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 1flc_1_B DATA FIRST_RESID 4 DATA SEQUENCE IDDLIIGVLF VAIVETGIGG YLLGSRKESG GGVTKESAEK GFEKIGNDIQ DATA SEQUENCE ILKSSINIAI EKLNDRISHD EQAIRDLTLE IENARSEALL GELGIIRALL DATA SEQUENCE VGNISIGLQE SLWELASEIT NRAGDLAVEV SPGCWIIDNN IcDQScQNFI DATA SEQUENCE FKFNETAPVP TI 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.798 176.117 -0.532 0.000 1.063 4 I CA 0.000 60.744 61.300 -0.927 0.000 1.566 4 I CB 0.000 37.644 38.000 -0.594 0.000 1.214 5 D N 3.398 123.478 120.400 -0.534 0.000 2.453 5 D HA 0.341 4.981 4.640 0.000 0.000 0.223 5 D C 0.112 176.301 176.300 -0.186 0.000 1.183 5 D CA 0.041 53.874 54.000 -0.278 0.000 0.933 5 D CB -0.135 40.531 40.800 -0.223 0.000 1.038 5 D HN 0.748 nan 8.370 nan 0.000 0.513 6 D N 0.485 120.799 120.400 -0.143 0.000 3.750 6 D HA -0.348 4.292 4.640 0.000 0.000 0.149 6 D C 0.986 177.231 176.300 -0.092 0.000 0.867 6 D CA 0.636 54.577 54.000 -0.098 0.000 1.010 6 D CB -0.549 40.208 40.800 -0.072 0.000 0.462 6 D HN 0.337 nan 8.370 nan 0.000 0.436 7 L N -0.245 120.936 121.223 -0.069 0.000 2.416 7 L HA 0.299 4.639 4.340 0.000 0.000 0.216 7 L C 0.559 177.395 176.870 -0.057 0.000 1.098 7 L CA 0.111 54.918 54.840 -0.056 0.000 0.840 7 L CB 0.029 42.064 42.059 -0.040 0.000 0.981 7 L HN 0.363 nan 8.230 nan 0.000 0.462 8 I N -1.020 119.512 120.570 -0.065 0.000 2.411 8 I HA 0.400 4.570 4.170 0.000 0.000 0.284 8 I C -0.411 175.656 176.117 -0.084 0.000 1.012 8 I CA -0.751 60.515 61.300 -0.058 0.000 1.119 8 I CB 1.244 39.219 38.000 -0.041 0.000 1.261 8 I HN -0.243 nan 8.210 nan 0.000 0.448 9 I N 3.689 124.207 120.570 -0.087 0.000 3.062 9 I HA 0.668 4.838 4.170 0.000 0.000 0.316 9 I C 1.140 177.236 176.117 -0.036 0.000 1.041 9 I CA -0.441 60.787 61.300 -0.120 0.000 1.069 9 I CB 0.922 38.807 38.000 -0.192 0.000 1.300 9 I HN 0.733 nan 8.210 nan 0.000 0.518 10 G N 0.325 109.129 108.800 0.006 0.000 2.509 10 G HA2 0.327 4.287 3.960 0.000 0.000 0.269 10 G HA3 0.327 4.287 3.960 0.000 0.000 0.269 10 G C 0.369 175.309 174.900 0.066 0.000 1.416 10 G CA -0.400 44.702 45.100 0.003 0.000 1.052 10 G HN 0.404 nan 8.290 nan 0.000 0.542 11 V N 0.324 120.226 119.914 -0.021 0.000 3.636 11 V HA 0.099 4.219 4.120 0.000 0.000 0.279 11 V C 1.840 177.983 176.094 0.081 0.000 1.263 11 V CA 0.330 62.636 62.300 0.011 0.000 1.182 11 V CB -0.488 31.260 31.823 -0.125 0.000 0.955 11 V HN 0.446 nan 8.190 nan 0.000 0.443 12 L N -1.084 120.213 121.223 0.124 0.000 2.253 12 L HA 0.302 4.642 4.340 0.000 0.000 0.205 12 L C 0.839 177.604 176.870 -0.176 0.000 1.078 12 L CA 1.242 56.083 54.840 0.001 0.000 0.805 12 L CB -0.132 41.901 42.059 -0.044 0.000 0.963 12 L HN 0.282 nan 8.230 nan 0.000 0.459 13 F N -1.236 118.725 119.950 0.018 0.000 2.585 13 F HA 0.538 5.065 4.527 0.000 0.000 0.350 13 F C 0.178 175.984 175.800 0.010 0.000 1.074 13 F CA -1.370 56.638 58.000 0.013 0.000 1.032 13 F CB 0.992 39.992 39.000 0.000 0.000 1.330 13 F HN -0.372 nan 8.300 nan 0.000 0.495 14 V N 0.431 120.474 119.914 0.215 0.000 2.668 14 V HA 0.843 4.963 4.120 0.000 0.000 0.304 14 V C -0.871 175.270 176.094 0.078 0.000 1.071 14 V CA -0.908 61.455 62.300 0.105 0.000 0.894 14 V CB 0.965 32.818 31.823 0.049 0.000 1.008 14 V HN 1.072 nan 8.190 nan 0.000 0.425 15 A N 7.047 129.895 122.820 0.046 0.000 2.450 15 A HA 0.686 5.006 4.320 0.000 0.000 0.255 15 A C -0.141 177.450 177.584 0.011 0.000 1.096 15 A CA -0.052 51.998 52.037 0.023 0.000 0.778 15 A CB -0.124 18.881 19.000 0.008 0.000 1.031 15 A HN 0.994 nan 8.150 nan 0.000 0.494 16 I N 3.806 124.383 120.570 0.011 0.000 2.371 16 I HA 0.252 4.422 4.170 0.000 0.000 0.282 16 I C -0.051 176.066 176.117 0.001 0.000 1.031 16 I CA -0.385 60.919 61.300 0.006 0.000 1.180 16 I CB 1.581 39.587 38.000 0.010 0.000 1.336 16 I HN 0.478 nan 8.210 nan 0.000 0.467 17 V N 4.128 124.041 119.914 -0.002 0.000 2.271 17 V HA 0.270 4.390 4.120 0.000 0.000 0.259 17 V C 1.340 177.433 176.094 -0.002 0.000 1.030 17 V CA -0.594 61.705 62.300 -0.002 0.000 0.957 17 V CB 0.482 32.303 31.823 -0.003 0.000 1.186 17 V HN 0.811 nan 8.190 nan 0.000 0.471 18 E N 2.528 122.727 120.200 -0.001 0.000 2.433 18 E HA -0.372 3.978 4.350 0.000 0.000 0.231 18 E C 1.094 177.694 176.600 -0.001 0.000 1.133 18 E CA 2.736 59.135 56.400 -0.001 0.000 0.922 18 E CB -1.159 28.541 29.700 0.000 0.000 0.773 18 E HN 0.911 nan 8.360 nan 0.000 0.460 19 T N -3.184 111.370 114.554 -0.001 0.000 3.058 19 T HA 0.474 4.824 4.350 0.000 0.000 0.278 19 T C 0.805 175.505 174.700 0.000 0.000 0.974 19 T CA -0.073 62.027 62.100 -0.000 0.000 0.893 19 T CB 0.696 69.564 68.868 -0.000 0.000 1.138 19 T HN 0.368 nan 8.240 nan 0.000 0.529 20 G N 1.879 110.678 108.800 -0.000 0.000 2.525 20 G HA2 0.585 4.545 3.960 0.000 0.000 0.287 20 G HA3 0.585 4.545 3.960 0.000 0.000 0.287 20 G C -0.064 174.837 174.900 0.002 0.000 1.350 20 G CA -1.048 44.052 45.100 0.001 0.000 1.039 20 G HN 0.302 nan 8.290 nan 0.000 0.513 21 I N -0.251 120.322 120.570 0.005 0.000 3.246 21 I HA 0.483 4.653 4.170 0.000 0.000 0.280 21 I C 0.999 177.120 176.117 0.006 0.000 1.239 21 I CA -0.119 61.187 61.300 0.009 0.000 1.336 21 I CB 0.222 38.232 38.000 0.016 0.000 1.383 21 I HN 0.554 nan 8.210 nan 0.000 0.617 22 G N -0.033 108.773 108.800 0.010 0.000 2.719 22 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 22 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 22 G C -0.608 174.292 174.900 0.001 0.000 1.411 22 G CA -0.149 44.948 45.100 -0.006 0.000 0.991 22 G HN 1.167 nan 8.290 nan 0.000 0.509 23 G N -0.391 108.372 108.800 -0.061 0.000 2.270 23 G HA2 0.268 4.228 3.960 0.000 0.000 0.268 23 G HA3 0.268 4.228 3.960 0.000 0.000 0.268 23 G C -1.613 173.171 174.900 -0.193 0.000 1.312 23 G CA -0.914 44.126 45.100 -0.100 0.000 1.050 23 G HN 0.787 nan 8.290 nan 0.000 0.474 24 Y N 0.560 120.940 120.300 0.133 0.000 2.320 24 Y HA 0.697 5.247 4.550 -0.000 0.000 0.334 24 Y C 0.708 176.699 175.900 0.151 0.000 1.055 24 Y CA -0.248 57.897 58.100 0.075 0.000 1.143 24 Y CB 1.456 39.871 38.460 -0.076 0.000 1.193 24 Y HN 0.756 nan 8.280 nan 0.000 0.477 25 L N 0.778 122.142 121.223 0.235 0.000 2.720 25 L HA 0.566 4.906 4.340 0.000 0.000 0.261 25 L C -1.936 175.006 176.870 0.120 0.000 1.046 25 L CA -1.221 53.724 54.840 0.175 0.000 0.886 25 L CB 0.649 42.779 42.059 0.119 0.000 1.493 25 L HN 0.168 nan 8.230 nan 0.000 0.407 26 L N 1.740 123.009 121.223 0.076 0.000 2.255 26 L HA 0.732 5.072 4.340 0.000 0.000 0.289 26 L C 0.486 177.345 176.870 -0.017 0.000 1.046 26 L CA 0.105 54.952 54.840 0.011 0.000 0.816 26 L CB 0.427 42.462 42.059 -0.040 0.000 1.197 26 L HN 0.885 nan 8.230 nan 0.000 0.427 27 G N 2.433 111.223 108.800 -0.017 0.000 2.377 27 G HA2 0.483 4.443 3.960 0.000 0.000 0.316 27 G HA3 0.483 4.443 3.960 0.000 0.000 0.316 27 G C -0.232 174.638 174.900 -0.050 0.000 1.115 27 G CA -0.229 44.856 45.100 -0.025 0.000 0.952 27 G HN 0.620 nan 8.290 nan 0.000 0.441 28 S N 2.186 117.851 115.700 -0.059 0.000 2.537 28 S HA 0.853 5.323 4.470 0.000 0.000 0.301 28 S C -0.311 174.264 174.600 -0.041 0.000 1.092 28 S CA -0.969 57.191 58.200 -0.066 0.000 1.048 28 S CB 2.428 65.573 63.200 -0.092 0.000 1.053 28 S HN 0.936 nan 8.310 nan 0.000 0.501 29 R N 1.307 121.787 120.500 -0.034 0.000 2.563 29 R HA 0.372 4.712 4.340 0.000 0.000 0.262 29 R C -1.522 174.768 176.300 -0.017 0.000 1.128 29 R CA -0.619 55.467 56.100 -0.024 0.000 0.969 29 R CB 1.370 31.655 30.300 -0.025 0.000 1.251 29 R HN 0.876 nan 8.270 nan 0.000 0.442 30 K N 1.960 122.352 120.400 -0.014 0.000 2.109 30 K HA 0.273 4.593 4.320 0.000 0.000 0.243 30 K C 0.146 176.741 176.600 -0.008 0.000 1.006 30 K CA -0.142 56.140 56.287 -0.008 0.000 0.917 30 K CB 1.222 33.719 32.500 -0.006 0.000 1.081 30 K HN 0.525 nan 8.250 nan 0.000 0.468 31 E N -0.153 120.044 120.200 -0.004 0.000 2.230 31 E HA 0.018 4.368 4.350 0.000 0.000 0.192 31 E C 0.330 176.927 176.600 -0.006 0.000 0.987 31 E CA 0.872 57.269 56.400 -0.005 0.000 0.841 31 E CB 0.227 29.926 29.700 -0.003 0.000 0.783 31 E HN 0.517 nan 8.360 nan 0.000 0.481 32 S N -0.072 115.625 115.700 -0.005 0.000 2.484 32 S HA 0.497 4.967 4.470 0.000 0.000 0.242 32 S C -0.242 174.355 174.600 -0.005 0.000 1.158 32 S CA 0.038 58.235 58.200 -0.005 0.000 1.162 32 S CB -0.208 62.991 63.200 -0.003 0.000 0.850 32 S HN 0.197 nan 8.310 nan 0.000 0.477 33 G N -1.140 107.656 108.800 -0.007 0.000 2.682 33 G HA2 0.532 4.492 3.960 0.000 0.000 0.300 33 G HA3 0.532 4.492 3.960 0.000 0.000 0.300 33 G C 0.458 175.352 174.900 -0.010 0.000 1.391 33 G CA -0.301 44.794 45.100 -0.008 0.000 0.990 33 G HN 0.238 nan 8.290 nan 0.000 0.501 34 G N 0.155 108.949 108.800 -0.010 0.000 2.719 34 G HA2 0.378 4.338 3.960 0.000 0.000 0.211 34 G HA3 0.378 4.338 3.960 0.000 0.000 0.211 34 G C 0.914 175.808 174.900 -0.011 0.000 1.140 34 G CA 0.588 45.682 45.100 -0.011 0.000 0.790 34 G HN 1.007 nan 8.290 nan 0.000 0.529 35 G N 0.618 109.412 108.800 -0.010 0.000 2.372 35 G HA2 0.396 4.356 3.960 0.000 0.000 0.286 35 G HA3 0.396 4.356 3.960 0.000 0.000 0.286 35 G C -0.305 174.587 174.900 -0.014 0.000 1.153 35 G CA -0.228 44.866 45.100 -0.011 0.000 0.985 35 G HN 0.188 nan 8.290 nan 0.000 0.429 36 V N 3.612 123.517 119.914 -0.015 0.000 2.174 36 V HA 0.121 4.241 4.120 0.000 0.000 0.259 36 V C 0.854 176.937 176.094 -0.017 0.000 1.261 36 V CA -0.742 61.547 62.300 -0.018 0.000 1.137 36 V CB -0.545 31.266 31.823 -0.020 0.000 1.290 36 V HN 0.667 nan 8.190 nan 0.000 0.486 37 T N 3.764 118.307 114.554 -0.018 0.000 2.933 37 T HA 0.146 4.496 4.350 0.000 0.000 0.306 37 T C 0.091 174.781 174.700 -0.017 0.000 1.045 37 T CA 0.480 62.571 62.100 -0.017 0.000 1.143 37 T CB 0.423 69.279 68.868 -0.020 0.000 1.003 37 T HN 0.585 nan 8.240 nan 0.000 0.540 38 K N 2.203 122.599 120.400 -0.008 0.000 2.397 38 K HA 0.493 4.813 4.320 0.000 0.000 0.253 38 K C -0.581 176.025 176.600 0.009 0.000 0.932 38 K CA -0.689 55.599 56.287 0.001 0.000 0.795 38 K CB 1.596 34.099 32.500 0.005 0.000 1.159 38 K HN 0.710 nan 8.250 nan 0.000 0.424 39 E N 2.076 122.287 120.200 0.018 0.000 2.380 39 E HA 0.165 4.515 4.350 0.000 0.000 0.281 39 E C -1.726 174.907 176.600 0.055 0.000 0.999 39 E CA -0.517 55.901 56.400 0.029 0.000 0.800 39 E CB 2.034 31.743 29.700 0.015 0.000 1.228 39 E HN 0.447 nan 8.360 nan 0.000 0.436 40 S N 1.265 117.008 115.700 0.072 0.000 2.554 40 S HA 0.676 5.146 4.470 0.000 0.000 0.278 40 S C -0.496 174.170 174.600 0.110 0.000 1.242 40 S CA 0.144 58.415 58.200 0.119 0.000 1.051 40 S CB 0.994 64.273 63.200 0.132 0.000 0.986 40 S HN 0.551 nan 8.310 nan 0.000 0.502 41 A N 4.146 127.062 122.820 0.160 0.000 3.056 41 A HA 0.355 4.675 4.320 0.000 0.000 0.328 41 A C 0.946 178.651 177.584 0.201 0.000 1.233 41 A CA -0.530 51.602 52.037 0.158 0.000 0.965 41 A CB -0.171 18.928 19.000 0.164 0.000 1.123 41 A HN 0.919 nan 8.150 nan 0.000 0.502 42 E N 0.781 121.056 120.200 0.124 0.000 2.444 42 E HA -0.223 4.127 4.350 0.000 0.000 0.205 42 E C 1.136 177.808 176.600 0.121 0.000 1.054 42 E CA 0.830 57.267 56.400 0.062 0.000 0.873 42 E CB 0.174 29.842 29.700 -0.053 0.000 0.793 42 E HN 0.607 nan 8.360 nan 0.000 0.549 43 K N -0.005 120.503 120.400 0.180 0.000 2.284 43 K HA 0.015 4.335 4.320 0.000 0.000 0.198 43 K C 2.028 178.751 176.600 0.204 0.000 1.048 43 K CA 0.706 57.099 56.287 0.177 0.000 0.987 43 K CB 0.273 32.911 32.500 0.231 0.000 0.800 43 K HN 0.175 nan 8.250 nan 0.000 0.486 44 G N 0.296 109.304 108.800 0.345 0.000 2.411 44 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 44 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 44 G C 1.329 176.366 174.900 0.228 0.000 1.166 44 G CA -0.030 45.284 45.100 0.358 0.000 0.802 44 G HN 0.219 nan 8.290 nan 0.000 0.533 45 F N 1.787 121.787 119.950 0.083 0.000 2.154 45 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 45 F C 2.441 178.239 175.800 -0.004 0.000 1.087 45 F CA 1.840 59.860 58.000 0.032 0.000 1.274 45 F CB -0.275 38.770 39.000 0.075 0.000 1.009 45 F HN 0.259 nan 8.300 nan 0.000 0.485 46 E N -0.126 120.267 120.200 0.321 0.000 2.236 46 E HA -0.326 4.024 4.350 0.000 0.000 0.205 46 E C 2.247 178.902 176.600 0.093 0.000 1.028 46 E CA 1.618 58.121 56.400 0.173 0.000 0.827 46 E CB -0.123 29.610 29.700 0.055 0.000 0.735 46 E HN 0.377 nan 8.360 nan 0.000 0.470 47 K N 0.203 120.621 120.400 0.030 0.000 2.017 47 K HA -0.076 4.244 4.320 0.000 0.000 0.207 47 K C 2.188 178.749 176.600 -0.065 0.000 1.035 47 K CA 0.804 57.074 56.287 -0.028 0.000 0.947 47 K CB -0.200 32.268 32.500 -0.053 0.000 0.749 47 K HN 0.020 nan 8.250 nan 0.000 0.443 48 I N 1.182 121.646 120.570 -0.176 0.000 2.103 48 I HA -0.335 3.835 4.170 0.000 0.000 0.241 48 I C 2.484 178.456 176.117 -0.242 0.000 1.036 48 I CA 1.933 63.027 61.300 -0.344 0.000 1.300 48 I CB -0.981 36.548 38.000 -0.786 0.000 1.010 48 I HN 0.403 nan 8.210 nan 0.000 0.406 49 G N 0.471 109.181 108.800 -0.151 0.000 2.513 49 G HA2 -0.404 3.556 3.960 0.000 0.000 0.219 49 G HA3 -0.404 3.556 3.960 0.000 0.000 0.219 49 G C 1.366 176.333 174.900 0.111 0.000 1.160 49 G CA 1.621 46.822 45.100 0.170 0.000 0.767 49 G HN 0.537 nan 8.290 nan 0.000 0.571 50 N N 0.628 119.374 118.700 0.076 0.000 2.142 50 N HA -0.099 4.641 4.740 0.000 0.000 0.186 50 N C 1.686 177.206 175.510 0.017 0.000 1.023 50 N CA 1.775 54.852 53.050 0.045 0.000 0.852 50 N CB -0.225 38.280 38.487 0.029 0.000 0.998 50 N HN 0.178 nan 8.380 nan 0.000 0.424 51 D N 0.377 120.771 120.400 -0.011 0.000 2.144 51 D HA -0.111 4.529 4.640 0.000 0.000 0.199 51 D C 1.960 178.252 176.300 -0.012 0.000 0.984 51 D CA 0.697 54.684 54.000 -0.021 0.000 0.834 51 D CB -0.220 40.552 40.800 -0.047 0.000 0.955 51 D HN 0.405 nan 8.370 nan 0.000 0.465 52 I N 1.054 121.616 120.570 -0.014 0.000 2.208 52 I HA -0.277 3.893 4.170 0.000 0.000 0.245 52 I C 2.413 178.547 176.117 0.030 0.000 1.097 52 I CA 1.114 62.422 61.300 0.013 0.000 1.363 52 I CB -0.179 37.846 38.000 0.041 0.000 1.051 52 I HN 0.068 nan 8.210 nan 0.000 0.413 53 Q N 0.523 120.345 119.800 0.036 0.000 1.993 53 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 53 Q C 2.333 178.346 176.000 0.022 0.000 0.984 53 Q CA 1.619 57.443 55.803 0.035 0.000 0.837 53 Q CB -0.519 28.243 28.738 0.039 0.000 0.902 53 Q HN 0.482 nan 8.270 nan 0.000 0.423 54 I N 0.996 121.574 120.570 0.015 0.000 2.145 54 I HA -0.343 3.827 4.170 0.000 0.000 0.244 54 I C 2.407 178.528 176.117 0.007 0.000 1.075 54 I CA 1.201 62.506 61.300 0.008 0.000 1.332 54 I CB -0.410 37.592 38.000 0.002 0.000 1.033 54 I HN 0.138 nan 8.210 nan 0.000 0.410 55 L N -0.142 121.086 121.223 0.007 0.000 1.976 55 L HA -0.258 4.082 4.340 0.000 0.000 0.209 55 L C 2.559 179.436 176.870 0.012 0.000 1.071 55 L CA 1.650 56.494 54.840 0.007 0.000 0.746 55 L CB -0.681 41.383 42.059 0.008 0.000 0.890 55 L HN 0.139 nan 8.230 nan 0.000 0.432 56 K N -0.161 120.250 120.400 0.018 0.000 2.160 56 K HA -0.210 4.110 4.320 0.000 0.000 0.206 56 K C 2.372 178.981 176.600 0.016 0.000 1.047 56 K CA 1.600 57.900 56.287 0.020 0.000 0.930 56 K CB -0.203 32.314 32.500 0.028 0.000 0.720 56 K HN 0.258 nan 8.250 nan 0.000 0.450 57 S N 0.235 115.944 115.700 0.014 0.000 2.359 57 S HA -0.231 4.239 4.470 0.000 0.000 0.224 57 S C 2.092 176.697 174.600 0.008 0.000 1.035 57 S CA 2.068 60.275 58.200 0.011 0.000 1.018 57 S CB -0.547 62.659 63.200 0.010 0.000 0.876 57 S HN 0.409 nan 8.310 nan 0.000 0.448 58 S N 2.338 118.042 115.700 0.006 0.000 2.359 58 S HA -0.154 4.316 4.470 0.000 0.000 0.223 58 S C 2.015 176.617 174.600 0.004 0.000 1.039 58 S CA 1.704 59.907 58.200 0.004 0.000 1.042 58 S CB -1.020 62.181 63.200 0.002 0.000 0.915 58 S HN 0.621 nan 8.310 nan 0.000 0.439 59 I N 2.772 123.345 120.570 0.006 0.000 2.074 59 I HA -0.284 3.886 4.170 0.000 0.000 0.238 59 I C 2.342 178.462 176.117 0.006 0.000 1.037 59 I CA 1.990 63.293 61.300 0.006 0.000 1.301 59 I CB -2.370 35.635 38.000 0.008 0.000 1.016 59 I HN 0.349 nan 8.210 nan 0.000 0.400 60 N N 1.306 120.010 118.700 0.007 0.000 2.064 60 N HA -0.230 4.510 4.740 0.000 0.000 0.200 60 N C 1.733 177.246 175.510 0.005 0.000 1.028 60 N CA 1.777 54.831 53.050 0.007 0.000 0.880 60 N CB -0.709 37.782 38.487 0.007 0.000 1.062 60 N HN 0.310 nan 8.380 nan 0.000 0.454 61 I N 1.406 121.978 120.570 0.004 0.000 2.039 61 I HA -0.266 3.904 4.170 0.000 0.000 0.233 61 I C 2.426 178.545 176.117 0.002 0.000 1.040 61 I CA 1.565 62.867 61.300 0.003 0.000 1.308 61 I CB -1.143 36.859 38.000 0.002 0.000 1.035 61 I HN 0.154 nan 8.210 nan 0.000 0.392 62 A N 0.163 122.984 122.820 0.002 0.000 1.958 62 A HA -0.228 4.092 4.320 0.000 0.000 0.221 62 A C 2.380 179.965 177.584 0.002 0.000 1.178 62 A CA 2.150 54.188 52.037 0.001 0.000 0.642 62 A CB -1.119 17.881 19.000 0.000 0.000 0.816 62 A HN 0.496 nan 8.150 nan 0.000 0.453 63 I N -0.730 119.842 120.570 0.003 0.000 2.233 63 I HA -0.204 3.966 4.170 0.000 0.000 0.243 63 I C 2.643 178.762 176.117 0.003 0.000 1.093 63 I CA 1.485 62.787 61.300 0.003 0.000 1.380 63 I CB -0.446 37.556 38.000 0.004 0.000 1.067 63 I HN 0.472 nan 8.210 nan 0.000 0.413 64 E N 2.185 122.387 120.200 0.003 0.000 2.097 64 E HA -0.323 4.027 4.350 0.000 0.000 0.196 64 E C 2.005 178.607 176.600 0.003 0.000 1.000 64 E CA 1.781 58.183 56.400 0.003 0.000 0.804 64 E CB -0.170 29.532 29.700 0.004 0.000 0.740 64 E HN 0.184 nan 8.360 nan 0.000 0.454 65 K N 0.496 120.897 120.400 0.003 0.000 2.362 65 K HA -0.105 4.215 4.320 0.000 0.000 0.202 65 K C 0.513 177.115 176.600 0.003 0.000 1.045 65 K CA 0.327 56.615 56.287 0.002 0.000 0.936 65 K CB -0.508 31.993 32.500 0.001 0.000 0.747 65 K HN 0.087 nan 8.250 nan 0.000 0.467 66 L N 3.267 124.492 121.223 0.003 0.000 2.505 66 L HA 0.006 4.346 4.340 0.000 0.000 0.275 66 L C -0.307 176.566 176.870 0.004 0.000 1.264 66 L CA 0.307 55.149 54.840 0.003 0.000 1.148 66 L CB -0.921 41.140 42.059 0.003 0.000 1.377 66 L HN 0.242 nan 8.230 nan 0.000 0.442 67 N N 1.825 120.528 118.700 0.005 0.000 2.780 67 N HA -0.102 4.638 4.740 0.000 0.000 0.250 67 N C -0.649 174.866 175.510 0.009 0.000 1.409 67 N CA -0.088 52.966 53.050 0.007 0.000 0.965 67 N CB -1.022 37.469 38.487 0.007 0.000 1.314 67 N HN 0.491 nan 8.380 nan 0.000 0.526 68 D N 0.274 120.679 120.400 0.008 0.000 4.066 68 D HA -0.197 4.443 4.640 0.000 0.000 0.224 68 D C -0.324 175.983 176.300 0.011 0.000 1.024 68 D CA 0.296 54.301 54.000 0.009 0.000 1.202 68 D CB -0.013 40.793 40.800 0.010 0.000 0.747 68 D HN 0.475 nan 8.370 nan 0.000 0.377 69 R N 1.266 121.771 120.500 0.009 0.000 3.192 69 R HA 0.192 4.532 4.340 0.000 0.000 0.264 69 R C 0.525 176.832 176.300 0.011 0.000 1.464 69 R CA -0.513 55.593 56.100 0.009 0.000 1.309 69 R CB 0.199 30.503 30.300 0.006 0.000 1.283 69 R HN 0.425 nan 8.270 nan 0.000 0.584 70 I N 2.392 122.970 120.570 0.013 0.000 2.331 70 I HA 0.069 4.239 4.170 0.000 0.000 0.292 70 I C 0.311 176.443 176.117 0.025 0.000 0.998 70 I CA -0.549 60.759 61.300 0.013 0.000 1.267 70 I CB 1.496 39.499 38.000 0.006 0.000 1.386 70 I HN 0.132 nan 8.210 nan 0.000 0.476 71 S N 7.076 122.791 115.700 0.025 0.000 2.572 71 S HA 0.127 4.597 4.470 0.000 0.000 0.279 71 S C -0.048 174.589 174.600 0.062 0.000 1.341 71 S CA -0.382 57.845 58.200 0.044 0.000 1.043 71 S CB 0.707 63.926 63.200 0.031 0.000 0.887 71 S HN 0.602 nan 8.310 nan 0.000 0.516 72 H N 1.849 120.919 119.070 -0.000 0.000 2.519 72 H HA 0.356 4.912 4.556 -0.000 0.000 0.316 72 H C -1.050 174.278 175.328 -0.000 0.000 1.065 72 H CA -0.424 55.623 56.048 -0.000 0.000 1.264 72 H CB 0.499 30.260 29.762 -0.000 0.000 1.413 72 H HN 0.644 nan 8.280 nan 0.000 0.465 73 D N 3.298 123.655 120.400 -0.071 0.000 2.228 73 D HA 0.207 4.847 4.640 0.000 0.000 0.247 73 D C -0.072 176.264 176.300 0.061 0.000 0.995 73 D CA -0.416 53.603 54.000 0.031 0.000 0.903 73 D CB 1.800 42.582 40.800 -0.030 0.000 1.205 73 D HN 0.580 nan 8.370 nan 0.000 0.459 74 E N 1.232 121.482 120.200 0.083 0.000 3.909 74 E HA 0.039 4.389 4.350 0.000 0.000 0.236 74 E C -0.765 175.857 176.600 0.036 0.000 1.222 74 E CA -0.204 56.240 56.400 0.072 0.000 1.205 74 E CB 1.199 30.957 29.700 0.096 0.000 1.249 74 E HN 0.340 nan 8.360 nan 0.000 0.411 75 Q N 0.786 120.597 119.800 0.017 0.000 2.441 75 Q HA 0.366 4.706 4.340 0.000 0.000 0.234 75 Q C 0.566 176.570 176.000 0.007 0.000 1.078 75 Q CA -0.147 55.662 55.803 0.010 0.000 0.907 75 Q CB 0.860 29.599 28.738 0.002 0.000 1.269 75 Q HN 0.442 nan 8.270 nan 0.000 0.502 76 A N 4.281 127.107 122.820 0.009 0.000 1.997 76 A HA 0.101 4.421 4.320 0.000 0.000 0.212 76 A C 0.606 178.193 177.584 0.005 0.000 1.178 76 A CA 0.046 52.088 52.037 0.007 0.000 0.698 76 A CB 0.055 19.061 19.000 0.009 0.000 0.842 76 A HN 0.701 nan 8.150 nan 0.000 0.458 77 I N -0.644 119.929 120.570 0.005 0.000 3.003 77 I HA 0.032 4.202 4.170 0.000 0.000 0.294 77 I C 1.533 177.651 176.117 0.002 0.000 1.237 77 I CA 0.450 61.752 61.300 0.003 0.000 1.417 77 I CB 0.236 38.239 38.000 0.004 0.000 1.340 77 I HN 0.115 nan 8.210 nan 0.000 0.594 78 R N 0.957 121.458 120.500 0.001 0.000 2.265 78 R HA 0.100 4.440 4.340 0.000 0.000 0.194 78 R C -0.085 176.215 176.300 -0.000 0.000 0.931 78 R CA -0.097 56.003 56.100 0.000 0.000 1.032 78 R CB 0.115 30.415 30.300 0.000 0.000 0.980 78 R HN 0.689 nan 8.270 nan 0.000 0.497 79 D N 1.212 121.612 120.400 0.001 0.000 2.563 79 D HA -0.112 4.528 4.640 0.000 0.000 0.229 79 D C -0.123 176.177 176.300 -0.000 0.000 1.159 79 D CA 0.656 54.657 54.000 0.000 0.000 0.869 79 D CB 0.665 41.465 40.800 0.001 0.000 1.203 79 D HN -0.123 nan 8.370 nan 0.000 0.478 80 L N 1.890 123.112 121.223 -0.000 0.000 2.426 80 L HA 0.081 4.421 4.340 0.000 0.000 0.271 80 L C 1.644 178.514 176.870 -0.001 0.000 1.169 80 L CA 0.629 55.468 54.840 -0.001 0.000 0.836 80 L CB 0.631 42.690 42.059 -0.001 0.000 1.112 80 L HN 0.534 nan 8.230 nan 0.000 0.465 81 T N -1.521 113.032 114.554 -0.001 0.000 3.209 81 T HA 0.181 4.531 4.350 0.000 0.000 0.295 81 T C 1.444 176.143 174.700 -0.001 0.000 0.977 81 T CA -0.258 61.842 62.100 -0.001 0.000 0.922 81 T CB -0.146 68.722 68.868 -0.000 0.000 1.152 81 T HN 0.262 nan 8.240 nan 0.000 0.527 82 L N 1.562 122.784 121.223 -0.001 0.000 2.021 82 L HA -0.129 4.211 4.340 0.000 0.000 0.215 82 L C 2.340 179.210 176.870 -0.001 0.000 1.074 82 L CA 1.821 56.660 54.840 -0.002 0.000 0.760 82 L CB -1.391 40.667 42.059 -0.002 0.000 0.889 82 L HN 0.205 nan 8.230 nan 0.000 0.433 83 E N 0.195 120.395 120.200 -0.001 0.000 2.209 83 E HA -0.167 4.183 4.350 0.000 0.000 0.196 83 E C 2.191 178.791 176.600 0.000 0.000 0.993 83 E CA 1.256 57.656 56.400 -0.000 0.000 0.819 83 E CB -0.371 29.329 29.700 0.000 0.000 0.745 83 E HN 0.526 nan 8.360 nan 0.000 0.477 84 I N 0.097 120.667 120.570 0.000 0.000 2.364 84 I HA -0.142 4.028 4.170 0.000 0.000 0.241 84 I C 2.493 178.611 176.117 0.000 0.000 1.082 84 I CA 0.862 62.162 61.300 0.001 0.000 1.401 84 I CB -0.258 37.743 38.000 0.001 0.000 1.126 84 I HN 0.082 nan 8.210 nan 0.000 0.429 85 E N 1.726 121.926 120.200 -0.001 0.000 2.114 85 E HA -0.318 4.032 4.350 0.000 0.000 0.199 85 E C 2.017 178.616 176.600 -0.001 0.000 1.008 85 E CA 1.980 58.379 56.400 -0.002 0.000 0.810 85 E CB -0.182 29.516 29.700 -0.003 0.000 0.739 85 E HN 0.349 nan 8.360 nan 0.000 0.456 86 N N 0.304 119.003 118.700 -0.001 0.000 2.025 86 N HA -0.231 4.509 4.740 0.000 0.000 0.194 86 N C 1.821 177.331 175.510 -0.000 0.000 1.044 86 N CA 2.046 55.095 53.050 -0.001 0.000 0.851 86 N CB -0.425 38.061 38.487 -0.001 0.000 1.036 86 N HN 0.262 nan 8.380 nan 0.000 0.422 87 A N 1.124 123.944 122.820 -0.000 0.000 1.978 87 A HA -0.127 4.193 4.320 0.000 0.000 0.220 87 A C 2.388 179.972 177.584 0.001 0.000 1.170 87 A CA 1.213 53.250 52.037 0.000 0.000 0.636 87 A CB -0.588 18.412 19.000 0.001 0.000 0.810 87 A HN 0.427 nan 8.150 nan 0.000 0.448 88 R N -0.624 119.877 120.500 0.001 0.000 2.075 88 R HA -0.094 4.246 4.340 0.000 0.000 0.232 88 R C 2.674 178.974 176.300 0.001 0.000 1.126 88 R CA 1.486 57.586 56.100 0.001 0.000 0.963 88 R CB -0.219 30.082 30.300 0.002 0.000 0.858 88 R HN 0.621 nan 8.270 nan 0.000 0.435 89 S N 0.347 116.047 115.700 -0.000 0.000 2.355 89 S HA -0.169 4.301 4.470 0.000 0.000 0.222 89 S C 1.775 176.374 174.600 -0.000 0.000 1.031 89 S CA 1.340 59.539 58.200 -0.001 0.000 0.993 89 S CB -0.144 63.055 63.200 -0.001 0.000 0.859 89 S HN 0.361 nan 8.310 nan 0.000 0.453 90 E N 0.464 120.664 120.200 -0.000 0.000 2.130 90 E HA -0.168 4.181 4.350 0.000 0.000 0.196 90 E C 2.184 178.784 176.600 0.000 0.000 0.998 90 E CA 1.161 57.561 56.400 -0.000 0.000 0.806 90 E CB -0.359 29.340 29.700 -0.000 0.000 0.738 90 E HN 0.700 nan 8.360 nan 0.000 0.459 91 A N 1.109 123.929 122.820 0.000 0.000 1.840 91 A HA -0.131 4.189 4.320 0.000 0.000 0.214 91 A C 2.142 179.726 177.584 0.001 0.000 1.198 91 A CA 0.768 52.805 52.037 0.001 0.000 0.608 91 A CB -0.770 18.231 19.000 0.001 0.000 0.839 91 A HN 0.334 nan 8.150 nan 0.000 0.443 92 L N -0.259 120.965 121.223 0.001 0.000 2.129 92 L HA -0.181 4.159 4.340 0.000 0.000 0.212 92 L C 2.353 179.224 176.870 0.001 0.000 1.087 92 L CA 1.574 56.415 54.840 0.001 0.000 0.757 92 L CB -0.504 41.556 42.059 0.001 0.000 0.896 92 L HN 0.457 nan 8.230 nan 0.000 0.434 93 L N -0.782 120.441 121.223 0.000 0.000 2.005 93 L HA -0.140 4.200 4.340 0.000 0.000 0.207 93 L C 2.631 179.501 176.870 -0.000 0.000 1.072 93 L CA 1.395 56.235 54.840 0.000 0.000 0.744 93 L CB -1.070 40.989 42.059 -0.000 0.000 0.895 93 L HN 0.330 nan 8.230 nan 0.000 0.433 94 G N -0.311 108.489 108.800 -0.000 0.000 2.491 94 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 94 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 94 G C 1.319 176.219 174.900 -0.001 0.000 1.180 94 G CA 0.820 45.920 45.100 -0.001 0.000 0.774 94 G HN 0.450 nan 8.290 nan 0.000 0.562 95 E N 0.379 120.579 120.200 -0.000 0.000 2.070 95 E HA -0.150 4.200 4.350 0.000 0.000 0.197 95 E C 2.609 179.209 176.600 -0.001 0.000 1.004 95 E CA 0.899 57.299 56.400 -0.000 0.000 0.805 95 E CB -0.353 29.347 29.700 0.000 0.000 0.744 95 E HN 0.428 nan 8.360 nan 0.000 0.451 96 L N 0.701 121.924 121.223 -0.000 0.000 2.046 96 L HA -0.135 4.205 4.340 0.000 0.000 0.208 96 L C 2.671 179.541 176.870 -0.000 0.000 1.077 96 L CA 1.245 56.086 54.840 0.000 0.000 0.747 96 L CB -0.958 41.102 42.059 0.001 0.000 0.896 96 L HN 0.242 nan 8.230 nan 0.000 0.432 97 G N 0.550 109.349 108.800 -0.001 0.000 2.514 97 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 97 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 97 G C 1.419 176.318 174.900 -0.002 0.000 1.198 97 G CA 0.901 46.000 45.100 -0.001 0.000 0.780 97 G HN 0.129 nan 8.290 nan 0.000 0.565 98 I N 1.714 122.283 120.570 -0.002 0.000 2.091 98 I HA -0.169 4.001 4.170 0.000 0.000 0.239 98 I C 2.578 178.693 176.117 -0.003 0.000 1.061 98 I CA 0.361 61.658 61.300 -0.003 0.000 1.317 98 I CB -0.666 37.331 38.000 -0.004 0.000 1.031 98 I HN 0.307 nan 8.210 nan 0.000 0.401 99 I N 0.798 121.366 120.570 -0.003 0.000 2.657 99 I HA -0.248 3.922 4.170 0.000 0.000 0.261 99 I C 2.341 178.457 176.117 -0.002 0.000 1.212 99 I CA 1.524 62.822 61.300 -0.003 0.000 1.453 99 I CB -0.816 37.183 38.000 -0.002 0.000 1.092 99 I HN 0.370 nan 8.210 nan 0.000 0.452 100 R N 1.438 121.937 120.500 -0.002 0.000 2.052 100 R HA -0.058 4.282 4.340 0.000 0.000 0.226 100 R C 2.373 178.672 176.300 -0.002 0.000 1.145 100 R CA 1.554 57.654 56.100 -0.001 0.000 0.952 100 R CB -0.460 29.840 30.300 0.000 0.000 0.847 100 R HN 0.384 nan 8.270 nan 0.000 0.431 101 A N 2.145 124.964 122.820 -0.003 0.000 1.927 101 A HA -0.184 4.136 4.320 0.000 0.000 0.220 101 A C 2.345 179.925 177.584 -0.006 0.000 1.185 101 A CA 1.516 53.551 52.037 -0.004 0.000 0.639 101 A CB -0.791 18.206 19.000 -0.005 0.000 0.820 101 A HN 0.397 nan 8.150 nan 0.000 0.451 102 L N -1.020 120.199 121.223 -0.006 0.000 2.051 102 L HA -0.260 4.080 4.340 0.000 0.000 0.214 102 L C 2.621 179.487 176.870 -0.007 0.000 1.076 102 L CA 1.765 56.600 54.840 -0.008 0.000 0.758 102 L CB -0.787 41.268 42.059 -0.007 0.000 0.890 102 L HN 0.454 nan 8.230 nan 0.000 0.433 103 L N -1.560 119.660 121.223 -0.005 0.000 2.044 103 L HA -0.159 4.181 4.340 0.000 0.000 0.205 103 L C 2.554 179.423 176.870 -0.002 0.000 1.075 103 L CA 0.589 55.428 54.840 -0.003 0.000 0.747 103 L CB -0.690 41.369 42.059 -0.000 0.000 0.903 103 L HN -0.033 nan 8.230 nan 0.000 0.435 104 V N 0.589 120.502 119.914 -0.001 0.000 2.255 104 V HA -0.275 3.845 4.120 0.000 0.000 0.247 104 V C 2.625 178.717 176.094 -0.003 0.000 1.051 104 V CA 2.289 64.589 62.300 0.000 0.000 1.018 104 V CB -1.187 30.637 31.823 0.001 0.000 0.641 104 V HN 0.590 nan 8.190 nan 0.000 0.445 105 G N -0.517 108.278 108.800 -0.007 0.000 2.446 105 G HA2 -0.392 3.568 3.960 0.000 0.000 0.217 105 G HA3 -0.392 3.568 3.960 0.000 0.000 0.217 105 G C 1.424 176.314 174.900 -0.016 0.000 1.168 105 G CA 1.295 46.387 45.100 -0.013 0.000 0.771 105 G HN 0.565 nan 8.290 nan 0.000 0.551 106 N N 0.347 119.038 118.700 -0.015 0.000 2.061 106 N HA -0.136 4.604 4.740 0.000 0.000 0.193 106 N C 2.101 177.602 175.510 -0.014 0.000 1.030 106 N CA 1.187 54.227 53.050 -0.017 0.000 0.856 106 N CB -0.200 38.279 38.487 -0.014 0.000 1.023 106 N HN 0.193 nan 8.380 nan 0.000 0.424 107 I N 0.266 120.832 120.570 -0.006 0.000 2.076 107 I HA -0.253 3.917 4.170 0.000 0.000 0.237 107 I C 2.443 178.561 176.117 0.001 0.000 1.059 107 I CA 1.195 62.495 61.300 -0.000 0.000 1.317 107 I CB -1.662 36.343 38.000 0.008 0.000 1.037 107 I HN 0.249 nan 8.210 nan 0.000 0.398 108 S N 0.998 116.700 115.700 0.003 0.000 2.401 108 S HA -0.246 4.224 4.470 0.000 0.000 0.236 108 S C 2.126 176.721 174.600 -0.007 0.000 1.058 108 S CA 1.990 60.193 58.200 0.005 0.000 1.151 108 S CB -0.364 62.835 63.200 -0.002 0.000 1.049 108 S HN 0.290 nan 8.310 nan 0.000 0.432 109 I N 1.252 121.807 120.570 -0.025 0.000 2.087 109 I HA -0.221 3.949 4.170 0.000 0.000 0.240 109 I C 2.759 178.848 176.117 -0.047 0.000 1.054 109 I CA 1.916 63.187 61.300 -0.048 0.000 1.311 109 I CB -1.784 36.184 38.000 -0.054 0.000 1.024 109 I HN 0.555 nan 8.210 nan 0.000 0.402 110 G N 0.479 109.259 108.800 -0.033 0.000 2.432 110 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 110 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 110 G C 1.825 176.715 174.900 -0.017 0.000 1.135 110 G CA 0.259 45.342 45.100 -0.028 0.000 0.767 110 G HN 0.275 nan 8.290 nan 0.000 0.550 111 L N -0.512 120.708 121.223 -0.004 0.000 2.005 111 L HA -0.090 4.250 4.340 0.000 0.000 0.207 111 L C 3.014 179.900 176.870 0.025 0.000 1.072 111 L CA 1.883 56.727 54.840 0.007 0.000 0.744 111 L CB -0.340 41.740 42.059 0.036 0.000 0.895 111 L HN 0.301 nan 8.230 nan 0.000 0.433 112 Q N 0.472 120.296 119.800 0.039 0.000 2.030 112 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 112 Q C 1.913 177.966 176.000 0.089 0.000 0.986 112 Q CA 2.081 57.936 55.803 0.087 0.000 0.843 112 Q CB -0.163 28.601 28.738 0.043 0.000 0.904 112 Q HN 0.355 nan 8.270 nan 0.000 0.420 113 E N -1.010 119.169 120.200 -0.036 0.000 2.273 113 E HA -0.165 4.185 4.350 0.000 0.000 0.198 113 E C 1.592 178.224 176.600 0.055 0.000 1.002 113 E CA 1.021 57.377 56.400 -0.073 0.000 0.828 113 E CB -0.126 29.512 29.700 -0.103 0.000 0.747 113 E HN 0.229 nan 8.360 nan 0.000 0.491 114 S N -0.594 115.136 115.700 0.051 0.000 2.478 114 S HA 0.119 4.589 4.470 0.000 0.000 0.222 114 S C 1.572 176.208 174.600 0.060 0.000 1.008 114 S CA -0.013 58.210 58.200 0.038 0.000 0.928 114 S CB 0.211 63.401 63.200 -0.016 0.000 0.781 114 S HN 0.218 nan 8.310 nan 0.000 0.518 115 L N -0.771 120.520 121.223 0.113 0.000 2.179 115 L HA 0.021 4.361 4.340 0.000 0.000 0.208 115 L C 1.696 178.674 176.870 0.179 0.000 1.096 115 L CA 0.721 55.622 54.840 0.101 0.000 0.779 115 L CB -0.345 41.789 42.059 0.125 0.000 0.922 115 L HN 0.439 nan 8.230 nan 0.000 0.443 116 W N 0.741 122.035 121.300 -0.009 0.000 2.465 116 W HA -0.122 4.538 4.660 0.000 0.000 0.268 116 W C 2.388 178.919 176.519 0.021 0.000 1.242 116 W CA 0.624 57.970 57.345 0.002 0.000 1.248 116 W CB -0.193 29.261 29.460 -0.010 0.000 1.118 116 W HN 0.148 nan 8.180 nan 0.000 0.587 117 E N -0.099 120.231 120.200 0.217 0.000 2.204 117 E HA -0.151 4.199 4.350 0.000 0.000 0.194 117 E C 2.170 178.837 176.600 0.112 0.000 0.989 117 E CA 0.847 57.328 56.400 0.134 0.000 0.824 117 E CB -0.253 29.494 29.700 0.079 0.000 0.756 117 E HN 0.208 nan 8.360 nan 0.000 0.477 118 L N -0.194 121.096 121.223 0.111 0.000 2.007 118 L HA -0.118 4.222 4.340 0.000 0.000 0.205 118 L C 2.393 179.389 176.870 0.210 0.000 1.073 118 L CA 0.974 55.896 54.840 0.136 0.000 0.744 118 L CB -0.506 41.630 42.059 0.127 0.000 0.898 118 L HN 0.203 nan 8.230 nan 0.000 0.435 119 A N 0.412 123.351 122.820 0.198 0.000 1.859 119 A HA -0.390 3.930 4.320 0.000 0.000 0.218 119 A C 2.448 180.213 177.584 0.301 0.000 1.242 119 A CA 3.253 55.461 52.037 0.284 0.000 0.661 119 A CB -1.431 17.483 19.000 -0.143 0.000 0.842 119 A HN 0.615 nan 8.150 nan 0.000 0.455 120 S N 0.062 115.857 115.700 0.157 0.000 2.390 120 S HA -0.381 4.089 4.470 0.000 0.000 0.234 120 S C 1.945 176.630 174.600 0.142 0.000 1.063 120 S CA 2.386 60.673 58.200 0.145 0.000 1.108 120 S CB -0.767 62.508 63.200 0.124 0.000 0.975 120 S HN 0.760 nan 8.310 nan 0.000 0.442 121 E N 0.756 121.034 120.200 0.130 0.000 2.077 121 E HA -0.093 4.257 4.350 0.000 0.000 0.193 121 E C 2.125 178.765 176.600 0.067 0.000 0.989 121 E CA 1.495 57.949 56.400 0.090 0.000 0.800 121 E CB -0.320 29.428 29.700 0.080 0.000 0.746 121 E HN 0.756 nan 8.360 nan 0.000 0.452 122 I N 0.465 121.094 120.570 0.099 0.000 2.202 122 I HA -0.229 3.941 4.170 0.000 0.000 0.242 122 I C 2.511 178.501 176.117 -0.211 0.000 1.091 122 I CA 1.352 62.560 61.300 -0.154 0.000 1.368 122 I CB -0.520 37.325 38.000 -0.258 0.000 1.058 122 I HN 0.216 nan 8.210 nan 0.000 0.410 123 T N 0.510 115.161 114.554 0.161 0.000 2.699 123 T HA -0.225 4.125 4.350 0.000 0.000 0.268 123 T C 1.286 176.027 174.700 0.067 0.000 1.036 123 T CA 1.138 63.384 62.100 0.244 0.000 1.147 123 T CB -0.476 68.618 68.868 0.376 0.000 0.862 123 T HN 0.296 nan 8.240 nan 0.000 0.446 124 N N 1.056 119.792 118.700 0.060 0.000 3.167 124 N HA 0.036 4.776 4.740 0.000 0.000 0.318 124 N C 0.567 176.073 175.510 -0.007 0.000 1.268 124 N CA 0.273 53.343 53.050 0.035 0.000 1.197 124 N CB -0.017 38.498 38.487 0.046 0.000 1.464 124 N HN 0.240 nan 8.380 nan 0.000 0.555 125 R N 0.238 120.712 120.500 -0.043 0.000 2.518 125 R HA 0.322 4.662 4.340 0.000 0.000 0.419 125 R C -1.309 174.991 176.300 0.000 0.000 0.902 125 R CA 0.077 56.144 56.100 -0.054 0.000 1.146 125 R CB 0.801 30.952 30.300 -0.247 0.000 1.652 125 R HN 0.312 nan 8.270 nan 0.000 0.555 126 A N -2.079 120.741 122.820 -0.000 0.000 2.592 126 A HA 0.324 4.644 4.320 0.000 0.000 0.298 126 A C 0.253 177.844 177.584 0.012 0.000 0.885 126 A CA -0.290 51.752 52.037 0.009 0.000 0.663 126 A CB -0.601 18.399 19.000 0.001 0.000 1.182 126 A HN 0.172 nan 8.150 nan 0.000 0.377 127 G N -0.150 108.659 108.800 0.016 0.000 2.777 127 G HA2 0.229 4.189 3.960 0.000 0.000 0.211 127 G HA3 0.229 4.189 3.960 0.000 0.000 0.211 127 G C 0.732 175.645 174.900 0.022 0.000 1.149 127 G CA 1.580 46.694 45.100 0.023 0.000 0.785 127 G HN 1.176 nan 8.290 nan 0.000 0.536 128 D N 0.937 121.343 120.400 0.011 0.000 2.137 128 D HA -0.069 4.571 4.640 0.000 0.000 0.202 128 D C 2.253 178.564 176.300 0.018 0.000 0.970 128 D CA 0.865 54.871 54.000 0.010 0.000 0.837 128 D CB -0.374 40.424 40.800 -0.002 0.000 0.981 128 D HN 0.323 nan 8.370 nan 0.000 0.475 129 L N 0.552 121.774 121.223 -0.000 0.000 1.961 129 L HA 0.236 4.576 4.340 0.000 0.000 0.209 129 L C 2.204 179.117 176.870 0.071 0.000 1.075 129 L CA 0.990 55.829 54.840 -0.002 0.000 0.749 129 L CB -1.637 40.346 42.059 -0.126 0.000 0.890 129 L HN 0.034 nan 8.230 nan 0.000 0.433 130 A N -0.029 122.835 122.820 0.074 0.000 2.159 130 A HA -0.156 4.164 4.320 0.000 0.000 0.291 130 A C 1.773 179.434 177.584 0.128 0.000 1.319 130 A CA 1.356 53.462 52.037 0.115 0.000 0.935 130 A CB -1.441 17.603 19.000 0.073 0.000 0.993 130 A HN 0.550 nan 8.150 nan 0.000 0.354 131 V N -0.776 119.245 119.914 0.178 0.000 2.949 131 V HA 0.089 4.209 4.120 0.000 0.000 0.245 131 V C 0.935 177.124 176.094 0.159 0.000 1.086 131 V CA 0.853 63.244 62.300 0.151 0.000 1.097 131 V CB -0.395 31.524 31.823 0.160 0.000 0.762 131 V HN 0.636 nan 8.190 nan 0.000 0.470 132 E N 0.825 121.186 120.200 0.268 0.000 0.773 132 E HA -0.183 4.167 4.350 0.000 0.000 0.322 132 E C 0.898 177.486 176.600 -0.020 0.000 0.646 132 E CA 0.662 57.127 56.400 0.109 0.000 1.177 132 E CB -0.001 29.741 29.700 0.071 0.000 0.624 132 E HN 0.538 nan 8.360 nan 0.000 0.334 133 V N 2.874 122.757 119.914 -0.052 0.000 2.320 133 V HA -0.125 3.995 4.120 0.000 0.000 0.219 133 V C 1.179 177.206 176.094 -0.111 0.000 1.055 133 V CA 1.368 63.635 62.300 -0.056 0.000 1.054 133 V CB -0.471 31.326 31.823 -0.043 0.000 0.671 133 V HN 0.720 nan 8.190 nan 0.000 0.474 134 S N 2.597 118.212 115.700 -0.142 0.000 2.632 134 S HA 0.328 4.798 4.470 0.000 0.000 0.267 134 S C -2.650 171.776 174.600 -0.290 0.000 1.276 134 S CA -1.213 56.896 58.200 -0.151 0.000 0.998 134 S CB 0.616 63.757 63.200 -0.099 0.000 0.953 134 S HN 0.431 nan 8.310 nan 0.000 0.547 135 P HA 0.246 nan 4.420 nan 0.000 0.265 135 P C 0.991 177.958 177.300 -0.555 0.000 1.222 135 P CA 0.984 63.769 63.100 -0.525 0.000 0.767 135 P CB 0.214 31.560 31.700 -0.589 0.000 0.801 136 G N 2.182 110.519 108.800 -0.772 0.000 2.254 136 G HA2 -0.207 3.753 3.960 0.000 0.000 0.225 136 G HA3 -0.207 3.753 3.960 0.000 0.000 0.225 136 G C -0.028 174.381 174.900 -0.819 0.000 1.003 136 G CA -0.160 44.541 45.100 -0.664 0.000 0.622 136 G HN 0.639 nan 8.290 nan 0.000 0.507 137 C N 1.059 119.874 119.300 -0.808 0.000 2.411 137 C HA 0.906 5.366 4.460 0.000 0.000 0.330 137 C C -0.518 174.072 174.990 -0.666 0.000 1.224 137 C CA -0.440 58.210 59.018 -0.613 0.000 1.770 137 C CB -0.031 27.562 27.740 -0.245 0.000 2.297 137 C HN 0.569 nan 8.230 nan 0.000 0.507 138 W N 1.615 122.910 121.300 -0.008 0.000 3.118 138 W HA 0.752 5.412 4.660 -0.000 0.000 0.328 138 W C -1.244 175.287 176.519 0.020 0.000 1.239 138 W CA -1.609 55.751 57.345 0.026 0.000 1.176 138 W CB -0.016 29.498 29.460 0.092 0.000 1.433 138 W HN 0.321 nan 8.180 nan 0.000 0.562 139 I N 3.819 124.554 120.570 0.276 0.000 2.437 139 I HA 0.194 4.364 4.170 0.000 0.000 0.279 139 I C -0.546 175.654 176.117 0.139 0.000 1.028 139 I CA -0.805 60.591 61.300 0.160 0.000 1.142 139 I CB 0.650 38.707 38.000 0.094 0.000 1.266 139 I HN 0.264 nan 8.210 nan 0.000 0.461 140 I N 4.852 125.499 120.570 0.129 0.000 2.797 140 I HA 0.298 4.468 4.170 0.000 0.000 0.310 140 I C -0.025 176.130 176.117 0.063 0.000 0.990 140 I CA -0.185 61.173 61.300 0.096 0.000 1.228 140 I CB 1.744 39.807 38.000 0.104 0.000 1.406 140 I HN 0.492 nan 8.210 nan 0.000 0.534 141 D N 3.896 124.323 120.400 0.046 0.000 2.412 141 D HA 0.053 4.693 4.640 0.000 0.000 0.224 141 D C 0.792 177.108 176.300 0.026 0.000 1.093 141 D CA -0.314 53.705 54.000 0.032 0.000 0.850 141 D CB 0.621 41.436 40.800 0.025 0.000 1.046 141 D HN 0.513 nan 8.370 nan 0.000 0.507 142 N N 3.628 122.342 118.700 0.024 0.000 2.635 142 N HA -0.160 4.580 4.740 0.000 0.000 0.191 142 N C 0.451 175.969 175.510 0.012 0.000 1.155 142 N CA 0.528 53.590 53.050 0.020 0.000 0.927 142 N CB -0.286 38.211 38.487 0.017 0.000 0.976 142 N HN 0.413 nan 8.380 nan 0.000 0.448 143 N N -0.257 118.450 118.700 0.011 0.000 2.376 143 N HA 0.088 4.828 4.740 0.000 0.000 0.177 143 N C 1.310 176.822 175.510 0.003 0.000 1.024 143 N CA 0.656 53.709 53.050 0.006 0.000 0.893 143 N CB 0.210 38.701 38.487 0.006 0.000 0.980 143 N HN 0.221 nan 8.380 nan 0.000 0.439 144 I N -1.509 119.064 120.570 0.005 0.000 3.039 144 I HA 0.134 4.304 4.170 0.000 0.000 0.270 144 I C 0.513 176.629 176.117 -0.002 0.000 1.150 144 I CA 0.417 61.717 61.300 -0.000 0.000 1.448 144 I CB -0.884 37.117 38.000 0.002 0.000 1.197 144 I HN -0.013 nan 8.210 nan 0.000 0.450 145 c N 5.239 123.843 118.600 0.008 0.000 2.185 145 c HA 0.292 4.862 4.570 0.000 0.000 0.357 145 c C 0.525 174.627 174.090 0.020 0.000 1.053 145 c CA -1.051 55.285 56.329 0.011 0.000 1.552 145 c CB -2.009 40.514 42.510 0.023 0.000 1.679 145 c HN 0.444 nan 8.230 nan 0.000 0.453 146 D N 2.251 122.657 120.400 0.009 0.000 2.352 146 D HA -0.072 4.568 4.640 0.000 0.000 0.238 146 D C 1.071 177.385 176.300 0.023 0.000 1.286 146 D CA -0.052 53.955 54.000 0.011 0.000 0.923 146 D CB 0.541 41.342 40.800 0.001 0.000 1.146 146 D HN 0.517 nan 8.370 nan 0.000 0.471 147 Q N 0.603 120.416 119.800 0.022 0.000 2.047 147 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 147 Q C 2.095 178.118 176.000 0.038 0.000 1.005 147 Q CA 2.736 58.557 55.803 0.032 0.000 0.866 147 Q CB -0.663 28.088 28.738 0.022 0.000 0.938 147 Q HN 0.537 nan 8.270 nan 0.000 0.414 148 S N -0.870 114.845 115.700 0.024 0.000 2.422 148 S HA -0.340 4.130 4.470 0.000 0.000 0.248 148 S C 2.046 176.673 174.600 0.044 0.000 1.069 148 S CA 1.971 60.185 58.200 0.024 0.000 1.214 148 S CB -1.056 62.142 63.200 -0.003 0.000 1.122 148 S HN 0.783 nan 8.310 nan 0.000 0.432 149 c N 1.074 119.690 118.600 0.026 0.000 2.422 149 c HA -0.008 4.562 4.570 0.000 0.000 0.279 149 c C 2.460 176.593 174.090 0.072 0.000 1.305 149 c CA 0.691 57.058 56.329 0.063 0.000 1.757 149 c CB -1.752 40.760 42.510 0.004 0.000 1.962 149 c HN 0.580 nan 8.230 nan 0.000 0.499 150 Q N 1.622 121.465 119.800 0.072 0.000 2.045 150 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 150 Q C 2.068 178.153 176.000 0.142 0.000 0.991 150 Q CA 2.298 58.199 55.803 0.163 0.000 0.851 150 Q CB -0.305 28.535 28.738 0.170 0.000 0.911 150 Q HN 0.734 nan 8.270 nan 0.000 0.418 151 N N 0.084 118.835 118.700 0.086 0.000 2.120 151 N HA -0.159 4.581 4.740 0.000 0.000 0.188 151 N C 1.315 176.795 175.510 -0.050 0.000 1.024 151 N CA 1.056 54.130 53.050 0.041 0.000 0.852 151 N CB -0.376 38.145 38.487 0.056 0.000 1.003 151 N HN 0.226 nan 8.380 nan 0.000 0.424 152 F N 1.624 121.475 119.950 -0.165 0.000 2.031 152 F HA -0.145 4.382 4.527 0.000 0.000 0.295 152 F C 1.837 177.351 175.800 -0.476 0.000 1.133 152 F CA 1.094 58.969 58.000 -0.207 0.000 1.188 152 F CB -0.411 38.506 39.000 -0.138 0.000 0.974 152 F HN -0.153 nan 8.300 nan 0.000 0.473 153 I N 0.423 120.614 120.570 -0.631 0.000 2.091 153 I HA -0.330 3.840 4.170 0.000 0.000 0.240 153 I C 1.919 177.067 176.117 -1.615 0.000 1.046 153 I CA 1.678 62.259 61.300 -1.198 0.000 1.306 153 I CB -1.873 35.245 38.000 -1.471 0.000 1.018 153 I HN 0.140 nan 8.210 nan 0.000 0.404 154 F N 0.426 119.898 119.950 -0.797 0.000 2.646 154 F HA 0.219 4.746 4.527 -0.000 0.000 0.180 154 F C 2.261 177.435 175.800 -1.044 0.000 1.185 154 F CA -0.377 57.124 58.000 -0.832 0.000 0.926 154 F CB -1.294 37.450 39.000 -0.427 0.000 1.668 154 F HN -0.207 nan 8.300 nan 0.000 0.658 155 K N 0.322 120.606 120.400 -0.194 0.000 2.495 155 K HA -0.326 3.994 4.320 0.000 0.000 0.209 155 K C -0.071 176.572 176.600 0.072 0.000 0.969 155 K CA 2.728 58.993 56.287 -0.037 0.000 0.901 155 K CB -1.215 31.306 32.500 0.035 0.000 1.111 155 K HN 0.513 nan 8.250 nan 0.000 0.506 156 F N -1.387 118.539 119.950 -0.040 0.000 2.858 156 F HA -0.141 4.386 4.527 0.000 0.000 0.362 156 F C 0.727 176.539 175.800 0.020 0.000 0.996 156 F CA 0.359 58.318 58.000 -0.070 0.000 1.299 156 F CB -2.521 36.423 39.000 -0.094 0.000 1.536 156 F HN 0.102 nan 8.300 nan 0.000 0.684 157 N N 1.076 119.883 118.700 0.179 0.000 2.463 157 N HA -0.013 4.727 4.740 0.000 0.000 0.181 157 N C 0.431 176.037 175.510 0.159 0.000 1.078 157 N CA 1.000 54.138 53.050 0.146 0.000 0.902 157 N CB 0.138 38.685 38.487 0.101 0.000 0.970 157 N HN 0.324 nan 8.380 nan 0.000 0.451 158 E N -0.135 120.213 120.200 0.247 0.000 2.320 158 E HA -0.195 4.155 4.350 0.000 0.000 0.234 158 E C -0.823 175.846 176.600 0.116 0.000 1.183 158 E CA 1.188 57.734 56.400 0.243 0.000 0.713 158 E CB -2.548 27.259 29.700 0.179 0.000 1.226 158 E HN 0.524 nan 8.360 nan 0.000 0.382 159 T N -3.271 111.334 114.554 0.085 0.000 3.335 159 T HA 0.603 4.953 4.350 0.000 0.000 0.321 159 T C -0.157 174.527 174.700 -0.026 0.000 0.960 159 T CA 0.446 62.555 62.100 0.015 0.000 1.034 159 T CB 1.708 70.593 68.868 0.028 0.000 1.040 159 T HN 1.284 nan 8.240 nan 0.000 0.454 160 A N 3.273 126.045 122.820 -0.080 0.000 2.919 160 A HA 0.086 4.406 4.320 0.000 0.000 0.280 160 A C -2.603 174.881 177.584 -0.166 0.000 1.379 160 A CA 0.023 52.002 52.037 -0.097 0.000 0.729 160 A CB -2.403 16.567 19.000 -0.049 0.000 1.084 160 A HN 0.729 nan 8.150 nan 0.000 0.420 161 P HA 0.651 nan 4.420 nan 0.000 0.328 161 P C 0.421 177.571 177.300 -0.251 0.000 1.399 161 P CA 0.768 63.607 63.100 -0.434 0.000 0.872 161 P CB 0.520 31.827 31.700 -0.655 0.000 2.162 162 V N -1.030 118.741 119.914 -0.239 0.000 5.386 162 V HA 0.199 4.319 4.120 0.000 0.000 0.273 162 V C -3.019 173.008 176.094 -0.112 0.000 1.015 162 V CA -0.858 61.358 62.300 -0.139 0.000 1.593 162 V CB -0.233 31.530 31.823 -0.101 0.000 0.289 162 V HN 0.406 nan 8.190 nan 0.000 0.445 163 P HA 0.471 nan 4.420 nan 0.000 0.293 163 P C 0.596 177.868 177.300 -0.046 0.000 1.313 163 P CA -0.028 63.031 63.100 -0.069 0.000 0.787 163 P CB 1.531 33.191 31.700 -0.067 0.000 0.910 164 T N 1.164 115.698 114.554 -0.033 0.000 3.427 164 T HA 0.271 4.621 4.350 0.000 0.000 0.256 164 T C 1.002 175.691 174.700 -0.019 0.000 1.172 164 T CA 0.947 63.033 62.100 -0.023 0.000 1.018 164 T CB -1.120 67.739 68.868 -0.016 0.000 0.981 164 T HN 0.581 nan 8.240 nan 0.000 0.555 165 I N 0.000 120.557 120.570 -0.022 0.000 2.984 165 I HA 0.000 4.170 4.170 0.000 0.000 0.288 165 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 165 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494