317 137 A C 0.002 177.623 177.584 0.062 0.000 1.318 137 A CA -0.110 52.044 52.037 0.196 0.000 0.894 137 A CB 1.074 20.314 19.000 0.401 0.000 1.165 137 A HN 0.574 nan 8.150 nan 0.000 0.525 138 G N 0.641 109.463 108.800 0.036 0.000 2.416 138 G HA2 0.597 4.557 3.960 0.000 0.000 0.329 138 G HA3 0.597 4.557 3.960 0.000 0.000 0.329 138 G C -1.460 173.457 174.900 0.028 0.000 1.173 138 G CA -0.411 44.695 45.100 0.009 0.000 0.929 138 G HN 0.835 nan 8.290 nan 0.000 0.475 139 L N 1.764 122.997 121.223 0.017 0.000 2.611 139 L HA 0.713 5.053 4.340 0.000 0.000 0.263 139 L C -0.278 176.595 176.870 0.005 0.000 0.969 139 L CA -0.587 54.263 54.840 0.018 0.000 0.894 139 L CB 1.483 43.557 42.059 0.025 0.000 1.229 139 L HN 0.796 nan 8.230 nan 0.000 0.416 140 A N 3.157 125.978 122.820 0.002 0.000 2.303 140 A HA 0.929 5.249 4.320 0.000 0.000 0.320 140 A C 0.660 178.242 177.584 -0.005 0.000 1.192 140 A CA 0.415 52.450 52.037 -0.004 0.000 0.821 140 A CB 0.913 19.908 19.000 -0.008 0.000 1.188 140 A HN 1.720 nan 8.150 nan 0.000 0.492 141 G N 1.365 110.161 108.800 -0.007 0.000 2.964 141 G HA2 0.033 3.993 3.960 0.000 0.000 0.229 141 G HA3 0.033 3.993 3.960 0.000 0.000 0.229 141 G C 0.079 174.975 174.900 -0.006 0.000 1.395 141 G CA 0.056 45.152 45.100 -0.007 0.000 1.060 141 G HN 1.630 nan 8.290 nan 0.000 0.568 142 S N 0.170 115.869 115.700 -0.003 0.000 2.570 142 S HA 0.948 5.418 4.470 0.000 0.000 0.286 142 S C 0.376 174.975 174.600 -0.002 0.000 1.099 142 S CA 0.732 58.930 58.200 -0.002 0.000 0.913 142 S CB 1.622 64.823 63.200 0.003 0.000 1.085 142 S HN 2.584 nan 8.310 nan 0.000 0.480 143 G N 0.472 109.263 108.800 -0.014 0.000 2.340 143 G HA2 0.313 4.273 3.960 0.000 0.000 0.282 143 G HA3 0.313 4.273 3.960 0.000 0.000 0.282 143 G C -2.045 172.797 174.900 -0.096 0.000 1.312 143 G CA -0.418 44.661 45.100 -0.036 0.000 0.942 143 G HN 0.933 nan 8.290 nan 0.000 0.495 144 I N -0.546 119.911 120.570 -0.189 0.000 2.752 144 I HA 0.728 4.898 4.170 0.000 0.000 0.295 144 I C -1.293 174.661 176.117 -0.272 0.000 1.219 144 I CA -1.425 59.716 61.300 -0.264 0.000 1.030 144 I CB 1.892 39.650 38.000 -0.404 0.000 1.259 144 I HN 0.570 nan 8.210 nan 0.000 0.423 145 I N 6.428 126.848 120.570 -0.251 0.000 2.418 145 I HA 0.396 4.566 4.170 0.000 0.000 0.287 145 I C -0.806 174.958 176.117 -0.589 0.000 1.008 145 I CA -0.428 60.705 61.300 -0.280 0.000 1.104 145 I CB 1.822 39.731 38.000 -0.152 0.000 1.264 145 I HN 0.548 nan 8.210 nan 0.000 0.438 146 Q N 6.186 125.706 119.800 -0.467 0.000 2.310 146 Q HA 0.458 4.799 4.340 0.000 0.000 0.270 146 Q C -1.712 174.064 176.000 -0.374 0.000 1.025 146 Q CA -0.677 54.749 55.803 -0.629 0.000 0.772 146 Q CB 1.600 29.990 28.738 -0.579 0.000 1.253 146 Q HN 0.416 nan 8.270 nan 0.000 0.450 147 F N 3.918 123.610 119.950 -0.429 0.000 2.404 147 F HA 0.223 4.750 4.527 0.000 0.000 0.359 147 F C 1.135 176.830 175.800 -0.175 0.000 1.134 147 F CA -0.372 57.520 58.000 -0.180 0.000 1.160 147 F CB 0.493 39.446 39.000 -0.078 0.000 1.186 147 F HN 0.674 nan 8.300 nan 0.000 0.526 148 H N 0.222 119.408 119.070 0.193 0.000 2.529 148 H HA 0.007 4.563 4.556 0.000 0.000 0.277 148 H C 0.556 175.957 175.328 0.123 0.000 0.999 148 H CA 0.789 56.919 56.048 0.136 0.000 1.256 148 H CB 0.552 30.381 29.762 0.112 0.000 1.402 148 H HN 0.487 nan 8.280 nan 0.000 0.566 149 D N 0.053 120.579 120.400 0.210 0.000 2.784 149 D HA 0.062 4.702 4.640 0.000 0.000 0.256 149 D C -0.119 176.253 176.300 0.119 0.000 1.129 149 D CA -0.256 53.829 54.000 0.141 0.000 1.102 149 D CB 1.399 42.257 40.800 0.096 0.000 1.330 149 D HN 0.085 nan 8.370 nan 0.000 0.626 150 T N -0.886 113.726 114.554 0.096 0.000 2.940 150 T HA 0.552 4.903 4.350 0.000 0.000 0.309 150 T C -0.070 174.621 174.700 -0.014 0.000 1.056 150 T CA -0.587 61.587 62.100 0.123 0.000 1.137 150 T CB 0.796 69.742 68.868 0.129 0.000 0.976 150 T HN 0.424 nan 8.240 nan 0.000 0.547 151 A N 2.829 125.634 122.820 -0.025 0.000 2.410 151 A HA 0.628 4.948 4.320 0.000 0.000 0.289 151 A C -0.033 177.259 177.584 -0.487 0.000 1.200 151 A CA -0.850 50.974 52.037 -0.355 0.000 0.751 151 A CB 1.130 20.036 19.000 -0.156 0.000 1.161 151 A HN 0.788 nan 8.150 nan 0.000 0.459 152 S N 1.643 116.863 115.700 -0.799 0.000 2.454 152 S HA 0.880 5.351 4.470 0.000 0.000 0.306 152 S C -0.927 173.152 174.600 -0.870 0.000 1.100 152 S CA -0.183 57.695 58.200 -0.536 0.000 1.087 152 S CB 0.413 63.473 63.200 -0.235 0.000 1.019 152 S HN 0.509 nan 8.310 nan 0.000 0.480 153 F N -0.488 119.501 119.950 0.065 0.000 2.685 153 F HA 0.439 4.966 4.527 0.000 0.000 0.315 153 F C 1.304 177.142 175.800 0.064 0.000 1.126 153 F CA -1.059 56.978 58.000 0.061 0.000 0.950 153 F CB 1.032 40.079 39.000 0.078 0.000 1.360 153 F HN 0.379 nan 8.300 nan 0.000 0.469 154 T N -0.761 113.954 114.554 0.269 0.000 2.939 154 T HA 0.109 4.459 4.350 0.000 0.000 0.254 154 T C 0.082 174.869 174.700 0.145 0.000 1.041 154 T CA 0.795 62.992 62.100 0.162 0.000 1.142 154 T CB -0.113 68.822 68.868 0.112 0.000 0.874 154 T HN 0.303 nan 8.240 nan 0.000 0.452 155 N N 1.211 119.998 118.700 0.146 0.000 2.352 155 N HA 0.508 5.249 4.740 0.000 0.000 0.291 155 N C -1.818 173.683 175.510 -0.016 0.000 1.040 155 N CA -0.526 52.558 53.050 0.057 0.000 0.864 155 N CB 2.540 41.039 38.487 0.021 0.000 1.440 155 N HN 0.090 nan 8.380 nan 0.000 0.483 156 L N 1.312 122.485 121.223 -0.082 0.000 2.333 156 L HA 0.519 4.859 4.340 0.000 0.000 0.280 156 L C -0.444 176.322 176.870 -0.173 0.000 1.004 156 L CA -0.383 54.324 54.840 -0.222 0.000 0.820 156 L CB 1.116 43.034 42.059 -0.234 0.000 1.247 156 L HN 0.416 nan 8.230 nan 0.000 0.416 157 K N 5.892 126.199 120.400 -0.155 0.000 2.358 157 K HA 0.628 4.948 4.320 0.000 0.000 0.260 157 K C -1.516 174.995 176.600 -0.148 0.000 0.956 157 K CA -0.487 55.711 56.287 -0.149 0.000 0.834 157 K CB 1.017 33.445 32.500 -0.120 0.000 1.102 157 K HN 0.706 nan 8.250 nan 0.000 0.431 158 I N 3.788 124.239 120.570 -0.198 0.000 2.389 158 I HA 0.259 4.429 4.170 0.000 0.000 0.288 158 I C -0.588 175.455 176.117 -0.123 0.000 0.999 158 I CA -0.617 60.561 61.300 -0.203 0.000 1.129 158 I CB 1.859 39.614 38.000 -0.409 0.000 1.288 158 I HN 0.524 nan 8.210 nan 0.000 0.444 159 E N 7.745 127.902 120.200 -0.071 0.000 2.220 159 E HA 0.528 4.878 4.350 0.000 0.000 0.256 159 E C -1.081 175.506 176.600 -0.021 0.000 0.881 159 E CA -0.439 55.933 56.400 -0.047 0.000 0.766 159 E CB 2.310 31.982 29.700 -0.046 0.000 1.187 159 E HN 0.474 nan 8.360 nan 0.000 0.419 160 I N 1.999 122.560 120.570 -0.014 0.000 2.382 160 I HA 0.513 4.683 4.170 0.000 0.000 0.286 160 I C -0.328 175.785 176.117 -0.006 0.000 1.002 160 I CA -0.873 60.425 61.300 -0.002 0.000 1.135 160 I CB 1.718 39.722 38.000 0.007 0.000 1.288 160 I HN 0.439 nan 8.210 nan 0.000 0.448 161 A N 5.084 127.900 122.820 -0.007 0.000 2.360 161 A HA 0.884 5.205 4.320 0.000 0.000 0.309 161 A C 0.297 177.876 177.584 -0.008 0.000 1.311 161 A CA 0.166 52.197 52.037 -0.009 0.000 0.805 161 A CB 0.670 19.663 19.000 -0.012 0.000 1.144 161 A HN 1.061 nan 8.150 nan 0.000 0.486 162 G N 0.526 109.321 108.800 -0.008 0.000 2.130 162 G HA2 0.120 4.080 3.960 0.000 0.000 0.151 162 G HA3 0.120 4.080 3.960 0.000 0.000 0.151 162 G C -0.092 174.804 174.900 -0.008 0.000 1.173 162 G CA 0.041 45.136 45.100 -0.008 0.000 1.278 162 G HN 1.152 nan 8.290 nan 0.000 0.479 163 S N 1.471 117.166 115.700 -0.008 0.000 2.078 163 S HA 0.644 5.114 4.470 0.000 0.000 0.168 163 S C 0.358 174.951 174.600 -0.011 0.000 1.542 163 S CA 0.275 58.469 58.200 -0.009 0.000 1.223 163 S CB 0.533 63.729 63.200 -0.007 0.000 1.152 163 S HN 1.260 nan 8.310 nan 0.000 0.452 164 G N 0.727 109.521 108.800 -0.010 0.000 2.489 164 G HA2 0.705 4.665 3.960 0.000 0.000 0.327 164 G HA3 0.705 4.665 3.960 0.000 0.000 0.327 164 G C -1.468 173.424 174.900 -0.013 0.000 1.189 164 G CA -0.501 44.591 45.100 -0.014 0.000 0.962 164 G HN 0.302 nan 8.290 nan 0.000 0.486 165 D N -0.625 119.759 120.400 -0.026 0.000 2.879 165 D HA 0.382 5.022 4.640 0.000 0.000 0.236 165 D C -1.573 174.715 176.300 -0.020 0.000 1.171 165 D CA -0.191 53.794 54.000 -0.025 0.000 0.868 165 D CB 2.653 43.417 40.800 -0.060 0.000 1.598 165 D HN 0.197 nan 8.370 nan 0.000 0.497 166 F N 1.867 121.729 119.950 -0.147 0.000 2.458 166 F HA 0.549 5.077 4.527 0.000 0.000 0.336 166 F C -1.182 174.478 175.800 -0.233 0.000 1.114 166 F CA -0.481 57.394 58.000 -0.207 0.000 0.987 166 F CB 1.272 40.160 39.000 -0.187 0.000 1.130 166 F HN 0.041 nan 8.300 nan 0.000 0.458 167 V N 4.487 123.878 119.914 -0.872 0.000 2.531 167 V HA 0.781 4.902 4.120 0.000 0.000 0.301 167 V C -0.211 175.341 176.094 -0.904 0.000 1.034 167 V CA -0.590 61.308 62.300 -0.669 0.000 0.865 167 V CB 1.514 33.046 31.823 -0.486 0.000 0.995 167 V HN 1.025 nan 8.190 nan 0.000 0.424 168 G N 1.962 110.446 108.800 -0.527 0.000 2.562 168 G HA2 0.320 4.280 3.960 0.000 0.000 0.298 168 G HA3 0.320 4.280 3.960 0.000 0.000 0.298 168 G C -0.000 174.825 174.900 -0.125 0.000 1.499 168 G CA -0.398 44.566 45.100 -0.227 0.000 1.036 168 G HN 0.727 nan 8.290 nan 0.000 0.543 169 H N 1.231 120.307 119.070 0.009 0.000 2.495 169 H HA 0.071 4.627 4.556 0.000 0.000 0.287 169 H C 0.458 175.783 175.328 -0.005 0.000 1.033 169 H CA 0.745 56.801 56.048 0.015 0.000 1.307 169 H CB 0.762 30.535 29.762 0.017 0.000 1.401 169 H HN 0.214 nan 8.280 nan 0.000 0.555 170 K N 1.481 121.936 120.400 0.092 0.000 2.762 170 K HA 0.312 4.632 4.320 0.000 0.000 0.180 170 K C -0.878 175.623 176.600 -0.165 0.000 1.067 170 K CA -0.259 56.013 56.287 -0.025 0.000 0.973 170 K CB 1.693 34.294 32.500 0.168 0.000 1.290 170 K HN -0.128 nan 8.250 nan 0.000 0.604 171 V N 2.157 121.865 119.914 -0.343 0.000 2.459 171 V HA 0.462 4.582 4.120 0.000 0.000 0.295 171 V C -1.030 174.748 176.094 -0.527 0.000 1.029 171 V CA -0.783 61.411 62.300 -0.176 0.000 0.874 171 V CB 1.157 33.072 31.823 0.153 0.000 0.985 171 V HN 0.369 nan 8.190 nan 0.000 0.438 172 Y N 3.685 124.052 120.300 0.110 0.000 2.327 172 Y HA 0.664 5.214 4.550 0.000 0.000 0.325 172 Y C 0.104 176.067 175.900 0.105 0.000 0.999 172 Y CA -0.772 57.375 58.100 0.078 0.000 1.195 172 Y CB 1.858 40.328 38.460 0.017 0.000 1.132 172 Y HN 0.855 nan 8.280 nan 0.000 0.455 173 C N -0.132 119.308 119.300 0.234 0.000 3.288 173 C HA 0.528 4.988 4.460 0.000 0.000 0.318 173 C C 0.731 175.807 174.990 0.142 0.000 1.356 173 C CA -0.791 58.355 59.018 0.214 0.000 1.359 173 C CB 2.127 30.035 27.740 0.281 0.000 1.688 173 C HN 0.748 nan 8.230 nan 0.000 0.467 174 E N 0.593 120.863 120.200 0.116 0.000 2.112 174 E HA 0.086 4.437 4.350 0.000 0.000 0.190 174 E C 0.122 176.751 176.600 0.049 0.000 0.979 174 E CA 1.107 57.553 56.400 0.077 0.000 0.814 174 E CB 0.231 29.969 29.700 0.065 0.000 0.762 174 E HN 0.815 nan 8.360 nan 0.000 0.460 175 E N 0.139 120.363 120.200 0.040 0.000 2.292 175 E HA 0.493 4.843 4.350 0.000 0.000 0.272 175 E C -1.036 175.542 176.600 -0.037 0.000 0.881 175 E CA -0.417 55.978 56.400 -0.008 0.000 0.754 175 E CB 2.673 32.362 29.700 -0.018 0.000 1.201 175 E HN -0.080 nan 8.360 nan 0.000 0.425 176 L N 3.109 124.270 121.223 -0.103 0.000 2.410 176 L HA 0.535 4.875 4.340 0.000 0.000 0.270 176 L C -1.501 175.189 176.870 -0.301 0.000 0.983 176 L CA -0.654 54.077 54.840 -0.181 0.000 0.822 176 L CB 1.483 43.434 42.059 -0.179 0.000 1.285 176 L HN 0.408 nan 8.230 nan 0.000 0.409 177 N N 3.489 122.016 118.700 -0.288 0.000 2.524 177 N HA 0.462 5.202 4.740 0.000 0.000 0.261 177 N C -0.872 174.453 175.510 -0.309 0.000 0.998 177 N CA -0.280 52.587 53.050 -0.305 0.000 0.915 177 N CB 2.029 40.403 38.487 -0.189 0.000 1.187 177 N HN 0.780 nan 8.380 nan 0.000 0.507 178 G N 2.363 110.926 108.800 -0.394 0.000 2.468 178 G HA2 0.217 4.177 3.960 0.000 0.000 0.320 178 G HA3 0.217 4.177 3.960 0.000 0.000 0.320 178 G C -0.434 174.446 174.900 -0.034 0.000 1.137 178 G CA -0.416 44.581 45.100 -0.172 0.000 0.984 178 G HN 0.576 nan 8.290 nan 0.000 0.462 182 G N 0.735 109.530 108.800 -0.009 0.000 2.436 182 G HA2 0.334 4.294 3.960 0.000 0.000 0.205 182 G HA3 0.334 4.294 3.960 0.000 0.000 0.205 182 G C -0.107 174.786 174.900 -0.011 0.000 1.188 182 G CA 0.053 45.148 45.100 -0.009 0.000 1.267 182 G HN 1.826 nan 8.290 nan 0.000 0.536 183 S N 2.434 118.127 115.700 -0.011 0.000 2.653 183 S HA 0.654 5.125 4.470 0.000 0.000 0.272 183 S C -0.580 174.011 174.600 -0.014 0.000 1.221 183 S CA -0.767 57.425 58.200 -0.013 0.000 1.149 183 S CB 0.683 63.876 63.200 -0.012 0.000 1.029 183 S HN 0.621 nan 8.310 nan 0.000 0.481 184 N N 1.341 120.030 118.700 -0.017 0.000 2.265 184 N HA 0.562 5.302 4.740 0.000 0.000 0.300 184 N C -1.134 174.360 175.510 -0.026 0.000 1.148 184 N CA -0.567 52.474 53.050 -0.016 0.000 0.772 184 N CB 2.174 40.656 38.487 -0.008 0.000 1.434 184 N HN 0.272 nan 8.380 nan 0.000 0.481 185 T N 1.044 115.585 114.554 -0.021 0.000 2.886 185 T HA 0.548 4.898 4.350 0.000 0.000 0.292 185 T C -0.195 174.502 174.700 -0.005 0.000 1.012 185 T CA -0.406 61.674 62.100 -0.034 0.000 0.982 185 T CB 1.184 70.030 68.868 -0.036 0.000 1.018 185 T HN 0.272 nan 8.240 nan 0.000 0.451 186 I N 3.085 123.642 120.570 -0.022 0.000 2.410 186 I HA 0.408 4.578 4.170 0.000 0.000 0.286 186 I C -0.643 175.479 176.117 0.008 0.000 1.009 186 I CA -0.968 60.362 61.300 0.049 0.000 1.111 186 I CB 1.766 39.791 38.000 0.042 0.000 1.262 186 I HN 0.264 nan 8.210 nan 0.000 0.443 187 V N 7.776 127.709 119.914 0.033 0.000 2.370 187 V HA 0.490 4.610 4.120 0.000 0.000 0.279 187 V C -0.021 176.065 176.094 -0.012 0.000 1.029 187 V CA -0.363 61.913 62.300 -0.040 0.000 0.870 187 V CB 1.704 33.453 31.823 -0.123 0.000 0.984 187 V HN 0.496 nan 8.190 nan 0.000 0.451 188 L N 3.908 125.141 121.223 0.017 0.000 2.388 188 L HA 0.952 5.292 4.340 0.000 0.000 0.264 188 L C 0.268 177.176 176.870 0.064 0.000 0.998 188 L CA -0.369 54.510 54.840 0.064 0.000 0.817 188 L CB 2.510 44.641 42.059 0.120 0.000 1.338 188 L HN 0.771 nan 8.230 nan 0.000 0.414 189 G N -0.043 108.790 108.800 0.054 0.000 2.659 189 G HA2 0.722 4.682 3.960 0.000 0.000 0.296 189 G HA3 0.722 4.682 3.960 0.000 0.000 0.296 189 G C -0.517 174.341 174.900 -0.070 0.000 1.369 189 G CA 0.036 45.170 45.100 0.057 0.000 0.937 189 G HN 0.999 nan 8.290 nan 0.000 0.485 190 G N -0.590 108.148 108.800 -0.104 0.000 2.317 190 G HA2 0.366 4.326 3.960 0.000 0.000 0.196 190 G HA3 0.366 4.326 3.960 0.000 0.000 0.196 190 G C -0.519 174.313 174.900 -0.114 0.000 1.255 190 G CA 0.198 45.101 45.100 -0.327 0.000 1.243 190 G HN 1.428 nan 8.290 nan 0.000 0.535 191 T N 0.246 114.732 114.554 -0.113 0.000 2.937 191 T HA 0.620 4.970 4.350 0.000 0.000 0.297 191 T C -0.888 173.872 174.700 0.100 0.000 0.991 191 T CA -0.213 61.946 62.100 0.098 0.000 0.990 191 T CB 1.975 70.993 68.868 0.250 0.000 0.991 191 T HN 1.089 nan 8.240 nan 0.000 0.440 192 V N 2.622 122.595 119.914 0.099 0.000 2.588 192 V HA 0.587 4.707 4.120 0.000 0.000 0.304 192 V C 1.241 177.387 176.094 0.087 0.000 1.042 192 V CA -0.458 61.897 62.300 0.091 0.000 0.877 192 V CB 1.934 33.803 31.823 0.075 0.000 0.996 192 V HN 1.008 nan 8.190 nan 0.000 0.425 193 G N 4.967 113.811 108.800 0.074 0.000 2.556 193 G HA2 0.022 3.983 3.960 0.000 0.000 0.215 193 G HA3 0.022 3.983 3.960 0.000 0.000 0.215 193 G C 0.481 175.405 174.900 0.040 0.000 1.258 193 G CA 0.713 45.849 45.100 0.060 0.000 0.811 193 G HN 0.474 nan 8.290 nan 0.000 0.557 194 I N 1.190 121.769 120.570 0.015 0.000 2.410 194 I HA 0.573 4.743 4.170 0.000 0.000 0.286 194 I C -0.297 175.786 176.117 -0.057 0.000 1.009 194 I CA -1.282 60.011 61.300 -0.011 0.000 1.111 194 I CB 0.964 38.952 38.000 -0.020 0.000 1.262 194 I HN 0.168 nan 8.210 nan 0.000 0.443 195 A N 6.554 129.335 122.820 -0.065 0.000 2.271 195 A HA 0.673 4.993 4.320 0.000 0.000 0.317 195 A C -0.165 177.260 177.584 -0.265 0.000 1.245 195 A CA -0.556 51.366 52.037 -0.193 0.000 0.857 195 A CB 0.677 19.638 19.000 -0.065 0.000 1.175 195 A HN 0.712 nan 8.150 nan 0.000 0.512 196 E N 1.681 121.618 120.200 -0.438 0.000 2.145 196 E HA 0.524 4.874 4.350 0.000 0.000 0.270 196 E C -1.726 174.532 176.600 -0.571 0.000 0.906 196 E CA -0.163 56.035 56.400 -0.337 0.000 0.761 196 E CB 1.746 31.325 29.700 -0.202 0.000 1.116 196 E HN 0.547 nan 8.360 nan 0.000 0.408 197 F N 0.954 120.876 119.950 -0.046 0.000 2.507 197 F HA 0.325 4.852 4.527 0.000 0.000 0.325 197 F C 0.197 175.971 175.800 -0.044 0.000 1.116 197 F CA -0.678 57.290 58.000 -0.053 0.000 0.930 197 F CB 2.089 41.057 39.000 -0.053 0.000 1.146 197 F HN 0.191 nan 8.300 nan 0.000 0.447 198 S N 4.369 120.139 115.700 0.116 0.000 2.498 198 S HA 0.670 5.140 4.470 0.000 0.000 0.317 198 S C -0.575 174.058 174.600 0.055 0.000 1.090 198 S CA -0.517 57.718 58.200 0.058 0.000 1.089 198 S CB 0.735 63.942 63.200 0.012 0.000 0.997 198 S HN 0.397 nan 8.310 nan 0.000 0.470 199 I N 2.813 123.406 120.570 0.038 0.000 2.382 199 I HA 0.543 4.713 4.170 0.000 0.000 0.286 199 I C -0.173 175.947 176.117 0.005 0.000 1.002 199 I CA -0.667 60.643 61.300 0.018 0.000 1.135 199 I CB 1.585 39.588 38.000 0.004 0.000 1.288 199 I HN 0.650 nan 8.210 nan 0.000 0.448 200 A N 5.083 127.904 122.820 0.001 0.000 2.293 200 A HA 0.844 5.164 4.320 0.000 0.000 0.312 200 A C 0.414 177.994 177.584 -0.006 0.000 1.309 200 A CA 0.262 52.297 52.037 -0.004 0.000 0.839 200 A CB 0.660 19.657 19.000 -0.005 0.000 1.155 200 A HN 1.067 nan 8.150 nan 0.000 0.501 201 G N 1.208 110.003 108.800 -0.008 0.000 2.952 201 G HA2 -0.004 3.956 3.960 0.000 0.000 0.226 201 G HA3 -0.004 3.956 3.960 0.000 0.000 0.226 201 G C -0.023 174.870 174.900 -0.012 0.000 1.462 201 G CA -0.016 45.078 45.100 -0.010 0.000 1.157 201 G HN 1.447 nan 8.290 nan 0.000 0.544 202 S N 0.855 116.547 115.700 -0.015 0.000 2.552 202 S HA 0.712 5.182 4.470 0.000 0.000 0.314 202 S C 0.107 174.692 174.600 -0.026 0.000 1.099 202 S CA 0.210 58.398 58.200 -0.020 0.000 1.070 202 S CB 1.437 64.626 63.200 -0.018 0.000 0.998 202 S HN 1.692 nan 8.310 nan 0.000 0.474 203 G N 1.554 110.332 108.800 -0.036 0.000 2.617 203 G HA2 0.640 4.600 3.960 0.000 0.000 0.306 203 G HA3 0.640 4.600 3.960 0.000 0.000 0.306 203 G C -1.108 173.743 174.900 -0.081 0.000 1.360 203 G CA -0.520 44.549 45.100 -0.051 0.000 0.983 203 G HN 0.504 nan 8.290 nan 0.000 0.496 204 T N 0.757 115.253 114.554 -0.097 0.000 2.848 204 T HA 0.545 4.895 4.350 0.000 0.000 0.285 204 T C -0.685 173.906 174.700 -0.181 0.000 0.995 204 T CA -0.375 61.649 62.100 -0.126 0.000 0.970 204 T CB 1.874 70.689 68.868 -0.089 0.000 0.976 204 T HN 0.382 nan 8.240 nan 0.000 0.441 205 V N 4.480 124.239 119.914 -0.259 0.000 2.444 205 V HA 0.527 4.647 4.120 0.000 0.000 0.294 205 V C -0.328 175.591 176.094 -0.293 0.000 1.022 205 V CA -0.929 61.161 62.300 -0.349 0.000 0.850 205 V CB 1.626 33.051 31.823 -0.663 0.000 0.992 205 V HN 0.655 nan 8.190 nan 0.000 0.426 206 R N 4.030 124.403 120.500 -0.212 0.000 2.287 206 R HA 0.666 5.006 4.340 0.000 0.000 0.316 206 R C 0.129 176.351 176.300 -0.129 0.000 1.050 206 R CA -0.192 55.791 56.100 -0.195 0.000 0.983 206 R CB 1.424 31.666 30.300 -0.098 0.000 1.140 206 R HN 0.776 nan 8.270 nan 0.000 0.528 207 A N 2.437 125.153 122.820 -0.173 0.000 2.585 207 A HA 0.203 4.523 4.320 0.000 0.000 0.281 207 A C 0.424 178.081 177.584 0.122 0.000 0.945 207 A CA -0.330 51.701 52.037 -0.010 0.000 1.031 207 A CB -0.061 18.945 19.000 0.011 0.000 1.221 207 A HN 0.428 nan 8.150 nan 0.000 0.496 208 F N 0.803 120.817 119.950 0.107 0.000 2.250 208 F HA -0.102 4.425 4.527 0.000 0.000 0.301 208 F C 1.235 177.120 175.800 0.142 0.000 1.077 208 F CA 1.431 59.521 58.000 0.151 0.000 1.348 208 F CB 0.061 39.130 39.000 0.115 0.000 1.040 208 F HN 0.279 nan 8.300 nan 0.000 0.509 209 D N -1.559 119.006 120.400 0.274 0.000 2.339 209 D HA 0.021 4.661 4.640 0.000 0.000 0.217 209 D C 0.125 176.486 176.300 0.101 0.000 1.050 209 D CA 0.333 54.423 54.000 0.151 0.000 0.856 209 D CB -0.179 40.706 40.800 0.141 0.000 0.922 209 D HN 0.098 nan 8.370 nan 0.000 0.518 210 C N 1.609 120.993 119.300 0.141 0.000 2.281 210 C HA 0.437 4.897 4.460 0.000 0.000 0.323 210 C C 0.838 175.926 174.990 0.164 0.000 1.270 210 C CA -0.304 58.780 59.018 0.111 0.000 1.559 210 C CB -0.573 27.235 27.740 0.115 0.000 2.239 210 C HN 0.111 nan 8.230 nan 0.000 0.488 214 E N 0.364 120.591 120.200 0.043 0.000 2.314 214 E HA 0.581 4.931 4.350 0.000 0.000 0.272 214 E C -1.367 175.252 176.600 0.031 0.000 0.884 214 E CA -0.877 55.535 56.400 0.020 0.000 0.753 214 E CB 3.200 32.903 29.700 0.006 0.000 1.213 214 E HN -0.065 nan 8.360 nan 0.000 0.432 215 L N 1.890 123.130 121.223 0.028 0.000 2.381 215 L HA 0.440 4.780 4.340 0.000 0.000 0.274 215 L C -1.203 175.694 176.870 0.046 0.000 0.988 215 L CA -0.188 54.692 54.840 0.066 0.000 0.824 215 L CB 1.709 43.822 42.059 0.089 0.000 1.263 215 L HN 0.618 nan 8.230 nan 0.000 0.410 216 E N 4.625 124.859 120.200 0.056 0.000 2.224 216 E HA 0.601 4.951 4.350 0.000 0.000 0.265 216 E C -1.834 174.820 176.600 0.090 0.000 0.878 216 E CA -0.622 55.803 56.400 0.040 0.000 0.759 216 E CB 1.408 31.108 29.700 -0.001 0.000 1.164 216 E HN 0.790 nan 8.360 nan 0.000 0.414 217 C N 3.997 123.347 119.300 0.083 0.000 2.498 217 C HA 0.550 5.010 4.460 0.000 0.000 0.316 217 C C -0.705 174.318 174.990 0.054 0.000 1.209 217 C CA -0.967 58.114 59.018 0.105 0.000 1.518 217 C CB 1.096 28.888 27.740 0.087 0.000 2.147 217 C HN 0.666 nan 8.230 nan 0.000 0.483 218 K N 2.859 123.290 120.400 0.052 0.000 2.559 218 K HA 0.592 4.912 4.320 0.000 0.000 0.249 218 K C -1.284 175.330 176.600 0.024 0.000 0.958 218 K CA -0.120 56.184 56.287 0.027 0.000 0.901 218 K CB 1.320 33.829 32.500 0.016 0.000 1.124 218 K HN 0.619 nan 8.250 nan 0.000 0.437 219 I N 2.267 122.846 120.570 0.015 0.000 2.355 219 I HA 0.323 4.493 4.170 0.000 0.000 0.288 219 I C -0.196 175.922 176.117 0.002 0.000 0.999 219 I CA -0.704 60.600 61.300 0.007 0.000 1.163 219 I CB 1.765 39.765 38.000 -0.000 0.000 1.316 219 I HN 0.557 nan 8.210 nan 0.000 0.454 220 A N 5.252 128.072 122.820 0.000 0.000 2.399 220 A HA 0.828 5.148 4.320 0.000 0.000 0.327 220 A C 0.441 178.022 177.584 -0.005 0.000 1.367 220 A CA 0.245 52.280 52.037 -0.002 0.000 0.842 220 A CB 0.371 19.370 19.000 -0.002 0.000 1.142 220 A HN 1.041 nan 8.150 nan 0.000 0.495 221 G N 0.793 109.590 108.800 -0.006 0.000 2.145 221 G HA2 0.093 4.053 3.960 0.000 0.000 0.203 221 G HA3 0.093 4.053 3.960 0.000 0.000 0.203 221 G C -0.163 174.731 174.900 -0.009 0.000 1.096 221 G CA 0.019 45.114 45.100 -0.007 0.000 1.282 221 G HN 1.304 nan 8.290 nan 0.000 0.474 222 S N 0.463 116.155 115.700 -0.013 0.000 2.561 222 S HA 0.742 5.212 4.470 0.000 0.000 0.303 222 S C -0.008 174.577 174.600 -0.024 0.000 1.110 222 S CA 0.155 58.345 58.200 -0.016 0.000 1.034 222 S CB 1.602 64.792 63.200 -0.016 0.000 1.010 222 S HN 1.725 nan 8.310 nan 0.000 0.482 223 G N 1.127 109.910 108.800 -0.028 0.000 2.662 223 G HA2 0.587 4.547 3.960 0.000 0.000 0.302 223 G HA3 0.587 4.547 3.960 0.000 0.000 0.302 223 G C -2.011 172.857 174.900 -0.053 0.000 1.389 223 G CA -0.452 44.622 45.100 -0.043 0.000 0.998 223 G HN 0.506 nan 8.290 nan 0.000 0.502 224 D N 2.038 122.391 120.400 -0.079 0.000 2.421 224 D HA 0.389 5.029 4.640 0.000 0.000 0.254 224 D C -0.551 175.663 176.300 -0.143 0.000 1.238 224 D CA -0.272 53.675 54.000 -0.089 0.000 0.919 224 D CB 0.993 41.748 40.800 -0.075 0.000 1.152 224 D HN 0.263 nan 8.370 nan 0.000 0.552 225 I N 2.524 123.006 120.570 -0.147 0.000 2.406 225 I HA 0.327 4.497 4.170 0.000 0.000 0.290 225 I C 0.014 175.992 176.117 -0.232 0.000 0.999 225 I CA -0.701 60.469 61.300 -0.215 0.000 1.124 225 I CB 1.967 39.851 38.000 -0.193 0.000 1.289 225 I HN 0.130 nan 8.210 nan 0.000 0.441 226 E N 5.213 125.183 120.200 -0.383 0.000 2.210 226 E HA 0.807 5.158 4.350 0.000 0.000 0.266 226 E C -1.101 175.181 176.600 -0.530 0.000 0.883 226 E CA -0.730 55.256 56.400 -0.691 0.000 0.761 226 E CB 2.679 31.564 29.700 -1.358 0.000 1.156 226 E HN 0.702 nan 8.360 nan 0.000 0.412 227 A N 2.457 125.160 122.820 -0.194 0.000 2.605 227 A HA 0.501 4.821 4.320 0.000 0.000 0.294 227 A C -1.943 175.885 177.584 0.406 0.000 1.062 227 A CA -0.743 51.367 52.037 0.122 0.000 0.682 227 A CB 0.868 19.924 19.000 0.094 0.000 1.278 227 A HN 0.566 nan 8.150 nan 0.000 0.410 228 F N 2.283 122.404 119.950 0.284 0.000 2.404 228 F HA 0.583 5.110 4.527 0.000 0.000 0.358 228 F C -0.447 175.459 175.800 0.176 0.000 1.120 228 F CA -0.139 58.015 58.000 0.256 0.000 1.144 228 F CB 1.058 40.181 39.000 0.204 0.000 1.133 228 F HN 0.345 nan 8.300 nan 0.000 0.495 229 V N 7.518 127.394 119.914 -0.063 0.000 2.495 229 V HA 0.240 4.360 4.120 0.000 0.000 0.298 229 V C 0.361 176.387 176.094 -0.113 0.000 1.031 229 V CA -0.564 61.724 62.300 -0.020 0.000 0.871 229 V CB 1.327 33.099 31.823 -0.086 0.000 0.988 229 V HN 0.735 nan 8.190 nan 0.000 0.432 230 V N 2.868 122.806 119.914 0.040 0.000 2.492 230 V HA 0.020 4.141 4.120 0.000 0.000 0.241 230 V C 1.492 177.585 176.094 -0.001 0.000 1.041 230 V CA 1.274 63.608 62.300 0.057 0.000 1.057 230 V CB -0.178 31.736 31.823 0.151 0.000 0.711 230 V HN 0.884 nan 8.190 nan 0.000 0.468 231 N N -0.536 118.160 118.700 -0.006 0.000 2.646 231 N HA 0.096 4.836 4.740 0.000 0.000 0.214 231 N C 0.419 175.897 175.510 -0.053 0.000 1.042 231 N CA 0.487 53.525 53.050 -0.019 0.000 0.925 231 N CB 0.683 39.172 38.487 0.003 0.000 1.383 231 N HN 0.314 nan 8.380 nan 0.000 0.439 232 K N 0.507 120.873 120.400 -0.057 0.000 2.523 232 K HA 0.612 4.933 4.320 0.000 0.000 0.257 232 K C -1.894 174.656 176.600 -0.082 0.000 0.932 232 K CA -0.517 55.728 56.287 -0.071 0.000 0.812 232 K CB 1.013 33.489 32.500 -0.039 0.000 1.326 232 K HN 0.083 nan 8.250 nan 0.000 0.433 233 I N 1.965 122.470 120.570 -0.109 0.000 2.498 233 I HA 0.502 4.672 4.170 0.000 0.000 0.290 233 I C -0.721 175.363 176.117 -0.056 0.000 1.032 233 I CA -1.035 60.209 61.300 -0.092 0.000 1.073 233 I CB 2.458 40.360 38.000 -0.162 0.000 1.251 233 I HN 0.508 nan 8.210 nan 0.000 0.426 234 K N 4.530 124.915 120.400 -0.024 0.000 2.443 234 K HA 0.909 5.229 4.320 0.000 0.000 0.252 234 K C -1.482 175.120 176.600 0.003 0.000 0.933 234 K CA -0.468 55.811 56.287 -0.013 0.000 0.792 234 K CB 1.955 34.448 32.500 -0.011 0.000 1.185 234 K HN 0.782 nan 8.250 nan 0.000 0.425 235 A N 3.448 126.270 122.820 0.004 0.000 2.381 235 A HA 0.658 4.979 4.320 0.000 0.000 0.299 235 A C -1.061 176.528 177.584 0.009 0.000 1.049 235 A CA -0.683 51.361 52.037 0.013 0.000 0.715 235 A CB 1.165 20.174 19.000 0.015 0.000 1.222 235 A HN 0.810 nan 8.150 nan 0.000 0.428 236 E N 2.119 122.325 120.200 0.011 0.000 2.155 236 E HA 0.513 4.863 4.350 0.000 0.000 0.264 236 E C -1.279 175.325 176.600 0.007 0.000 0.886 236 E CA -0.261 56.143 56.400 0.007 0.000 0.752 236 E CB 1.910 31.613 29.700 0.005 0.000 1.133 236 E HN 0.598 nan 8.360 nan 0.000 0.414 237 I N 2.228 122.801 120.570 0.005 0.000 2.410 237 I HA 0.403 4.573 4.170 0.000 0.000 0.286 237 I C -0.439 175.679 176.117 0.001 0.000 1.009 237 I CA -0.730 60.572 61.300 0.003 0.000 1.111 237 I CB 1.755 39.757 38.000 0.003 0.000 1.262 237 I HN 0.459 nan 8.210 nan 0.000 0.443 238 A N 5.169 127.989 122.820 0.000 0.000 2.399 238 A HA 0.855 5.176 4.320 0.000 0.000 0.327 238 A C 0.421 178.004 177.584 -0.002 0.000 1.367 238 A CA 0.246 52.282 52.037 -0.001 0.000 0.842 238 A CB 0.423 19.422 19.000 -0.002 0.000 1.142 238 A HN 1.062 nan 8.150 nan 0.000 0.495 239 G N 0.843 109.642 108.800 -0.002 0.000 2.214 239 G HA2 0.117 4.078 3.960 0.000 0.000 0.200 239 G HA3 0.117 4.078 3.960 0.000 0.000 0.200 239 G C -0.175 174.723 174.900 -0.003 0.000 1.126 239 G CA -0.002 45.096 45.100 -0.003 0.000 1.284 239 G HN 1.294 nan 8.290 nan 0.000 0.493 240 S N 0.224 115.921 115.700 -0.005 0.000 2.521 240 S HA 0.794 5.265 4.470 0.000 0.000 0.295 240 S C -0.016 174.579 174.600 -0.008 0.000 1.098 240 S CA 0.172 58.369 58.200 -0.006 0.000 0.999 240 S CB 1.667 64.863 63.200 -0.007 0.000 1.034 240 S HN 1.906 nan 8.310 nan 0.000 0.483 241 G N 0.592 109.388 108.800 -0.006 0.000 2.753 241 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 241 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 241 G C -1.510 173.387 174.900 -0.005 0.000 1.430 241 G CA -0.458 44.636 45.100 -0.009 0.000 1.040 241 G HN 0.579 nan 8.290 nan 0.000 0.530 242 S N 0.656 116.349 115.700 -0.012 0.000 2.659 242 S HA 0.566 5.036 4.470 0.000 0.000 0.312 242 S C -0.683 173.913 174.600 -0.007 0.000 1.114 242 S CA -0.479 57.719 58.200 -0.004 0.000 1.063 242 S CB 1.280 64.475 63.200 -0.008 0.000 0.996 242 S HN 0.722 nan 8.310 nan 0.000 0.478 243 V N 6.624 126.551 119.914 0.023 0.000 2.293 243 V HA 0.425 4.545 4.120 0.000 0.000 0.275 243 V C -0.177 175.979 176.094 0.104 0.000 1.021 243 V CA -0.630 61.695 62.300 0.043 0.000 0.815 243 V CB 0.868 32.727 31.823 0.060 0.000 1.025 243 V HN 0.749 nan 8.190 nan 0.000 0.448 244 K N 4.991 125.437 120.400 0.076 0.000 2.183 244 K HA 0.660 4.980 4.320 0.000 0.000 0.274 244 K C -0.955 175.797 176.600 0.253 0.000 1.009 244 K CA -0.550 55.813 56.287 0.126 0.000 0.888 244 K CB 1.651 34.231 32.500 0.134 0.000 1.078 244 K HN 0.719 nan 8.250 nan 0.000 0.459 245 Y N -0.582 119.828 120.300 0.183 0.000 2.553 245 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 245 Y C -0.997 174.977 175.900 0.124 0.000 1.019 245 Y CA -1.313 56.901 58.100 0.189 0.000 1.032 245 Y CB 1.350 39.834 38.460 0.040 0.000 1.284 245 Y HN 0.269 nan 8.280 nan 0.000 0.466 246 K N 1.686 122.219 120.400 0.220 0.000 2.238 246 K HA 0.784 5.104 4.320 0.000 0.000 0.239 246 K C -0.261 176.102 176.600 -0.395 0.000 0.987 246 K CA -0.552 55.689 56.287 -0.077 0.000 0.857 246 K CB 1.896 34.397 32.500 0.002 0.000 1.154 246 K HN 1.239 nan 8.250 nan 0.000 0.439 247 G N 0.827 109.318 108.800 -0.516 0.000 2.582 247 G HA2 -0.147 3.813 3.960 0.000 0.000 0.222 247 G HA3 -0.147 3.813 3.960 0.000 0.000 0.222 247 G C -1.501 173.318 174.900 -0.136 0.000 1.311 247 G CA -0.756 43.937 45.100 -0.679 0.000 0.915 247 G HN 0.609 nan 8.290 nan 0.000 0.528 248 D N 1.885 122.218 120.400 -0.111 0.000 2.613 248 D HA 0.356 4.996 4.640 0.000 0.000 0.312 248 D C -2.426 173.837 176.300 -0.061 0.000 1.202 248 D CA -0.741 53.251 54.000 -0.013 0.000 0.825 248 D CB 1.446 42.253 40.800 0.011 0.000 1.113 248 D HN 0.314 nan 8.370 nan 0.000 0.502 249 P HA 0.037 nan 4.420 nan 0.000 0.268 249 P C 0.541 177.771 177.300 -0.117 0.000 1.204 249 P CA -0.075 62.915 63.100 -0.185 0.000 0.768 249 P CB 1.409 32.881 31.700 -0.380 0.000 0.842 250 Q N 0.733 120.489 119.800 -0.074 0.000 2.319 250 Q HA 0.101 4.441 4.340 0.000 0.000 0.202 250 Q C -0.011 175.962 176.000 -0.045 0.000 0.896 250 Q CA 0.838 56.614 55.803 -0.044 0.000 0.942 250 Q CB 0.439 29.163 28.738 -0.022 0.000 1.083 250 Q HN 0.543 nan 8.270 nan 0.000 0.510 251 D N 0.193 120.553 120.400 -0.067 0.000 2.616 251 D HA 0.343 4.983 4.640 0.000 0.000 0.238 251 D C -1.183 175.070 176.300 -0.079 0.000 1.354 251 D CA -0.281 53.686 54.000 -0.056 0.000 0.970 251 D CB 0.961 41.737 40.800 -0.040 0.000 1.369 251 D HN -0.038 nan 8.370 nan 0.000 0.585 252 I N 2.836 123.365 120.570 -0.068 0.000 2.466 252 I HA 0.336 4.506 4.170 0.000 0.000 0.289 252 I C -0.280 175.816 176.117 -0.036 0.000 1.026 252 I CA -0.485 60.772 61.300 -0.072 0.000 1.078 252 I CB 2.025 39.977 38.000 -0.081 0.000 1.249 252 I HN 0.174 nan 8.210 nan 0.000 0.429 253 Q N 5.928 125.710 119.800 -0.030 0.000 2.418 253 Q HA 0.629 4.969 4.340 0.000 0.000 0.282 253 Q C -1.461 174.534 176.000 -0.008 0.000 1.044 253 Q CA -1.196 54.598 55.803 -0.015 0.000 0.813 253 Q CB 3.753 32.482 28.738 -0.014 0.000 1.428 253 Q HN 0.621 nan 8.270 nan 0.000 0.402 254 K N -0.126 120.273 120.400 -0.002 0.000 2.575 254 K HA 0.610 4.930 4.320 0.000 0.000 0.279 254 K C -1.641 174.960 176.600 0.002 0.000 0.969 254 K CA -1.082 55.206 56.287 0.002 0.000 0.868 254 K CB 2.066 34.570 32.500 0.007 0.000 1.457 254 K HN 0.318 nan 8.250 nan 0.000 0.426 255 K N 1.791 122.193 120.400 0.003 0.000 2.507 255 K HA 0.511 4.831 4.320 0.000 0.000 0.252 255 K C -1.158 175.444 176.600 0.003 0.000 0.943 255 K CA -0.907 55.381 56.287 0.002 0.000 0.808 255 K CB 2.322 34.822 32.500 0.001 0.000 1.142 255 K HN 0.400 nan 8.250 nan 0.000 0.426 259 S N -0.091 115.610 115.700 0.001 0.000 2.672 259 S HA 0.751 5.222 4.470 0.000 0.000 0.291 259 S C -0.345 174.257 174.600 0.003 0.000 1.145 259 S CA 0.050 58.251 58.200 0.002 0.000 1.013 259 S CB 1.541 64.742 63.200 0.001 0.000 1.017 259 S HN 1.548 nan 8.310 nan 0.000 0.487 260 G N 1.697 110.501 108.800 0.006 0.000 2.766 260 G HA2 0.638 4.598 3.960 0.000 0.000 0.297 260 G HA3 0.638 4.598 3.960 0.000 0.000 0.297 260 G C -1.838 173.071 174.900 0.015 0.000 1.431 260 G CA -0.714 44.391 45.100 0.009 0.000 1.042 260 G HN 0.449 nan 8.290 nan 0.000 0.542 261 K N 1.765 122.177 120.400 0.020 0.000 2.553 261 K HA 0.577 4.897 4.320 0.000 0.000 0.250 261 K C -1.162 175.467 176.600 0.049 0.000 0.953 261 K CA -0.644 55.661 56.287 0.030 0.000 0.800 261 K CB 1.307 33.821 32.500 0.023 0.000 1.243 261 K HN 0.394 nan 8.250 nan 0.000 0.435 262 I N 3.332 123.944 120.570 0.071 0.000 2.304 262 I HA 0.353 4.523 4.170 0.000 0.000 0.291 262 I C -0.241 175.980 176.117 0.172 0.000 1.018 262 I CA -0.436 60.942 61.300 0.129 0.000 1.260 262 I CB 1.476 39.545 38.000 0.114 0.000 1.390 262 I HN 0.601 nan 8.210 nan 0.000 0.475 263 E N 6.340 126.640 120.200 0.168 0.000 2.314 263 E HA 0.339 4.689 4.350 0.000 0.000 0.272 263 E C -1.170 175.253 176.600 -0.294 0.000 0.884 263 E CA -0.929 55.482 56.400 0.019 0.000 0.753 263 E CB 2.322 32.018 29.700 -0.006 0.000 1.213 263 E HN 0.407 nan 8.360 nan 0.000 0.432 264 K N 2.602 122.671 120.400 -0.551 0.000 2.143 264 K HA 0.425 4.745 4.320 0.000 0.000 0.272 264 K C -0.877 175.473 176.600 -0.416 0.000 1.001 264 K CA -0.625 55.083 56.287 -0.964 0.000 0.915 264 K CB 1.132 33.142 32.500 -0.817 0.000 1.047 264 K HN 0.315 nan 8.250 nan 0.000 0.458 265 V N -0.626 119.080 119.914 -0.346 0.000 2.588 265 V HA 0.597 4.717 4.120 0.000 0.000 0.304 265 V C 0.028 175.995 176.094 -0.212 0.000 1.042 265 V CA -0.753 61.427 62.300 -0.199 0.000 0.877 265 V CB 0.837 32.596 31.823 -0.108 0.000 0.996 265 V HN 0.980 nan 8.190 nan 0.000 0.425 266 E N 0.000 120.109 120.200 -0.152 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 266 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440