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 3ks2_1_D DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.584 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.000 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.766 119.805 120.570 0.001 0.000 4.519 19 I HA -0.414 3.757 4.170 0.001 0.000 0.056 19 I C 0.533 176.651 176.117 0.002 0.000 0.610 19 I CA 2.927 64.228 61.300 0.001 0.000 0.951 19 I CB -1.550 36.451 38.000 0.001 0.000 0.858 19 I HN 1.779 nan 8.210 nan 0.000 0.164 20 N N -0.398 118.303 118.700 0.002 0.000 4.875 20 N HA -0.258 4.483 4.740 0.001 0.000 0.299 20 N C 0.337 175.849 175.510 0.003 0.000 0.905 20 N CA 1.874 54.925 53.050 0.002 0.000 1.035 20 N CB -1.184 37.305 38.487 0.002 0.000 0.829 20 N HN 0.478 nan 8.380 nan 0.000 0.545 21 S N -1.070 114.632 115.700 0.004 0.000 2.931 21 S HA 0.611 5.082 4.470 0.001 0.000 0.251 21 S C 0.727 175.331 174.600 0.006 0.000 1.078 21 S CA 1.586 59.789 58.200 0.005 0.000 0.835 21 S CB -0.238 62.966 63.200 0.006 0.000 0.798 21 S HN 1.615 nan 8.310 nan 0.000 0.495 22 G N 0.951 109.754 108.800 0.005 0.000 2.331 22 G HA2 0.275 4.235 3.960 0.001 0.000 0.479 22 G HA3 0.275 4.235 3.960 0.001 0.000 0.479 22 G C -0.718 174.185 174.900 0.005 0.000 1.262 22 G CA -0.447 44.656 45.100 0.005 0.000 1.029 22 G HN 0.819 nan 8.290 nan 0.000 0.487 23 A N 0.904 123.727 122.820 0.005 0.000 2.666 23 A HA 0.715 5.036 4.320 0.001 0.000 0.301 23 A C 0.864 178.452 177.584 0.007 0.000 1.470 23 A CA 1.527 53.568 52.037 0.005 0.000 1.159 23 A CB -1.103 17.900 19.000 0.005 0.000 1.116 23 A HN 2.181 nan 8.150 nan 0.000 0.548 24 T N -1.085 113.473 114.554 0.007 0.000 2.681 24 T HA 0.742 5.093 4.350 0.001 0.000 0.296 24 T C -0.482 174.225 174.700 0.010 0.000 1.157 24 T CA -0.202 61.904 62.100 0.009 0.000 1.025 24 T CB 1.262 70.135 68.868 0.009 0.000 1.441 24 T HN 1.630 nan 8.240 nan 0.000 0.504 25 L N -1.948 119.282 121.223 0.013 0.000 4.963 25 L HA 0.257 4.598 4.340 0.001 0.000 0.271 25 L C -0.666 176.214 176.870 0.017 0.000 1.136 25 L CA -0.983 53.866 54.840 0.015 0.000 1.276 25 L CB -1.526 40.541 42.059 0.013 0.000 1.659 25 L HN 0.944 nan 8.230 nan 0.000 0.630 26 K N 2.130 122.542 120.400 0.019 0.000 4.868 26 K HA -0.140 4.181 4.320 0.001 0.000 0.324 26 K C 0.536 177.150 176.600 0.024 0.000 0.971 26 K CA 1.625 57.924 56.287 0.021 0.000 1.034 26 K CB -0.338 32.172 32.500 0.017 0.000 1.672 26 K HN 0.963 nan 8.250 nan 0.000 0.426 27 D N 0.803 121.222 120.400 0.031 0.000 2.278 27 D HA -0.033 4.607 4.640 0.001 0.000 0.240 27 D C 1.000 177.321 176.300 0.034 0.000 1.347 27 D CA 0.126 54.147 54.000 0.035 0.000 0.945 27 D CB 0.376 41.204 40.800 0.046 0.000 1.175 27 D HN 0.297 nan 8.370 nan 0.000 0.519 28 I N -1.610 118.981 120.570 0.035 0.000 5.698 28 I HA -0.249 3.922 4.170 0.001 0.000 0.126 28 I C 0.898 177.043 176.117 0.048 0.000 1.816 28 I CA -0.069 61.251 61.300 0.033 0.000 2.037 28 I CB -2.430 35.584 38.000 0.024 0.000 3.379 28 I HN 0.350 nan 8.210 nan 0.000 0.169 29 N N 1.351 120.095 118.700 0.073 0.000 2.364 29 N HA 0.067 4.808 4.740 0.001 0.000 0.183 29 N C 1.226 176.778 175.510 0.069 0.000 1.022 29 N CA 1.102 54.226 53.050 0.125 0.000 0.883 29 N CB 0.026 38.627 38.487 0.189 0.000 0.965 29 N HN 0.751 nan 8.380 nan 0.000 0.438 30 A N 1.142 123.971 122.820 0.015 0.000 2.591 30 A HA 0.032 4.353 4.320 0.001 0.000 0.244 30 A C 0.343 177.864 177.584 -0.104 0.000 1.031 30 A CA 0.400 52.396 52.037 -0.068 0.000 0.767 30 A CB -0.314 18.667 19.000 -0.032 0.000 0.942 30 A HN 0.226 nan 8.150 nan 0.000 0.514 31 I N 4.370 124.804 120.570 -0.226 0.000 2.354 31 I HA 0.259 4.430 4.170 0.001 0.000 0.292 31 I C -1.967 174.087 176.117 -0.106 0.000 0.989 31 I CA -2.040 59.164 61.300 -0.160 0.000 1.188 31 I CB 1.420 39.279 38.000 -0.236 0.000 1.342 31 I HN 0.461 nan 8.210 nan 0.000 0.457 32 P HA -0.007 nan 4.420 nan 0.000 0.267 32 P C -0.014 177.270 177.300 -0.027 0.000 1.195 32 P CA 0.035 63.117 63.100 -0.030 0.000 0.773 32 P CB 0.711 32.404 31.700 -0.012 0.000 0.837 33 D N 0.652 121.042 120.400 -0.018 0.000 2.117 33 D HA -0.152 4.489 4.640 0.001 0.000 0.198 33 D C 1.376 177.679 176.300 0.004 0.000 0.982 33 D CA 1.211 55.207 54.000 -0.006 0.000 0.828 33 D CB -0.469 40.328 40.800 -0.005 0.000 0.967 33 D HN 0.574 nan 8.370 nan 0.000 0.464 34 D N 0.160 120.560 120.400 0.000 0.000 2.309 34 D HA -0.186 4.455 4.640 0.001 0.000 0.212 34 D C 1.867 178.169 176.300 0.004 0.000 0.968 34 D CA 0.554 54.554 54.000 0.001 0.000 0.882 34 D CB -0.220 40.579 40.800 -0.001 0.000 0.918 34 D HN 0.279 nan 8.370 nan 0.000 0.503 35 M N -0.853 118.752 119.600 0.008 0.000 2.466 35 M HA 0.076 4.556 4.480 0.001 0.000 0.265 35 M C 2.093 178.411 176.300 0.030 0.000 1.122 35 M CA 0.132 55.444 55.300 0.019 0.000 1.157 35 M CB 0.114 32.726 32.600 0.021 0.000 1.352 35 M HN -0.094 nan 8.290 nan 0.000 0.464 36 M N 1.187 120.804 119.600 0.028 0.000 2.149 36 M HA -0.219 4.262 4.480 0.001 0.000 0.261 36 M C 1.051 177.399 176.300 0.081 0.000 1.064 36 M CA 1.982 57.313 55.300 0.053 0.000 1.102 36 M CB -0.332 32.296 32.600 0.047 0.000 1.369 36 M HN 0.213 nan 8.290 nan 0.000 0.408 37 D N -0.006 120.434 120.400 0.068 0.000 2.117 37 D HA -0.139 4.502 4.640 0.001 0.000 0.198 37 D C 1.618 177.938 176.300 0.032 0.000 0.982 37 D CA 1.294 55.343 54.000 0.082 0.000 0.828 37 D CB -0.510 40.315 40.800 0.042 0.000 0.967 37 D HN 0.367 nan 8.370 nan 0.000 0.464 38 D N 0.331 120.711 120.400 -0.032 0.000 2.178 38 D HA -0.082 4.559 4.640 0.001 0.000 0.201 38 D C 2.229 178.412 176.300 -0.195 0.000 0.980 38 D CA 0.334 54.242 54.000 -0.153 0.000 0.842 38 D CB -0.137 40.615 40.800 -0.081 0.000 0.948 38 D HN 0.289 nan 8.370 nan 0.000 0.472 39 I N -0.131 120.409 120.570 -0.050 0.000 2.252 39 I HA -0.285 3.885 4.170 0.001 0.000 0.245 39 I C 2.267 178.250 176.117 -0.223 0.000 1.102 39 I CA 0.790 62.019 61.300 -0.119 0.000 1.385 39 I CB -0.303 37.670 38.000 -0.045 0.000 1.064 39 I HN 0.000 nan 8.210 nan 0.000 0.414 40 Y N 1.930 122.105 120.300 -0.209 0.000 2.128 40 Y HA -0.299 4.251 4.550 0.001 0.000 0.284 40 Y C 2.843 178.614 175.900 -0.215 0.000 1.154 40 Y CA 1.667 59.663 58.100 -0.173 0.000 1.149 40 Y CB -0.512 37.974 38.460 0.044 0.000 0.976 40 Y HN 0.049 nan 8.280 nan 0.000 0.505 41 S N -0.427 115.128 115.700 -0.242 0.000 2.365 41 S HA -0.272 4.199 4.470 0.001 0.000 0.225 41 S C 1.813 176.187 174.600 -0.377 0.000 1.039 41 S CA 1.924 59.923 58.200 -0.334 0.000 1.033 41 S CB -0.838 62.135 63.200 -0.378 0.000 0.887 41 S HN 0.653 nan 8.310 nan 0.000 0.447 42 Y N 1.446 121.480 120.300 -0.443 0.000 2.224 42 Y HA -0.114 4.437 4.550 0.001 0.000 0.289 42 Y C 2.667 178.145 175.900 -0.704 0.000 1.146 42 Y CA 0.597 58.296 58.100 -0.668 0.000 1.182 42 Y CB -0.536 37.151 38.460 -1.287 0.000 0.983 42 Y HN 0.281 nan 8.280 nan 0.000 0.524 43 A N -0.398 122.058 122.820 -0.607 0.000 1.902 43 A HA -0.242 4.079 4.320 0.001 0.000 0.217 43 A C 1.931 179.421 177.584 -0.156 0.000 1.181 43 A CA 1.630 53.327 52.037 -0.567 0.000 0.623 43 A CB -1.169 17.090 19.000 -1.235 0.000 0.818 43 A HN 0.504 nan 8.150 nan 0.000 0.443 44 Y N 0.705 120.823 120.300 -0.303 0.000 2.114 44 Y HA -0.173 4.378 4.550 0.001 0.000 0.284 44 Y C 2.202 178.194 175.900 0.154 0.000 1.143 44 Y CA 1.563 59.645 58.100 -0.031 0.000 1.135 44 Y CB -0.591 37.745 38.460 -0.207 0.000 0.980 44 Y HN 0.358 nan 8.280 nan 0.000 0.499 45 D N -0.666 119.871 120.400 0.228 0.000 2.133 45 D HA -0.230 4.411 4.640 0.001 0.000 0.195 45 D C 2.212 178.744 176.300 0.388 0.000 0.997 45 D CA 1.612 55.773 54.000 0.268 0.000 0.840 45 D CB -0.637 40.364 40.800 0.333 0.000 0.947 45 D HN 0.385 nan 8.370 nan 0.000 0.452 46 F N -1.089 118.944 119.950 0.137 0.000 2.407 46 F HA -0.084 4.443 4.527 0.001 0.000 0.299 46 F C 2.171 178.076 175.800 0.175 0.000 1.097 46 F CA 0.032 58.127 58.000 0.158 0.000 1.422 46 F CB -0.087 39.053 39.000 0.232 0.000 1.067 46 F HN 0.023 nan 8.300 nan 0.000 0.539 47 Y N 1.369 121.828 120.300 0.264 0.000 2.109 47 Y HA -0.259 4.291 4.550 0.001 0.000 0.281 47 Y C 2.368 178.294 175.900 0.043 0.000 1.113 47 Y CA 1.401 59.599 58.100 0.164 0.000 1.098 47 Y CB -0.401 38.179 38.460 0.201 0.000 0.996 47 Y HN -0.126 nan 8.280 nan 0.000 0.485 48 N N 0.970 119.596 118.700 -0.124 0.000 2.021 48 N HA -0.229 4.511 4.740 0.001 0.000 0.198 48 N C 1.264 176.680 175.510 -0.155 0.000 1.041 48 N CA 1.974 54.882 53.050 -0.238 0.000 0.862 48 N CB -0.615 37.763 38.487 -0.182 0.000 1.048 48 N HN 0.330 nan 8.380 nan 0.000 0.427 49 K N 0.453 120.812 120.400 -0.068 0.000 2.665 49 K HA 0.055 4.376 4.320 0.001 0.000 0.196 49 K C 1.057 177.607 176.600 -0.083 0.000 1.021 49 K CA 0.445 56.688 56.287 -0.073 0.000 1.066 49 K CB -0.441 32.013 32.500 -0.076 0.000 0.849 49 K HN 0.404 nan 8.250 nan 0.000 0.500 50 G N 1.299 110.044 108.800 -0.092 0.000 2.257 50 G HA2 -0.371 3.589 3.960 0.001 0.000 0.267 50 G HA3 -0.371 3.589 3.960 0.001 0.000 0.267 50 G C 0.150 175.032 174.900 -0.030 0.000 0.984 50 G CA 0.066 45.119 45.100 -0.080 0.000 0.626 50 G HN 0.399 nan 8.290 nan 0.000 0.540 51 R N 0.795 121.286 120.500 -0.016 0.000 2.612 51 R HA 0.340 4.681 4.340 0.001 0.000 0.273 51 R C 1.438 177.805 176.300 0.112 0.000 1.376 51 R CA -0.627 55.475 56.100 0.003 0.000 1.171 51 R CB 0.055 30.292 30.300 -0.105 0.000 1.151 51 R HN 0.214 nan 8.270 nan 0.000 0.560 52 I N 1.734 122.362 120.570 0.096 0.000 2.162 52 I HA -0.220 3.950 4.170 0.001 0.000 0.238 52 I C 1.799 177.986 176.117 0.118 0.000 1.076 52 I CA 1.559 62.946 61.300 0.145 0.000 1.353 52 I CB -0.579 37.481 38.000 0.100 0.000 1.063 52 I HN 0.519 nan 8.210 nan 0.000 0.408 53 E N 0.574 120.807 120.200 0.056 0.000 2.209 53 E HA -0.237 4.114 4.350 0.001 0.000 0.196 53 E C 1.927 178.535 176.600 0.013 0.000 0.993 53 E CA 1.198 57.608 56.400 0.017 0.000 0.819 53 E CB -0.100 29.598 29.700 -0.003 0.000 0.745 53 E HN 0.588 nan 8.360 nan 0.000 0.477 54 E N 0.568 120.806 120.200 0.064 0.000 2.152 54 E HA -0.103 4.248 4.350 0.001 0.000 0.192 54 E C 1.998 178.623 176.600 0.040 0.000 0.983 54 E CA 0.859 57.300 56.400 0.067 0.000 0.818 54 E CB -0.039 29.812 29.700 0.252 0.000 0.758 54 E HN 0.231 nan 8.360 nan 0.000 0.467 55 A N 1.522 124.476 122.820 0.223 0.000 2.016 55 A HA -0.160 4.160 4.320 0.001 0.000 0.217 55 A C 2.032 179.726 177.584 0.183 0.000 1.162 55 A CA 0.967 53.153 52.037 0.248 0.000 0.662 55 A CB -0.301 18.954 19.000 0.425 0.000 0.812 55 A HN 0.252 nan 8.150 nan 0.000 0.450 56 E N 0.172 120.443 120.200 0.118 0.000 2.265 56 E HA -0.120 4.231 4.350 0.001 0.000 0.196 56 E C 1.517 178.133 176.600 0.027 0.000 0.996 56 E CA 1.350 57.784 56.400 0.057 0.000 0.832 56 E CB -0.077 29.579 29.700 -0.074 0.000 0.756 56 E HN 0.360 nan 8.360 nan 0.000 0.491 57 V N 0.357 120.223 119.914 -0.081 0.000 2.256 57 V HA -0.188 3.933 4.120 0.001 0.000 0.240 57 V C 1.961 178.008 176.094 -0.077 0.000 1.036 57 V CA 1.536 63.752 62.300 -0.139 0.000 1.008 57 V CB -0.759 30.872 31.823 -0.320 0.000 0.648 57 V HN 0.251 nan 8.190 nan 0.000 0.453 58 F N 0.023 119.889 119.950 -0.140 0.000 2.141 58 F HA -0.216 4.311 4.527 0.001 0.000 0.300 58 F C 2.140 177.855 175.800 -0.143 0.000 1.079 58 F CA 1.628 59.485 58.000 -0.238 0.000 1.264 58 F CB -1.136 37.590 39.000 -0.458 0.000 1.011 58 F HN 0.081 nan 8.300 nan 0.000 0.487 59 F N -0.638 119.423 119.950 0.186 0.000 2.098 59 F HA -0.081 4.447 4.527 0.002 0.000 0.294 59 F C 2.628 178.488 175.800 0.100 0.000 1.107 59 F CA 1.047 59.116 58.000 0.115 0.000 1.234 59 F CB -0.546 38.489 39.000 0.059 0.000 1.002 59 F HN -0.283 nan 8.300 nan 0.000 0.472 60 R N -0.136 120.526 120.500 0.269 0.000 2.211 60 R HA -0.236 4.105 4.340 0.001 0.000 0.240 60 R C 2.135 178.533 176.300 0.164 0.000 1.144 60 R CA 1.445 57.659 56.100 0.190 0.000 0.992 60 R CB -0.521 29.859 30.300 0.133 0.000 0.869 60 R HN 0.343 nan 8.270 nan 0.000 0.462 61 F N 0.613 120.584 119.950 0.035 0.000 2.118 61 F HA -0.079 4.449 4.527 0.001 0.000 0.293 61 F C 1.841 177.648 175.800 0.011 0.000 1.102 61 F CA 1.182 59.181 58.000 -0.001 0.000 1.247 61 F CB -0.246 38.774 39.000 0.033 0.000 1.017 61 F HN -0.081 nan 8.300 nan 0.000 0.475 62 L N -0.455 120.860 121.223 0.155 0.000 2.079 62 L HA -0.310 4.031 4.340 0.001 0.000 0.210 62 L C 2.539 179.363 176.870 -0.077 0.000 1.081 62 L CA 1.327 56.086 54.840 -0.136 0.000 0.752 62 L CB -0.926 40.815 42.059 -0.531 0.000 0.896 62 L HN 0.324 nan 8.230 nan 0.000 0.433 63 C N -0.476 118.857 119.300 0.056 0.000 2.457 63 C HA -0.089 4.372 4.460 0.001 0.000 0.278 63 C C 2.698 177.772 174.990 0.141 0.000 1.309 63 C CA 0.123 59.228 59.018 0.145 0.000 1.735 63 C CB -0.599 27.249 27.740 0.181 0.000 1.992 63 C HN 0.432 nan 8.230 nan 0.000 0.493 64 I N -0.418 120.137 120.570 -0.026 0.000 2.208 64 I HA -0.239 3.932 4.170 0.001 0.000 0.245 64 I C 2.375 178.354 176.117 -0.230 0.000 1.097 64 I CA 1.849 63.041 61.300 -0.180 0.000 1.363 64 I CB -0.401 37.389 38.000 -0.351 0.000 1.051 64 I HN 0.318 nan 8.210 nan 0.000 0.413 65 Y N 0.497 120.676 120.300 -0.202 0.000 2.144 65 Y HA -0.133 4.418 4.550 0.001 0.000 0.272 65 Y C 1.429 177.327 175.900 -0.003 0.000 1.092 65 Y CA 0.989 59.003 58.100 -0.144 0.000 1.080 65 Y CB -0.445 37.886 38.460 -0.214 0.000 1.003 65 Y HN 0.010 nan 8.280 nan 0.000 0.477 66 D N -0.251 120.307 120.400 0.264 0.000 2.518 66 D HA 0.031 4.672 4.640 0.001 0.000 0.230 66 D C 0.367 176.809 176.300 0.237 0.000 1.138 66 D CA -0.251 53.908 54.000 0.264 0.000 0.964 66 D CB -0.484 40.512 40.800 0.326 0.000 1.011 66 D HN 0.129 nan 8.370 nan 0.000 0.517 67 F N 2.161 122.060 119.950 -0.086 0.000 2.502 67 F HA 0.022 4.550 4.527 0.001 0.000 0.298 67 F C 0.422 176.031 175.800 -0.319 0.000 1.111 67 F CA 0.708 58.561 58.000 -0.245 0.000 1.445 67 F CB 0.085 38.809 39.000 -0.460 0.000 1.081 67 F HN 0.300 nan 8.300 nan 0.000 0.558 68 Y N -0.235 120.145 120.300 0.133 0.000 2.645 68 Y HA 0.175 4.726 4.550 0.001 0.000 0.307 68 Y C 0.391 176.241 175.900 -0.083 0.000 1.151 68 Y CA -0.630 57.485 58.100 0.026 0.000 1.291 68 Y CB -0.635 37.874 38.460 0.081 0.000 1.135 68 Y HN -0.100 nan 8.280 nan 0.000 0.523 69 N N 0.641 119.294 118.700 -0.078 0.000 2.457 69 N HA 0.095 4.836 4.740 0.001 0.000 0.250 69 N C 0.929 176.288 175.510 -0.251 0.000 0.982 69 N CA 0.101 53.008 53.050 -0.239 0.000 0.941 69 N CB 1.512 39.660 38.487 -0.566 0.000 1.120 69 N HN 0.071 nan 8.380 nan 0.000 0.505 70 V N 3.017 122.817 119.914 -0.190 0.000 2.282 70 V HA -0.248 3.873 4.120 0.001 0.000 0.249 70 V C 1.662 177.672 176.094 -0.140 0.000 1.057 70 V CA 1.638 63.861 62.300 -0.130 0.000 1.032 70 V CB -0.324 31.457 31.823 -0.070 0.000 0.645 70 V HN 0.616 nan 8.190 nan 0.000 0.447 71 D N -0.901 119.356 120.400 -0.239 0.000 2.123 71 D HA -0.177 4.463 4.640 0.001 0.000 0.196 71 D C 2.126 178.423 176.300 -0.004 0.000 0.992 71 D CA 1.739 55.624 54.000 -0.192 0.000 0.833 71 D CB -0.240 40.295 40.800 -0.441 0.000 0.954 71 D HN 0.644 nan 8.370 nan 0.000 0.455 72 Y N 0.423 120.683 120.300 -0.066 0.000 2.220 72 Y HA -0.096 4.455 4.550 0.001 0.000 0.291 72 Y C 2.583 178.432 175.900 -0.085 0.000 1.129 72 Y CA -0.181 57.948 58.100 0.049 0.000 1.161 72 Y CB 0.055 38.539 38.460 0.041 0.000 0.997 72 Y HN -0.075 nan 8.280 nan 0.000 0.522 73 I N -0.287 120.250 120.570 -0.055 0.000 2.226 73 I HA -0.291 3.880 4.170 0.001 0.000 0.245 73 I C 2.223 178.228 176.117 -0.186 0.000 1.100 73 I CA 1.398 62.582 61.300 -0.193 0.000 1.374 73 I CB -0.798 37.034 38.000 -0.280 0.000 1.057 73 I HN 0.370 nan 8.210 nan 0.000 0.413 74 M N 0.671 120.204 119.600 -0.112 0.000 2.117 74 M HA -0.119 4.362 4.480 0.001 0.000 0.262 74 M C 2.422 178.580 176.300 -0.237 0.000 1.065 74 M CA 1.782 57.039 55.300 -0.071 0.000 1.114 74 M CB -1.821 30.817 32.600 0.063 0.000 1.361 74 M HN 0.281 nan 8.290 nan 0.000 0.408 75 G N 0.566 109.142 108.800 -0.372 0.000 2.545 75 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 75 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 75 G C 1.492 175.735 174.900 -1.095 0.000 1.218 75 G CA 0.882 45.349 45.100 -1.054 0.000 0.787 75 G HN 0.373 nan 8.290 nan 0.000 0.571 76 L N 1.594 122.383 121.223 -0.723 0.000 2.042 76 L HA 0.033 4.373 4.340 0.001 0.000 0.210 76 L C 3.108 179.860 176.870 -0.195 0.000 1.076 76 L CA 2.222 56.867 54.840 -0.325 0.000 0.749 76 L CB -1.018 41.032 42.059 -0.015 0.000 0.893 76 L HN 0.287 nan 8.230 nan 0.000 0.432 77 A N -0.772 121.887 122.820 -0.269 0.000 1.902 77 A HA -0.083 4.238 4.320 0.001 0.000 0.217 77 A C 2.429 179.843 177.584 -0.283 0.000 1.181 77 A CA 1.693 53.507 52.037 -0.371 0.000 0.623 77 A CB -1.080 17.322 19.000 -0.997 0.000 0.818 77 A HN 0.545 nan 8.150 nan 0.000 0.443 78 A N -0.396 122.262 122.820 -0.271 0.000 2.024 78 A HA -0.057 4.263 4.320 0.001 0.000 0.220 78 A C 2.062 179.600 177.584 -0.077 0.000 1.164 78 A CA 1.509 53.475 52.037 -0.118 0.000 0.643 78 A CB -0.499 18.379 19.000 -0.203 0.000 0.806 78 A HN 0.529 nan 8.150 nan 0.000 0.451 79 I N -2.578 117.879 120.570 -0.188 0.000 2.400 79 I HA -0.155 4.015 4.170 0.001 0.000 0.248 79 I C 2.099 178.133 176.117 -0.139 0.000 1.109 79 I CA 0.909 62.128 61.300 -0.136 0.000 1.425 79 I CB -0.331 37.544 38.000 -0.209 0.000 1.094 79 I HN 0.380 nan 8.210 nan 0.000 0.425 80 Y N 0.839 121.085 120.300 -0.090 0.000 2.403 80 Y HA -0.266 4.285 4.550 0.002 0.000 0.291 80 Y C 2.726 178.542 175.900 -0.140 0.000 1.143 80 Y CA 1.207 59.243 58.100 -0.106 0.000 1.257 80 Y CB -0.166 38.226 38.460 -0.114 0.000 0.984 80 Y HN 0.260 nan 8.280 nan 0.000 0.550 81 Q N 0.267 120.111 119.800 0.073 0.000 2.096 81 Q HA -0.112 4.229 4.340 0.001 0.000 0.197 81 Q C 2.063 178.091 176.000 0.046 0.000 0.964 81 Q CA 1.123 56.988 55.803 0.103 0.000 0.838 81 Q CB -0.024 28.880 28.738 0.277 0.000 0.906 81 Q HN 0.536 nan 8.270 nan 0.000 0.444 82 I N 0.622 121.237 120.570 0.074 0.000 2.252 82 I HA -0.242 3.929 4.170 0.001 0.000 0.245 82 I C 1.829 177.939 176.117 -0.012 0.000 1.102 82 I CA 1.116 62.462 61.300 0.078 0.000 1.385 82 I CB -0.226 37.849 38.000 0.126 0.000 1.064 82 I HN 0.064 nan 8.210 nan 0.000 0.414 83 K N 1.027 121.392 120.400 -0.059 0.000 2.555 83 K HA -0.054 4.267 4.320 0.001 0.000 0.193 83 K C 0.038 176.529 176.600 -0.181 0.000 1.032 83 K CA 0.376 56.613 56.287 -0.084 0.000 1.004 83 K CB -0.024 32.432 32.500 -0.073 0.000 0.804 83 K HN 0.280 nan 8.250 nan 0.000 0.496 84 E N 0.009 119.975 120.200 -0.389 0.000 2.868 84 E HA -0.237 4.114 4.350 0.001 0.000 0.278 84 E C -0.805 175.280 176.600 -0.859 0.000 1.009 84 E CA 0.472 56.350 56.400 -0.870 0.000 0.856 84 E CB -1.377 28.137 29.700 -0.311 0.000 1.428 84 E HN 0.461 nan 8.360 nan 0.000 0.423 85 Q N -0.324 119.157 119.800 -0.532 0.000 3.008 85 Q HA 0.246 4.587 4.340 0.001 0.000 0.307 85 Q C 0.596 176.487 176.000 -0.182 0.000 1.273 85 Q CA -0.340 55.321 55.803 -0.236 0.000 1.091 85 Q CB -0.026 28.712 28.738 0.001 0.000 1.393 85 Q HN 0.255 nan 8.270 nan 0.000 0.521 86 F N 0.185 120.177 119.950 0.070 0.000 2.171 86 F HA -0.254 4.274 4.527 0.001 0.000 0.300 86 F C 2.477 178.299 175.800 0.037 0.000 1.090 86 F CA 0.818 58.858 58.000 0.067 0.000 1.293 86 F CB 0.149 39.188 39.000 0.064 0.000 1.013 86 F HN 0.383 nan 8.300 nan 0.000 0.486 87 Q N 0.989 120.893 119.800 0.173 0.000 2.061 87 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 87 Q C 2.030 178.035 176.000 0.008 0.000 0.984 87 Q CA 1.904 57.757 55.803 0.084 0.000 0.846 87 Q CB -0.464 28.303 28.738 0.049 0.000 0.902 87 Q HN 0.479 nan 8.270 nan 0.000 0.421 88 Q N -0.777 118.976 119.800 -0.078 0.000 2.079 88 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 88 Q C 2.062 177.930 176.000 -0.221 0.000 0.974 88 Q CA 1.300 56.961 55.803 -0.236 0.000 0.840 88 Q CB -0.293 28.131 28.738 -0.523 0.000 0.898 88 Q HN 0.489 nan 8.270 nan 0.000 0.430 89 A N 1.345 124.105 122.820 -0.100 0.000 1.933 89 A HA -0.113 4.208 4.320 0.001 0.000 0.218 89 A C 2.319 179.886 177.584 -0.029 0.000 1.175 89 A CA 1.599 53.597 52.037 -0.065 0.000 0.628 89 A CB -0.663 18.399 19.000 0.104 0.000 0.814 89 A HN 0.392 nan 8.150 nan 0.000 0.444 90 A N 0.163 123.062 122.820 0.132 0.000 1.898 90 A HA -0.145 4.176 4.320 0.001 0.000 0.216 90 A C 1.696 179.355 177.584 0.125 0.000 1.181 90 A CA 1.687 53.849 52.037 0.208 0.000 0.620 90 A CB -0.483 18.608 19.000 0.152 0.000 0.819 90 A HN 0.480 nan 8.150 nan 0.000 0.442 91 D N 0.035 120.459 120.400 0.040 0.000 2.178 91 D HA -0.089 4.552 4.640 0.001 0.000 0.202 91 D C 1.889 178.209 176.300 0.033 0.000 0.974 91 D CA 0.771 54.790 54.000 0.032 0.000 0.841 91 D CB -0.250 40.547 40.800 -0.005 0.000 0.953 91 D HN 0.444 nan 8.370 nan 0.000 0.478 92 L N -0.290 120.911 121.223 -0.038 0.000 2.072 92 L HA -0.164 4.176 4.340 0.001 0.000 0.205 92 L C 2.356 179.200 176.870 -0.044 0.000 1.079 92 L CA 0.793 55.585 54.840 -0.080 0.000 0.752 92 L CB -0.275 41.664 42.059 -0.200 0.000 0.906 92 L HN -0.010 nan 8.230 nan 0.000 0.436 93 Y N -0.086 120.239 120.300 0.042 0.000 2.224 93 Y HA -0.248 4.303 4.550 0.001 0.000 0.289 93 Y C 2.593 178.547 175.900 0.091 0.000 1.146 93 Y CA 0.824 58.960 58.100 0.061 0.000 1.182 93 Y CB -0.966 37.531 38.460 0.062 0.000 0.983 93 Y HN 0.160 nan 8.280 nan 0.000 0.524 94 A N -0.384 122.578 122.820 0.237 0.000 1.892 94 A HA -0.210 4.111 4.320 0.001 0.000 0.218 94 A C 2.461 180.156 177.584 0.185 0.000 1.188 94 A CA 2.418 54.575 52.037 0.201 0.000 0.631 94 A CB -1.242 17.839 19.000 0.136 0.000 0.822 94 A HN 0.249 nan 8.150 nan 0.000 0.447 95 V N -0.454 119.541 119.914 0.136 0.000 2.379 95 V HA -0.159 3.962 4.120 0.001 0.000 0.245 95 V C 3.010 179.151 176.094 0.078 0.000 1.044 95 V CA 1.691 64.055 62.300 0.107 0.000 1.036 95 V CB -1.179 30.715 31.823 0.119 0.000 0.664 95 V HN 0.624 nan 8.190 nan 0.000 0.453 96 A N -0.808 122.066 122.820 0.090 0.000 2.024 96 A HA -0.237 4.084 4.320 0.001 0.000 0.220 96 A C 2.126 179.800 177.584 0.150 0.000 1.164 96 A CA 2.042 54.134 52.037 0.091 0.000 0.643 96 A CB -0.625 18.461 19.000 0.142 0.000 0.806 96 A HN 0.614 nan 8.150 nan 0.000 0.451 97 F N -0.081 119.874 119.950 0.008 0.000 2.317 97 F HA 0.216 4.744 4.527 0.001 0.000 0.293 97 F C 2.437 178.192 175.800 -0.076 0.000 1.085 97 F CA 0.819 58.782 58.000 -0.060 0.000 1.390 97 F CB -0.034 38.917 39.000 -0.081 0.000 1.077 97 F HN 0.248 nan 8.300 nan 0.000 0.517 98 A N 1.187 123.869 122.820 -0.230 0.000 1.908 98 A HA -0.172 4.148 4.320 0.001 0.000 0.218 98 A C 2.010 179.464 177.584 -0.217 0.000 1.181 98 A CA 1.829 53.691 52.037 -0.291 0.000 0.627 98 A CB -1.265 17.674 19.000 -0.102 0.000 0.818 98 A HN 0.510 nan 8.150 nan 0.000 0.445 99 L N -0.245 120.916 121.223 -0.102 0.000 2.551 99 L HA 0.069 4.410 4.340 0.001 0.000 0.228 99 L C 1.486 178.295 176.870 -0.103 0.000 1.153 99 L CA 0.043 54.839 54.840 -0.072 0.000 0.851 99 L CB -0.592 41.460 42.059 -0.011 0.000 0.959 99 L HN 0.395 nan 8.230 nan 0.000 0.451 100 G N 1.752 110.459 108.800 -0.155 0.000 2.444 100 G HA2 0.132 4.093 3.960 0.001 0.000 0.303 100 G HA3 0.132 4.093 3.960 0.001 0.000 0.303 100 G C 0.442 175.232 174.900 -0.183 0.000 1.032 100 G CA -0.528 44.505 45.100 -0.113 0.000 1.137 100 G HN 0.356 nan 8.290 nan 0.000 0.430 101 K N 2.616 122.961 120.400 -0.092 0.000 2.307 101 K HA -0.008 4.313 4.320 0.001 0.000 0.219 101 K C -0.039 176.548 176.600 -0.022 0.000 1.220 101 K CA -0.453 55.792 56.287 -0.071 0.000 1.208 101 K CB -0.368 32.110 32.500 -0.036 0.000 1.270 101 K HN 0.329 nan 8.250 nan 0.000 0.225 102 N N 1.481 120.148 118.700 -0.054 0.000 2.740 102 N HA -0.162 4.579 4.740 0.001 0.000 0.248 102 N C -1.289 174.311 175.510 0.151 0.000 1.062 102 N CA 1.285 54.383 53.050 0.079 0.000 0.704 102 N CB -0.907 37.684 38.487 0.173 0.000 0.968 102 N HN 0.748 nan 8.380 nan 0.000 0.547 103 D N -0.491 119.969 120.400 0.099 0.000 2.280 103 D HA 0.238 4.879 4.640 0.001 0.000 0.236 103 D C 0.338 176.675 176.300 0.062 0.000 1.082 103 D CA -0.305 53.775 54.000 0.134 0.000 0.834 103 D CB 0.297 41.163 40.800 0.110 0.000 1.100 103 D HN 0.203 nan 8.370 nan 0.000 0.486 104 Y N 1.805 122.149 120.300 0.074 0.000 2.457 104 Y HA 0.036 4.587 4.550 0.001 0.000 0.263 104 Y C 2.283 178.110 175.900 -0.121 0.000 1.164 104 Y CA 0.066 58.104 58.100 -0.103 0.000 1.274 104 Y CB 0.567 38.978 38.460 -0.083 0.000 1.097 104 Y HN 0.364 nan 8.280 nan 0.000 0.523 105 T N 1.250 115.838 114.554 0.057 0.000 2.635 105 T HA -0.174 4.176 4.350 0.001 0.000 0.267 105 T C -0.516 174.171 174.700 -0.022 0.000 1.040 105 T CA 1.773 63.888 62.100 0.024 0.000 1.156 105 T CB -1.205 67.726 68.868 0.106 0.000 0.863 105 T HN 0.183 nan 8.240 nan 0.000 0.430 106 P HA -0.022 nan 4.420 nan 0.000 0.217 106 P C 1.547 178.698 177.300 -0.248 0.000 1.148 106 P CA 0.611 63.695 63.100 -0.026 0.000 0.828 106 P CB -0.196 31.605 31.700 0.168 0.000 0.783 107 V N -1.324 118.390 119.914 -0.333 0.000 2.453 107 V HA -0.187 3.934 4.120 0.001 0.000 0.247 107 V C 2.116 178.024 176.094 -0.310 0.000 1.048 107 V CA 1.300 63.374 62.300 -0.376 0.000 1.049 107 V CB -1.225 30.325 31.823 -0.455 0.000 0.672 107 V HN 0.035 nan 8.190 nan 0.000 0.457 108 F N 0.788 120.512 119.950 -0.377 0.000 2.069 108 F HA -0.255 4.273 4.527 0.001 0.000 0.298 108 F C 2.633 178.137 175.800 -0.493 0.000 1.113 108 F CA 2.150 59.912 58.000 -0.397 0.000 1.214 108 F CB -0.330 38.444 39.000 -0.375 0.000 0.978 108 F HN 0.259 nan 8.300 nan 0.000 0.474 109 H N -0.498 118.251 119.070 -0.534 0.000 2.389 109 H HA -0.093 4.464 4.556 0.001 0.000 0.299 109 H C 2.194 177.157 175.328 -0.609 0.000 1.081 109 H CA 1.828 57.451 56.048 -0.710 0.000 1.345 109 H CB -1.151 28.039 29.762 -0.953 0.000 1.393 109 H HN 0.281 nan 8.280 nan 0.000 0.520 110 T N 0.069 114.357 114.554 -0.443 0.000 2.897 110 T HA -0.107 4.244 4.350 0.001 0.000 0.271 110 T C 2.261 176.753 174.700 -0.346 0.000 1.084 110 T CA 0.959 62.924 62.100 -0.224 0.000 1.123 110 T CB -0.466 68.318 68.868 -0.141 0.000 0.865 110 T HN 0.539 nan 8.240 nan 0.000 0.496 111 G N 0.949 109.369 108.800 -0.633 0.000 2.404 111 G HA2 -0.175 3.786 3.960 0.001 0.000 0.214 111 G HA3 -0.175 3.786 3.960 0.001 0.000 0.214 111 G C 1.471 176.021 174.900 -0.583 0.000 1.189 111 G CA 0.387 44.891 45.100 -0.994 0.000 0.789 111 G HN 0.431 nan 8.290 nan 0.000 0.533 112 Q N -0.600 118.898 119.800 -0.503 0.000 2.096 112 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 112 Q C 2.782 178.681 176.000 -0.168 0.000 0.982 112 Q CA 1.646 57.306 55.803 -0.238 0.000 0.850 112 Q CB -0.339 28.260 28.738 -0.231 0.000 0.901 112 Q HN 0.533 nan 8.270 nan 0.000 0.422 113 C N 0.380 119.602 119.300 -0.130 0.000 2.442 113 C HA -0.122 4.339 4.460 0.001 0.000 0.279 113 C C 2.497 177.399 174.990 -0.147 0.000 1.237 113 C CA 0.445 59.417 59.018 -0.076 0.000 1.722 113 C CB -0.822 27.003 27.740 0.141 0.000 2.056 113 C HN 0.536 nan 8.230 nan 0.000 0.469 114 Q N 0.165 119.894 119.800 -0.118 0.000 2.308 114 Q HA -0.149 4.192 4.340 0.001 0.000 0.209 114 Q C 2.019 177.962 176.000 -0.096 0.000 0.985 114 Q CA 1.123 56.866 55.803 -0.099 0.000 0.881 114 Q CB -0.492 28.172 28.738 -0.123 0.000 0.917 114 Q HN 0.558 nan 8.270 nan 0.000 0.443 115 L N 0.394 121.551 121.223 -0.109 0.000 2.095 115 L HA -0.079 4.262 4.340 0.001 0.000 0.204 115 L C 2.161 178.957 176.870 -0.124 0.000 1.080 115 L CA 1.615 56.424 54.840 -0.052 0.000 0.759 115 L CB -0.292 41.797 42.059 0.049 0.000 0.914 115 L HN 0.077 nan 8.230 nan 0.000 0.439 116 R N -0.952 119.372 120.500 -0.293 0.000 2.236 116 R HA 0.039 4.380 4.340 0.001 0.000 0.208 116 R C 1.653 177.796 176.300 -0.261 0.000 1.036 116 R CA 0.493 56.338 56.100 -0.425 0.000 1.001 116 R CB -0.224 29.413 30.300 -1.106 0.000 0.896 116 R HN 0.313 nan 8.270 nan 0.000 0.464 117 L N 1.605 122.723 121.223 -0.176 0.000 2.645 117 L HA 0.054 4.395 4.340 0.001 0.000 0.235 117 L C 0.049 176.908 176.870 -0.019 0.000 1.150 117 L CA 0.200 55.020 54.840 -0.033 0.000 0.911 117 L CB -0.279 41.784 42.059 0.006 0.000 1.077 117 L HN 0.108 nan 8.230 nan 0.000 0.438 118 K N 0.123 120.500 120.400 -0.038 0.000 3.177 118 K HA -0.219 4.102 4.320 0.001 0.000 0.266 118 K C 0.301 176.899 176.600 -0.005 0.000 0.937 118 K CA 0.687 56.966 56.287 -0.015 0.000 0.702 118 K CB -1.618 30.881 32.500 -0.001 0.000 1.365 118 K HN 0.394 nan 8.250 nan 0.000 0.466 119 A N 0.498 123.311 122.820 -0.010 0.000 3.204 119 A HA 0.337 4.658 4.320 0.001 0.000 0.327 119 A C -1.250 176.332 177.584 -0.004 0.000 0.998 119 A CA -0.927 51.108 52.037 -0.005 0.000 0.891 119 A CB 0.476 19.472 19.000 -0.007 0.000 1.061 119 A HN 0.019 nan 8.150 nan 0.000 0.478 120 P HA -0.141 nan 4.420 nan 0.000 0.228 120 P C 1.266 178.585 177.300 0.032 0.000 1.151 120 P CA 0.517 63.637 63.100 0.032 0.000 0.770 120 P CB 0.270 31.994 31.700 0.040 0.000 0.786 121 L N 0.203 121.435 121.223 0.017 0.000 2.072 121 L HA -0.036 4.305 4.340 0.001 0.000 0.205 121 L C 2.310 179.180 176.870 -0.001 0.000 1.079 121 L CA 1.813 56.662 54.840 0.015 0.000 0.752 121 L CB -1.176 40.890 42.059 0.012 0.000 0.906 121 L HN 0.038 nan 8.230 nan 0.000 0.436 122 K N -0.461 119.928 120.400 -0.018 0.000 2.097 122 K HA -0.077 4.243 4.320 0.001 0.000 0.205 122 K C 2.108 178.647 176.600 -0.102 0.000 1.050 122 K CA 1.202 57.461 56.287 -0.048 0.000 0.938 122 K CB -0.056 32.416 32.500 -0.046 0.000 0.718 122 K HN 0.236 nan 8.250 nan 0.000 0.442 123 A N 2.000 124.765 122.820 -0.092 0.000 1.873 123 A HA -0.193 4.128 4.320 0.001 0.000 0.215 123 A C 2.077 179.587 177.584 -0.122 0.000 1.186 123 A CA 1.505 53.439 52.037 -0.172 0.000 0.616 123 A CB -0.359 18.636 19.000 -0.008 0.000 0.823 123 A HN 0.178 nan 8.150 nan 0.000 0.442 124 K N -0.396 120.047 120.400 0.071 0.000 2.063 124 K HA -0.200 4.121 4.320 0.001 0.000 0.208 124 K C 2.020 178.671 176.600 0.085 0.000 1.048 124 K CA 1.741 58.130 56.287 0.170 0.000 0.928 124 K CB -0.165 32.405 32.500 0.116 0.000 0.713 124 K HN 0.626 nan 8.250 nan 0.000 0.442 125 E N -0.205 119.994 120.200 -0.003 0.000 2.077 125 E HA -0.199 4.152 4.350 0.001 0.000 0.193 125 E C 2.112 178.675 176.600 -0.062 0.000 0.989 125 E CA 1.284 57.675 56.400 -0.014 0.000 0.800 125 E CB -0.017 29.672 29.700 -0.018 0.000 0.746 125 E HN 0.429 nan 8.360 nan 0.000 0.452 126 C N -0.000 119.179 119.300 -0.201 0.000 2.413 126 C HA -0.141 4.320 4.460 0.001 0.000 0.276 126 C C 2.330 177.172 174.990 -0.246 0.000 1.236 126 C CA 0.603 59.436 59.018 -0.309 0.000 1.735 126 C CB -1.169 26.238 27.740 -0.556 0.000 2.031 126 C HN 0.394 nan 8.230 nan 0.000 0.474 127 F N 0.910 120.840 119.950 -0.033 0.000 2.113 127 F HA -0.119 4.409 4.527 0.001 0.000 0.297 127 F C 2.515 178.320 175.800 0.008 0.000 1.103 127 F CA 1.512 59.516 58.000 0.007 0.000 1.248 127 F CB -0.624 38.394 39.000 0.029 0.000 0.999 127 F HN 0.252 nan 8.300 nan 0.000 0.475 128 E N 0.287 120.597 120.200 0.182 0.000 2.118 128 E HA -0.249 4.102 4.350 0.001 0.000 0.195 128 E C 2.049 178.677 176.600 0.048 0.000 0.992 128 E CA 1.092 57.550 56.400 0.096 0.000 0.804 128 E CB -0.258 29.486 29.700 0.072 0.000 0.741 128 E HN 0.247 nan 8.360 nan 0.000 0.458 129 L N 0.034 121.285 121.223 0.047 0.000 2.093 129 L HA -0.129 4.212 4.340 0.001 0.000 0.208 129 L C 2.100 178.948 176.870 -0.037 0.000 1.085 129 L CA 1.104 55.979 54.840 0.060 0.000 0.755 129 L CB -0.076 42.032 42.059 0.081 0.000 0.904 129 L HN -0.031 nan 8.230 nan 0.000 0.435 130 V N -0.348 119.547 119.914 -0.031 0.000 2.343 130 V HA -0.300 3.821 4.120 0.001 0.000 0.247 130 V C 2.429 178.437 176.094 -0.143 0.000 1.051 130 V CA 2.104 64.343 62.300 -0.101 0.000 1.036 130 V CB -0.428 31.437 31.823 0.069 0.000 0.654 130 V HN 0.388 nan 8.190 nan 0.000 0.451 131 I N -0.315 120.223 120.570 -0.053 0.000 2.361 131 I HA -0.294 3.877 4.170 0.001 0.000 0.251 131 I C 2.584 178.622 176.117 -0.130 0.000 1.133 131 I CA 1.742 63.003 61.300 -0.064 0.000 1.413 131 I CB -0.208 37.783 38.000 -0.015 0.000 1.073 131 I HN 0.401 nan 8.210 nan 0.000 0.424 132 Q N -0.238 119.456 119.800 -0.176 0.000 2.269 132 Q HA -0.147 4.194 4.340 0.001 0.000 0.201 132 Q C 1.409 177.108 176.000 -0.501 0.000 0.946 132 Q CA 1.308 56.926 55.803 -0.309 0.000 0.877 132 Q CB 0.245 28.788 28.738 -0.325 0.000 0.963 132 Q HN 0.605 nan 8.270 nan 0.000 0.472 133 H N -1.639 117.227 119.070 -0.340 0.000 3.241 133 H HA 0.274 4.831 4.556 0.001 0.000 0.260 133 H C -0.106 174.964 175.328 -0.431 0.000 1.084 133 H CA 0.019 55.822 56.048 -0.409 0.000 1.203 133 H CB 1.113 30.546 29.762 -0.549 0.000 1.524 133 H HN -0.027 nan 8.280 nan 0.000 0.521 134 S N 0.100 115.591 115.700 -0.347 0.000 2.601 134 S HA 0.109 4.580 4.470 0.001 0.000 0.271 134 S C 0.767 175.346 174.600 -0.035 0.000 1.305 134 S CA -0.403 57.713 58.200 -0.140 0.000 1.022 134 S CB 0.585 63.730 63.200 -0.093 0.000 0.940 134 S HN 0.474 nan 8.310 nan 0.000 0.525 135 N N 1.147 119.868 118.700 0.034 0.000 2.184 135 N HA 0.136 4.877 4.740 0.001 0.000 0.206 135 N C -0.978 174.543 175.510 0.019 0.000 1.151 135 N CA -0.163 52.903 53.050 0.025 0.000 0.878 135 N CB 0.372 38.888 38.487 0.048 0.000 1.014 135 N HN 0.516 nan 8.380 nan 0.000 0.512 136 D N 1.297 121.709 120.400 0.020 0.000 2.383 136 D HA -0.029 4.612 4.640 0.001 0.000 0.245 136 D C 0.950 177.235 176.300 -0.025 0.000 1.263 136 D CA 0.239 54.240 54.000 0.003 0.000 0.936 136 D CB 0.900 41.702 40.800 0.002 0.000 1.053 136 D HN 0.086 nan 8.370 nan 0.000 0.507 137 E N 3.719 123.907 120.200 -0.020 0.000 2.085 137 E HA -0.215 4.136 4.350 0.001 0.000 0.194 137 E C 1.712 178.286 176.600 -0.042 0.000 0.994 137 E CA 1.313 57.696 56.400 -0.028 0.000 0.801 137 E CB 0.052 29.741 29.700 -0.019 0.000 0.743 137 E HN 0.491 nan 8.360 nan 0.000 0.453 138 K N -0.152 120.222 120.400 -0.042 0.000 2.097 138 K HA -0.157 4.164 4.320 0.001 0.000 0.206 138 K C 2.130 178.665 176.600 -0.108 0.000 1.049 138 K CA 1.310 57.562 56.287 -0.057 0.000 0.933 138 K CB -0.259 32.217 32.500 -0.039 0.000 0.717 138 K HN 0.245 nan 8.250 nan 0.000 0.442 139 L N 1.783 122.928 121.223 -0.131 0.000 2.093 139 L HA -0.091 4.250 4.340 0.001 0.000 0.208 139 L C 2.037 178.779 176.870 -0.214 0.000 1.085 139 L CA 1.693 56.390 54.840 -0.238 0.000 0.755 139 L CB -0.278 41.665 42.059 -0.193 0.000 0.904 139 L HN 0.071 nan 8.230 nan 0.000 0.435 140 K N -0.403 119.927 120.400 -0.116 0.000 2.103 140 K HA -0.152 4.169 4.320 0.001 0.000 0.207 140 K C 2.081 178.642 176.600 -0.066 0.000 1.048 140 K CA 1.876 58.116 56.287 -0.077 0.000 0.930 140 K CB -0.279 32.186 32.500 -0.059 0.000 0.716 140 K HN 0.393 nan 8.250 nan 0.000 0.444 141 I N 1.200 121.727 120.570 -0.072 0.000 2.179 141 I HA -0.325 3.846 4.170 0.001 0.000 0.242 141 I C 2.198 178.284 176.117 -0.052 0.000 1.088 141 I CA 1.418 62.686 61.300 -0.054 0.000 1.357 141 I CB -0.241 37.730 38.000 -0.047 0.000 1.051 141 I HN 0.152 nan 8.210 nan 0.000 0.409 142 K N 0.895 121.229 120.400 -0.109 0.000 2.032 142 K HA -0.198 4.123 4.320 0.001 0.000 0.209 142 K C 2.259 178.890 176.600 0.052 0.000 1.048 142 K CA 1.739 57.974 56.287 -0.086 0.000 0.927 142 K CB -0.324 31.933 32.500 -0.404 0.000 0.712 142 K HN 0.329 nan 8.250 nan 0.000 0.441 143 A N 1.112 123.925 122.820 -0.010 0.000 1.898 143 A HA -0.234 4.087 4.320 0.001 0.000 0.216 143 A C 2.157 179.778 177.584 0.062 0.000 1.181 143 A CA 1.634 53.783 52.037 0.186 0.000 0.620 143 A CB -0.452 18.687 19.000 0.231 0.000 0.819 143 A HN 0.258 nan 8.150 nan 0.000 0.442 144 Q N 0.235 120.051 119.800 0.026 0.000 2.046 144 Q HA -0.085 4.255 4.340 0.001 0.000 0.200 144 Q C 2.198 178.185 176.000 -0.022 0.000 0.975 144 Q CA 2.256 58.060 55.803 0.001 0.000 0.836 144 Q CB -0.575 28.158 28.738 -0.008 0.000 0.896 144 Q HN 0.506 nan 8.270 nan 0.000 0.428 145 S N -0.515 115.178 115.700 -0.012 0.000 2.402 145 S HA -0.166 4.305 4.470 0.001 0.000 0.233 145 S C 1.554 176.103 174.600 -0.084 0.000 1.030 145 S CA 1.258 59.438 58.200 -0.035 0.000 1.003 145 S CB -0.485 62.705 63.200 -0.017 0.000 0.813 145 S HN 0.455 nan 8.310 nan 0.000 0.477 146 Y N 1.463 121.611 120.300 -0.253 0.000 2.200 146 Y HA 0.001 4.552 4.550 0.001 0.000 0.290 146 Y C 2.101 177.753 175.900 -0.414 0.000 1.137 146 Y CA 0.901 58.735 58.100 -0.444 0.000 1.163 146 Y CB -0.382 37.481 38.460 -0.996 0.000 0.988 146 Y HN 0.151 nan 8.280 nan 0.000 0.518 147 L N -0.354 120.746 121.223 -0.206 0.000 2.012 147 L HA -0.298 4.042 4.340 0.001 0.000 0.210 147 L C 1.957 178.793 176.870 -0.057 0.000 1.073 147 L CA 1.587 56.378 54.840 -0.081 0.000 0.748 147 L CB -0.492 41.563 42.059 -0.006 0.000 0.891 147 L HN 0.212 nan 8.230 nan 0.000 0.431 148 D N -0.188 120.172 120.400 -0.067 0.000 2.144 148 D HA -0.136 4.505 4.640 0.001 0.000 0.199 148 D C 2.124 178.378 176.300 -0.076 0.000 0.984 148 D CA 1.451 55.417 54.000 -0.058 0.000 0.834 148 D CB 0.024 40.791 40.800 -0.054 0.000 0.955 148 D HN 0.342 nan 8.370 nan 0.000 0.465 149 A N 0.228 122.975 122.820 -0.122 0.000 2.119 149 A HA 0.002 4.323 4.320 0.001 0.000 0.216 149 A C 2.254 179.769 177.584 -0.114 0.000 1.152 149 A CA 0.297 52.247 52.037 -0.144 0.000 0.708 149 A CB -0.336 18.517 19.000 -0.245 0.000 0.805 149 A HN 0.155 nan 8.150 nan 0.000 0.460 150 I N 0.035 120.553 120.570 -0.087 0.000 2.162 150 I HA -0.292 3.878 4.170 0.001 0.000 0.238 150 I C 2.772 178.876 176.117 -0.020 0.000 1.076 150 I CA 1.729 63.008 61.300 -0.034 0.000 1.353 150 I CB -0.606 37.403 38.000 0.015 0.000 1.063 150 I HN 0.560 nan 8.210 nan 0.000 0.408 151 Q N 0.342 120.132 119.800 -0.017 0.000 2.291 151 Q HA -0.084 4.257 4.340 0.001 0.000 0.205 151 Q C 0.023 176.011 176.000 -0.020 0.000 0.970 151 Q CA 0.951 56.747 55.803 -0.011 0.000 0.876 151 Q CB -0.455 28.280 28.738 -0.005 0.000 0.935 151 Q HN 0.276 nan 8.270 nan 0.000 0.455 152 D N 1.576 121.956 120.400 -0.032 0.000 2.383 152 D HA 0.168 4.809 4.640 0.001 0.000 0.245 152 D C -0.557 175.723 176.300 -0.035 0.000 1.263 152 D CA -0.049 53.930 54.000 -0.035 0.000 0.936 152 D CB 0.156 40.928 40.800 -0.046 0.000 1.053 152 D HN 0.130 nan 8.370 nan 0.000 0.507 153 I N 1.551 122.106 120.570 -0.025 0.000 8.182 153 I HA -0.339 3.831 4.170 0.001 0.000 0.126 153 I C 0.342 176.448 176.117 -0.018 0.000 1.835 153 I CA 0.235 61.523 61.300 -0.020 0.000 2.072 153 I CB -0.592 37.395 38.000 -0.023 0.000 3.753 153 I HN 0.341 nan 8.210 nan 0.000 0.180 154 K N 0.000 120.394 120.400 -0.010 0.000 2.780 154 K HA 0.000 4.321 4.320 0.001 0.000 0.191 154 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 154 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543