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_A 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 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 0.001 0.000 0.836 18 A CB 0.000 19.000 19.000 0.001 0.000 0.831 19 I N -0.717 119.854 120.570 0.001 0.000 4.519 19 I HA -0.412 3.738 4.170 -0.034 0.000 0.056 19 I C 0.530 176.648 176.117 0.002 0.000 0.610 19 I CA 2.912 64.213 61.300 0.002 0.000 0.951 19 I CB -1.643 36.358 38.000 0.002 0.000 0.858 19 I HN 1.793 nan 8.210 nan 0.000 0.164 20 N N -0.415 118.286 118.700 0.002 0.000 4.875 20 N HA -0.260 4.459 4.740 -0.034 0.000 0.299 20 N C 0.375 175.887 175.510 0.004 0.000 0.905 20 N CA 1.880 54.932 53.050 0.003 0.000 1.035 20 N CB -1.185 37.303 38.487 0.003 0.000 0.829 20 N HN 0.474 nan 8.380 nan 0.000 0.545 21 S N -1.076 114.626 115.700 0.004 0.000 2.931 21 S HA 0.605 5.055 4.470 -0.034 0.000 0.251 21 S C 0.725 175.329 174.600 0.006 0.000 1.078 21 S CA 1.646 59.849 58.200 0.006 0.000 0.835 21 S CB -0.386 62.818 63.200 0.007 0.000 0.798 21 S HN 1.637 nan 8.310 nan 0.000 0.495 22 G N 0.830 109.634 108.800 0.005 0.000 2.331 22 G HA2 0.271 4.211 3.960 -0.034 0.000 0.479 22 G HA3 0.271 4.211 3.960 -0.034 0.000 0.479 22 G C -0.664 174.240 174.900 0.006 0.000 1.262 22 G CA -0.444 44.659 45.100 0.005 0.000 1.029 22 G HN 0.825 nan 8.290 nan 0.000 0.487 23 A N 0.892 123.715 122.820 0.005 0.000 2.666 23 A HA 0.696 4.996 4.320 -0.034 0.000 0.301 23 A C 0.887 178.475 177.584 0.006 0.000 1.470 23 A CA 1.544 53.584 52.037 0.005 0.000 1.159 23 A CB -1.147 17.855 19.000 0.005 0.000 1.116 23 A HN 2.183 nan 8.150 nan 0.000 0.548 24 T N -1.026 113.533 114.554 0.007 0.000 2.754 24 T HA 0.741 5.071 4.350 -0.034 0.000 0.296 24 T C -0.472 174.234 174.700 0.010 0.000 1.205 24 T CA -0.214 61.891 62.100 0.009 0.000 1.009 24 T CB 1.356 70.230 68.868 0.009 0.000 1.368 24 T HN 1.567 nan 8.240 nan 0.000 0.509 25 L N -1.903 119.328 121.223 0.012 0.000 4.643 25 L HA 0.288 4.608 4.340 -0.034 0.000 0.226 25 L C -0.622 176.258 176.870 0.017 0.000 1.113 25 L CA -1.005 53.843 54.840 0.014 0.000 1.353 25 L CB -1.385 40.681 42.059 0.012 0.000 1.657 25 L HN 0.930 nan 8.230 nan 0.000 0.683 26 K N 2.147 122.559 120.400 0.019 0.000 4.868 26 K HA -0.139 4.161 4.320 -0.034 0.000 0.314 26 K C 0.235 176.850 176.600 0.024 0.000 0.932 26 K CA 1.666 57.966 56.287 0.021 0.000 0.998 26 K CB -0.367 32.143 32.500 0.017 0.000 1.704 26 K HN 0.947 nan 8.250 nan 0.000 0.426 27 D N 1.083 121.502 120.400 0.031 0.000 2.362 27 D HA -0.016 4.604 4.640 -0.034 0.000 0.238 27 D C 0.864 177.185 176.300 0.035 0.000 1.212 27 D CA -0.395 53.626 54.000 0.034 0.000 0.902 27 D CB 0.459 41.285 40.800 0.044 0.000 1.180 27 D HN 0.238 nan 8.370 nan 0.000 0.445 28 I N 0.310 120.899 120.570 0.031 0.000 3.859 28 I HA -0.314 3.836 4.170 -0.034 0.000 0.126 28 I C 1.151 177.295 176.117 0.045 0.000 1.065 28 I CA 0.149 61.468 61.300 0.031 0.000 2.735 28 I CB -2.025 35.988 38.000 0.023 0.000 1.465 28 I HN 0.391 nan 8.210 nan 0.000 0.341 29 N N 1.637 120.379 118.700 0.070 0.000 2.364 29 N HA 0.015 4.735 4.740 -0.034 0.000 0.183 29 N C 1.178 176.722 175.510 0.056 0.000 1.022 29 N CA 1.009 54.131 53.050 0.120 0.000 0.883 29 N CB 0.032 38.633 38.487 0.190 0.000 0.965 29 N HN 0.756 nan 8.380 nan 0.000 0.438 30 A N 1.202 124.024 122.820 0.003 0.000 2.591 30 A HA 0.012 4.312 4.320 -0.034 0.000 0.244 30 A C 0.360 177.876 177.584 -0.114 0.000 1.031 30 A CA 0.410 52.399 52.037 -0.079 0.000 0.767 30 A CB -0.375 18.603 19.000 -0.037 0.000 0.942 30 A HN 0.223 nan 8.150 nan 0.000 0.514 31 I N 4.478 124.907 120.570 -0.236 0.000 2.359 31 I HA 0.256 4.405 4.170 -0.034 0.000 0.294 31 I C -1.944 174.109 176.117 -0.107 0.000 0.987 31 I CA -2.032 59.169 61.300 -0.165 0.000 1.225 31 I CB 1.366 39.224 38.000 -0.236 0.000 1.366 31 I HN 0.458 nan 8.210 nan 0.000 0.466 32 P HA -0.001 nan 4.420 nan 0.000 0.267 32 P C -0.019 177.264 177.300 -0.028 0.000 1.201 32 P CA 0.028 63.109 63.100 -0.031 0.000 0.775 32 P CB 0.717 32.409 31.700 -0.013 0.000 0.854 33 D N 0.601 120.990 120.400 -0.019 0.000 2.117 33 D HA -0.152 4.468 4.640 -0.034 0.000 0.198 33 D C 1.378 177.680 176.300 0.003 0.000 0.982 33 D CA 1.201 55.197 54.000 -0.007 0.000 0.828 33 D CB -0.477 40.320 40.800 -0.005 0.000 0.967 33 D HN 0.573 nan 8.370 nan 0.000 0.464 34 D N 0.162 120.561 120.400 -0.001 0.000 2.311 34 D HA -0.190 4.430 4.640 -0.034 0.000 0.212 34 D C 1.852 178.153 176.300 0.002 0.000 0.972 34 D CA 0.568 54.568 54.000 -0.000 0.000 0.887 34 D CB -0.217 40.582 40.800 -0.002 0.000 0.915 34 D HN 0.283 nan 8.370 nan 0.000 0.497 35 M N -0.887 118.718 119.600 0.007 0.000 2.545 35 M HA 0.085 4.545 4.480 -0.034 0.000 0.264 35 M C 2.077 178.395 176.300 0.029 0.000 1.155 35 M CA 0.102 55.413 55.300 0.018 0.000 1.162 35 M CB 0.134 32.746 32.600 0.020 0.000 1.330 35 M HN -0.087 nan 8.290 nan 0.000 0.479 36 M N 1.142 120.759 119.600 0.027 0.000 2.159 36 M HA -0.202 4.258 4.480 -0.034 0.000 0.263 36 M C 1.055 177.402 176.300 0.078 0.000 1.063 36 M CA 1.970 57.301 55.300 0.051 0.000 1.110 36 M CB -0.305 32.322 32.600 0.044 0.000 1.374 36 M HN 0.204 nan 8.290 nan 0.000 0.411 37 D N 0.125 120.565 120.400 0.067 0.000 2.097 37 D HA -0.152 4.468 4.640 -0.034 0.000 0.197 37 D C 1.623 177.940 176.300 0.029 0.000 0.984 37 D CA 1.373 55.423 54.000 0.083 0.000 0.826 37 D CB -0.577 40.248 40.800 0.042 0.000 0.973 37 D HN 0.365 nan 8.370 nan 0.000 0.460 38 D N 0.320 120.696 120.400 -0.040 0.000 2.182 38 D HA -0.098 4.522 4.640 -0.034 0.000 0.201 38 D C 2.214 178.386 176.300 -0.213 0.000 0.986 38 D CA 0.358 54.257 54.000 -0.167 0.000 0.847 38 D CB -0.150 40.595 40.800 -0.092 0.000 0.942 38 D HN 0.295 nan 8.370 nan 0.000 0.467 39 I N -0.233 120.300 120.570 -0.062 0.000 2.252 39 I HA -0.277 3.873 4.170 -0.034 0.000 0.245 39 I C 2.249 178.229 176.117 -0.229 0.000 1.102 39 I CA 0.716 61.940 61.300 -0.126 0.000 1.385 39 I CB -0.275 37.699 38.000 -0.043 0.000 1.064 39 I HN -0.004 nan 8.210 nan 0.000 0.414 40 Y N 1.934 122.105 120.300 -0.215 0.000 2.128 40 Y HA -0.311 4.218 4.550 -0.035 0.000 0.284 40 Y C 2.848 178.620 175.900 -0.214 0.000 1.154 40 Y CA 1.735 59.726 58.100 -0.181 0.000 1.149 40 Y CB -0.518 37.962 38.460 0.033 0.000 0.976 40 Y HN 0.051 nan 8.280 nan 0.000 0.505 41 S N -0.446 115.099 115.700 -0.259 0.000 2.365 41 S HA -0.272 4.178 4.470 -0.034 0.000 0.225 41 S C 1.816 176.199 174.600 -0.362 0.000 1.039 41 S CA 1.906 59.906 58.200 -0.334 0.000 1.033 41 S CB -0.860 62.122 63.200 -0.363 0.000 0.887 41 S HN 0.652 nan 8.310 nan 0.000 0.447 42 Y N 1.449 121.492 120.300 -0.428 0.000 2.224 42 Y HA -0.124 4.406 4.550 -0.033 0.000 0.289 42 Y C 2.662 178.172 175.900 -0.650 0.000 1.146 42 Y CA 0.598 58.321 58.100 -0.628 0.000 1.182 42 Y CB -0.504 37.210 38.460 -1.243 0.000 0.983 42 Y HN 0.285 nan 8.280 nan 0.000 0.524 43 A N -0.484 121.995 122.820 -0.568 0.000 1.902 43 A HA -0.232 4.068 4.320 -0.034 0.000 0.217 43 A C 1.915 179.423 177.584 -0.126 0.000 1.181 43 A CA 1.544 53.267 52.037 -0.523 0.000 0.623 43 A CB -1.122 17.189 19.000 -1.150 0.000 0.818 43 A HN 0.502 nan 8.150 nan 0.000 0.443 44 Y N 0.720 120.845 120.300 -0.292 0.000 2.133 44 Y HA -0.167 4.362 4.550 -0.036 0.000 0.287 44 Y C 2.188 178.186 175.900 0.163 0.000 1.134 44 Y CA 1.532 59.618 58.100 -0.024 0.000 1.133 44 Y CB -0.578 37.760 38.460 -0.203 0.000 0.987 44 Y HN 0.354 nan 8.280 nan 0.000 0.502 45 D N -0.626 119.918 120.400 0.241 0.000 2.116 45 D HA -0.236 4.384 4.640 -0.034 0.000 0.193 45 D C 2.215 178.736 176.300 0.368 0.000 0.998 45 D CA 1.634 55.794 54.000 0.267 0.000 0.836 45 D CB -0.651 40.352 40.800 0.340 0.000 0.951 45 D HN 0.382 nan 8.370 nan 0.000 0.449 46 F N -1.079 118.959 119.950 0.146 0.000 2.407 46 F HA -0.096 4.410 4.527 -0.034 0.000 0.299 46 F C 2.176 178.086 175.800 0.182 0.000 1.097 46 F CA 0.111 58.210 58.000 0.166 0.000 1.422 46 F CB -0.084 39.061 39.000 0.242 0.000 1.067 46 F HN 0.030 nan 8.300 nan 0.000 0.539 47 Y N 1.245 121.703 120.300 0.263 0.000 2.109 47 Y HA -0.244 4.284 4.550 -0.035 0.000 0.281 47 Y C 2.365 178.290 175.900 0.040 0.000 1.113 47 Y CA 1.335 59.533 58.100 0.162 0.000 1.098 47 Y CB -0.400 38.182 38.460 0.203 0.000 0.996 47 Y HN -0.135 nan 8.280 nan 0.000 0.485 48 N N 1.007 119.630 118.700 -0.127 0.000 2.021 48 N HA -0.228 4.492 4.740 -0.034 0.000 0.198 48 N C 1.221 176.637 175.510 -0.157 0.000 1.041 48 N CA 1.959 54.864 53.050 -0.241 0.000 0.862 48 N CB -0.624 37.754 38.487 -0.182 0.000 1.048 48 N HN 0.321 nan 8.380 nan 0.000 0.427 49 K N 0.553 120.910 120.400 -0.072 0.000 2.720 49 K HA 0.049 4.349 4.320 -0.034 0.000 0.206 49 K C 1.075 177.624 176.600 -0.086 0.000 1.000 49 K CA 0.443 56.684 56.287 -0.077 0.000 1.067 49 K CB -0.518 31.933 32.500 -0.081 0.000 0.861 49 K HN 0.405 nan 8.250 nan 0.000 0.492 50 G N 1.305 110.048 108.800 -0.096 0.000 2.257 50 G HA2 -0.381 3.558 3.960 -0.034 0.000 0.267 50 G HA3 -0.381 3.558 3.960 -0.034 0.000 0.267 50 G C 0.171 175.053 174.900 -0.031 0.000 0.984 50 G CA 0.133 45.185 45.100 -0.081 0.000 0.626 50 G HN 0.417 nan 8.290 nan 0.000 0.540 51 R N 0.818 121.305 120.500 -0.021 0.000 2.612 51 R HA 0.328 4.648 4.340 -0.034 0.000 0.273 51 R C 1.457 177.823 176.300 0.110 0.000 1.376 51 R CA -0.601 55.499 56.100 -0.000 0.000 1.171 51 R CB 0.049 30.284 30.300 -0.107 0.000 1.151 51 R HN 0.221 nan 8.270 nan 0.000 0.560 52 I N 1.766 122.394 120.570 0.097 0.000 2.133 52 I HA -0.227 3.923 4.170 -0.034 0.000 0.238 52 I C 1.806 177.993 176.117 0.118 0.000 1.074 52 I CA 1.567 62.955 61.300 0.146 0.000 1.342 52 I CB -0.597 37.463 38.000 0.100 0.000 1.053 52 I HN 0.520 nan 8.210 nan 0.000 0.404 53 E N 0.565 120.799 120.200 0.056 0.000 2.209 53 E HA -0.238 4.092 4.350 -0.034 0.000 0.196 53 E C 1.929 178.537 176.600 0.013 0.000 0.993 53 E CA 1.203 57.614 56.400 0.017 0.000 0.819 53 E CB -0.102 29.597 29.700 -0.002 0.000 0.745 53 E HN 0.592 nan 8.360 nan 0.000 0.477 54 E N 0.572 120.811 120.200 0.064 0.000 2.107 54 E HA -0.101 4.229 4.350 -0.034 0.000 0.191 54 E C 2.014 178.640 176.600 0.044 0.000 0.982 54 E CA 0.858 57.301 56.400 0.071 0.000 0.809 54 E CB -0.045 29.810 29.700 0.259 0.000 0.756 54 E HN 0.231 nan 8.360 nan 0.000 0.459 55 A N 1.531 124.489 122.820 0.229 0.000 2.067 55 A HA -0.164 4.136 4.320 -0.034 0.000 0.217 55 A C 2.030 179.726 177.584 0.187 0.000 1.156 55 A CA 0.994 53.185 52.037 0.258 0.000 0.683 55 A CB -0.311 18.952 19.000 0.439 0.000 0.808 55 A HN 0.256 nan 8.150 nan 0.000 0.455 56 E N 0.179 120.448 120.200 0.115 0.000 2.204 56 E HA -0.120 4.210 4.350 -0.034 0.000 0.195 56 E C 1.546 178.159 176.600 0.022 0.000 0.990 56 E CA 1.355 57.786 56.400 0.051 0.000 0.821 56 E CB -0.089 29.568 29.700 -0.072 0.000 0.750 56 E HN 0.357 nan 8.360 nan 0.000 0.477 57 V N 0.437 120.301 119.914 -0.083 0.000 2.239 57 V HA -0.203 3.897 4.120 -0.034 0.000 0.242 57 V C 1.997 178.046 176.094 -0.074 0.000 1.038 57 V CA 1.638 63.853 62.300 -0.142 0.000 1.002 57 V CB -0.799 30.830 31.823 -0.323 0.000 0.641 57 V HN 0.253 nan 8.190 nan 0.000 0.449 58 F N 0.015 119.882 119.950 -0.137 0.000 2.111 58 F HA -0.228 4.278 4.527 -0.034 0.000 0.300 58 F C 2.155 177.873 175.800 -0.137 0.000 1.088 58 F CA 1.647 59.508 58.000 -0.232 0.000 1.243 58 F CB -1.190 37.540 39.000 -0.450 0.000 0.996 58 F HN 0.076 nan 8.300 nan 0.000 0.483 59 F N -0.635 119.423 119.950 0.181 0.000 2.098 59 F HA -0.088 4.420 4.527 -0.032 0.000 0.294 59 F C 2.642 178.497 175.800 0.092 0.000 1.107 59 F CA 1.130 59.196 58.000 0.109 0.000 1.234 59 F CB -0.562 38.468 39.000 0.049 0.000 1.002 59 F HN -0.278 nan 8.300 nan 0.000 0.472 60 R N -0.133 120.521 120.500 0.257 0.000 2.170 60 R HA -0.239 4.081 4.340 -0.034 0.000 0.242 60 R C 2.163 178.555 176.300 0.153 0.000 1.145 60 R CA 1.487 57.694 56.100 0.177 0.000 0.984 60 R CB -0.549 29.824 30.300 0.122 0.000 0.869 60 R HN 0.331 nan 8.270 nan 0.000 0.455 61 F N 0.778 120.742 119.950 0.024 0.000 2.074 61 F HA -0.114 4.392 4.527 -0.034 0.000 0.293 61 F C 1.885 177.683 175.800 -0.003 0.000 1.116 61 F CA 1.333 59.326 58.000 -0.013 0.000 1.212 61 F CB -0.332 38.683 39.000 0.026 0.000 0.998 61 F HN -0.075 nan 8.300 nan 0.000 0.471 62 L N -0.479 120.829 121.223 0.141 0.000 2.081 62 L HA -0.326 3.994 4.340 -0.034 0.000 0.212 62 L C 2.552 179.369 176.870 -0.087 0.000 1.080 62 L CA 1.383 56.136 54.840 -0.145 0.000 0.754 62 L CB -0.949 40.797 42.059 -0.522 0.000 0.893 62 L HN 0.333 nan 8.230 nan 0.000 0.433 63 C N -0.534 118.792 119.300 0.043 0.000 2.450 63 C HA -0.078 4.362 4.460 -0.034 0.000 0.279 63 C C 2.700 177.762 174.990 0.121 0.000 1.335 63 C CA 0.099 59.191 59.018 0.124 0.000 1.749 63 C CB -0.582 27.253 27.740 0.158 0.000 1.963 63 C HN 0.432 nan 8.230 nan 0.000 0.501 64 I N -0.396 120.148 120.570 -0.043 0.000 2.208 64 I HA -0.234 3.916 4.170 -0.034 0.000 0.245 64 I C 2.374 178.347 176.117 -0.240 0.000 1.097 64 I CA 1.835 63.021 61.300 -0.191 0.000 1.363 64 I CB -0.426 37.355 38.000 -0.366 0.000 1.051 64 I HN 0.310 nan 8.210 nan 0.000 0.413 65 Y N 0.584 120.756 120.300 -0.213 0.000 2.196 65 Y HA -0.153 4.377 4.550 -0.034 0.000 0.265 65 Y C 1.447 177.343 175.900 -0.008 0.000 1.076 65 Y CA 1.021 59.030 58.100 -0.152 0.000 1.070 65 Y CB -0.502 37.822 38.460 -0.226 0.000 1.009 65 Y HN 0.020 nan 8.280 nan 0.000 0.473 66 D N -0.263 120.290 120.400 0.256 0.000 2.518 66 D HA 0.032 4.652 4.640 -0.034 0.000 0.230 66 D C 0.432 176.870 176.300 0.231 0.000 1.138 66 D CA -0.252 53.904 54.000 0.259 0.000 0.964 66 D CB -0.519 40.476 40.800 0.324 0.000 1.011 66 D HN 0.123 nan 8.370 nan 0.000 0.517 67 F N 2.098 121.998 119.950 -0.083 0.000 2.502 67 F HA -0.009 4.499 4.527 -0.032 0.000 0.298 67 F C 0.460 176.055 175.800 -0.342 0.000 1.111 67 F CA 0.804 58.648 58.000 -0.259 0.000 1.445 67 F CB 0.063 38.777 39.000 -0.478 0.000 1.081 67 F HN 0.310 nan 8.300 nan 0.000 0.558 68 Y N -0.223 120.161 120.300 0.139 0.000 2.718 68 Y HA 0.170 4.699 4.550 -0.035 0.000 0.322 68 Y C 0.379 176.232 175.900 -0.078 0.000 1.122 68 Y CA -0.640 57.479 58.100 0.032 0.000 1.348 68 Y CB -0.660 37.852 38.460 0.086 0.000 1.174 68 Y HN -0.101 nan 8.280 nan 0.000 0.523 69 N N 0.593 119.249 118.700 -0.073 0.000 2.457 69 N HA 0.097 4.817 4.740 -0.034 0.000 0.250 69 N C 0.900 176.264 175.510 -0.243 0.000 0.982 69 N CA 0.078 52.991 53.050 -0.229 0.000 0.941 69 N CB 1.544 39.710 38.487 -0.535 0.000 1.120 69 N HN 0.076 nan 8.380 nan 0.000 0.505 70 V N 2.934 122.737 119.914 -0.185 0.000 2.324 70 V HA -0.234 3.866 4.120 -0.034 0.000 0.250 70 V C 1.647 177.661 176.094 -0.134 0.000 1.060 70 V CA 1.605 63.830 62.300 -0.126 0.000 1.042 70 V CB -0.307 31.476 31.823 -0.068 0.000 0.650 70 V HN 0.617 nan 8.190 nan 0.000 0.450 71 D N -0.874 119.384 120.400 -0.238 0.000 2.117 71 D HA -0.165 4.455 4.640 -0.034 0.000 0.197 71 D C 2.139 178.436 176.300 -0.004 0.000 0.987 71 D CA 1.688 55.574 54.000 -0.190 0.000 0.829 71 D CB -0.222 40.316 40.800 -0.437 0.000 0.961 71 D HN 0.632 nan 8.370 nan 0.000 0.460 72 Y N 0.618 120.885 120.300 -0.055 0.000 2.163 72 Y HA -0.106 4.425 4.550 -0.032 0.000 0.288 72 Y C 2.632 178.492 175.900 -0.067 0.000 1.136 72 Y CA -0.125 58.014 58.100 0.066 0.000 1.147 72 Y CB -0.013 38.476 38.460 0.048 0.000 0.987 72 Y HN -0.088 nan 8.280 nan 0.000 0.509 73 I N -0.205 120.339 120.570 -0.044 0.000 2.208 73 I HA -0.313 3.837 4.170 -0.034 0.000 0.245 73 I C 2.248 178.257 176.117 -0.179 0.000 1.097 73 I CA 1.497 62.688 61.300 -0.182 0.000 1.363 73 I CB -0.801 37.039 38.000 -0.268 0.000 1.051 73 I HN 0.385 nan 8.210 nan 0.000 0.413 74 M N 0.649 120.187 119.600 -0.104 0.000 2.117 74 M HA -0.120 4.340 4.480 -0.034 0.000 0.262 74 M C 2.417 178.580 176.300 -0.229 0.000 1.065 74 M CA 1.784 57.045 55.300 -0.064 0.000 1.114 74 M CB -1.784 30.856 32.600 0.067 0.000 1.361 74 M HN 0.290 nan 8.290 nan 0.000 0.408 75 G N 0.488 109.075 108.800 -0.354 0.000 2.480 75 G HA2 -0.229 3.710 3.960 -0.034 0.000 0.216 75 G HA3 -0.229 3.710 3.960 -0.034 0.000 0.216 75 G C 1.491 175.713 174.900 -1.131 0.000 1.200 75 G CA 0.812 45.295 45.100 -1.029 0.000 0.782 75 G HN 0.372 nan 8.290 nan 0.000 0.554 76 L N 1.632 122.402 121.223 -0.755 0.000 2.013 76 L HA 0.008 4.328 4.340 -0.034 0.000 0.212 76 L C 3.112 179.829 176.870 -0.255 0.000 1.073 76 L CA 2.280 56.897 54.840 -0.372 0.000 0.753 76 L CB -1.035 40.994 42.059 -0.050 0.000 0.890 76 L HN 0.284 nan 8.230 nan 0.000 0.432 77 A N -0.733 121.909 122.820 -0.297 0.000 1.902 77 A HA -0.109 4.191 4.320 -0.034 0.000 0.217 77 A C 2.429 179.821 177.584 -0.321 0.000 1.181 77 A CA 1.817 53.615 52.037 -0.399 0.000 0.623 77 A CB -1.125 17.271 19.000 -1.006 0.000 0.818 77 A HN 0.567 nan 8.150 nan 0.000 0.443 78 A N -0.432 122.209 122.820 -0.298 0.000 2.019 78 A HA -0.052 4.247 4.320 -0.034 0.000 0.219 78 A C 2.070 179.593 177.584 -0.101 0.000 1.164 78 A CA 1.482 53.439 52.037 -0.133 0.000 0.644 78 A CB -0.502 18.377 19.000 -0.201 0.000 0.805 78 A HN 0.530 nan 8.150 nan 0.000 0.449 79 I N -2.467 117.970 120.570 -0.223 0.000 2.400 79 I HA -0.173 3.976 4.170 -0.034 0.000 0.248 79 I C 2.104 178.127 176.117 -0.156 0.000 1.109 79 I CA 1.006 62.208 61.300 -0.163 0.000 1.425 79 I CB -0.331 37.523 38.000 -0.243 0.000 1.094 79 I HN 0.392 nan 8.210 nan 0.000 0.425 80 Y N 0.743 120.979 120.300 -0.106 0.000 2.403 80 Y HA -0.257 4.272 4.550 -0.035 0.000 0.291 80 Y C 2.712 178.519 175.900 -0.155 0.000 1.143 80 Y CA 1.116 59.144 58.100 -0.119 0.000 1.257 80 Y CB -0.149 38.237 38.460 -0.124 0.000 0.984 80 Y HN 0.265 nan 8.280 nan 0.000 0.550 81 Q N 0.304 120.136 119.800 0.054 0.000 2.163 81 Q HA -0.108 4.212 4.340 -0.034 0.000 0.198 81 Q C 2.022 178.037 176.000 0.025 0.000 0.954 81 Q CA 1.121 56.971 55.803 0.079 0.000 0.851 81 Q CB -0.013 28.879 28.738 0.256 0.000 0.928 81 Q HN 0.540 nan 8.270 nan 0.000 0.459 82 I N 0.565 121.169 120.570 0.057 0.000 2.315 82 I HA -0.229 3.921 4.170 -0.034 0.000 0.248 82 I C 1.828 177.935 176.117 -0.017 0.000 1.117 82 I CA 1.055 62.394 61.300 0.066 0.000 1.404 82 I CB -0.216 37.854 38.000 0.118 0.000 1.071 82 I HN 0.052 nan 8.210 nan 0.000 0.419 83 K N 1.078 121.440 120.400 -0.062 0.000 2.574 83 K HA -0.062 4.238 4.320 -0.034 0.000 0.193 83 K C 0.034 176.528 176.600 -0.176 0.000 1.035 83 K CA 0.413 56.650 56.287 -0.082 0.000 0.982 83 K CB -0.049 32.411 32.500 -0.067 0.000 0.795 83 K HN 0.285 nan 8.250 nan 0.000 0.491 84 E N 0.048 120.015 120.200 -0.389 0.000 2.868 84 E HA -0.236 4.094 4.350 -0.034 0.000 0.278 84 E C -0.840 175.278 176.600 -0.804 0.000 1.009 84 E CA 0.463 56.353 56.400 -0.851 0.000 0.856 84 E CB -1.398 28.130 29.700 -0.287 0.000 1.428 84 E HN 0.460 nan 8.360 nan 0.000 0.423 85 Q N -0.310 119.184 119.800 -0.510 0.000 2.901 85 Q HA 0.257 4.577 4.340 -0.034 0.000 0.265 85 Q C 0.553 176.445 176.000 -0.180 0.000 1.263 85 Q CA -0.338 55.331 55.803 -0.224 0.000 1.088 85 Q CB 0.034 28.769 28.738 -0.006 0.000 1.339 85 Q HN 0.243 nan 8.270 nan 0.000 0.546 86 F N 0.198 120.188 119.950 0.065 0.000 2.186 86 F HA -0.233 4.274 4.527 -0.034 0.000 0.299 86 F C 2.466 178.286 175.800 0.035 0.000 1.090 86 F CA 0.780 58.820 58.000 0.065 0.000 1.307 86 F CB 0.171 39.210 39.000 0.065 0.000 1.019 86 F HN 0.393 nan 8.300 nan 0.000 0.489 87 Q N 1.029 120.930 119.800 0.168 0.000 2.061 87 Q HA -0.233 4.087 4.340 -0.034 0.000 0.204 87 Q C 2.018 178.021 176.000 0.006 0.000 0.984 87 Q CA 1.936 57.788 55.803 0.081 0.000 0.846 87 Q CB -0.476 28.289 28.738 0.046 0.000 0.902 87 Q HN 0.484 nan 8.270 nan 0.000 0.421 88 Q N -0.784 118.965 119.800 -0.085 0.000 2.084 88 Q HA -0.080 4.240 4.340 -0.034 0.000 0.202 88 Q C 2.057 177.931 176.000 -0.208 0.000 0.978 88 Q CA 1.319 56.977 55.803 -0.241 0.000 0.844 88 Q CB -0.295 28.113 28.738 -0.549 0.000 0.898 88 Q HN 0.491 nan 8.270 nan 0.000 0.426 89 A N 1.253 124.017 122.820 -0.094 0.000 1.972 89 A HA -0.072 4.228 4.320 -0.034 0.000 0.219 89 A C 2.290 179.854 177.584 -0.033 0.000 1.169 89 A CA 1.523 53.518 52.037 -0.069 0.000 0.635 89 A CB -0.573 18.479 19.000 0.088 0.000 0.810 89 A HN 0.385 nan 8.150 nan 0.000 0.446 90 A N 0.026 122.920 122.820 0.123 0.000 1.929 90 A HA -0.100 4.200 4.320 -0.034 0.000 0.216 90 A C 1.672 179.332 177.584 0.127 0.000 1.176 90 A CA 1.564 53.725 52.037 0.208 0.000 0.628 90 A CB -0.396 18.698 19.000 0.156 0.000 0.816 90 A HN 0.454 nan 8.150 nan 0.000 0.444 91 D N 0.079 120.504 120.400 0.043 0.000 2.219 91 D HA -0.076 4.544 4.640 -0.034 0.000 0.205 91 D C 1.881 178.204 176.300 0.038 0.000 0.970 91 D CA 0.720 54.741 54.000 0.036 0.000 0.851 91 D CB -0.209 40.591 40.800 0.000 0.000 0.943 91 D HN 0.435 nan 8.370 nan 0.000 0.488 92 L N -0.258 120.947 121.223 -0.030 0.000 2.072 92 L HA -0.168 4.152 4.340 -0.034 0.000 0.205 92 L C 2.343 179.196 176.870 -0.028 0.000 1.079 92 L CA 0.815 55.612 54.840 -0.072 0.000 0.752 92 L CB -0.298 41.648 42.059 -0.188 0.000 0.906 92 L HN -0.005 nan 8.230 nan 0.000 0.436 93 Y N -0.071 120.254 120.300 0.042 0.000 2.256 93 Y HA -0.247 4.286 4.550 -0.028 0.000 0.288 93 Y C 2.592 178.546 175.900 0.089 0.000 1.155 93 Y CA 0.801 58.938 58.100 0.060 0.000 1.203 93 Y CB -0.985 37.512 38.460 0.062 0.000 0.980 93 Y HN 0.160 nan 8.280 nan 0.000 0.530 94 A N -0.430 122.533 122.820 0.238 0.000 1.917 94 A HA -0.200 4.100 4.320 -0.034 0.000 0.219 94 A C 2.446 180.137 177.584 0.178 0.000 1.182 94 A CA 2.376 54.531 52.037 0.197 0.000 0.633 94 A CB -1.199 17.883 19.000 0.136 0.000 0.819 94 A HN 0.254 nan 8.150 nan 0.000 0.448 95 V N -0.565 119.430 119.914 0.135 0.000 2.488 95 V HA -0.117 3.983 4.120 -0.034 0.000 0.246 95 V C 2.977 179.117 176.094 0.077 0.000 1.046 95 V CA 1.543 63.907 62.300 0.106 0.000 1.053 95 V CB -1.075 30.819 31.823 0.118 0.000 0.679 95 V HN 0.613 nan 8.190 nan 0.000 0.458 96 A N -0.702 122.173 122.820 0.091 0.000 2.024 96 A HA -0.229 4.070 4.320 -0.034 0.000 0.220 96 A C 2.120 179.794 177.584 0.151 0.000 1.164 96 A CA 1.968 54.061 52.037 0.093 0.000 0.643 96 A CB -0.625 18.461 19.000 0.144 0.000 0.806 96 A HN 0.609 nan 8.150 nan 0.000 0.451 97 F N -0.085 119.870 119.950 0.008 0.000 2.387 97 F HA 0.218 4.723 4.527 -0.036 0.000 0.294 97 F C 2.382 178.136 175.800 -0.078 0.000 1.093 97 F CA 0.792 58.755 58.000 -0.062 0.000 1.420 97 F CB 0.035 38.984 39.000 -0.085 0.000 1.086 97 F HN 0.245 nan 8.300 nan 0.000 0.531 98 A N 0.897 123.585 122.820 -0.219 0.000 1.972 98 A HA -0.112 4.188 4.320 -0.034 0.000 0.219 98 A C 1.983 179.445 177.584 -0.203 0.000 1.169 98 A CA 1.511 53.378 52.037 -0.283 0.000 0.635 98 A CB -1.059 17.878 19.000 -0.105 0.000 0.810 98 A HN 0.505 nan 8.150 nan 0.000 0.446 99 L N -0.404 120.760 121.223 -0.098 0.000 2.554 99 L HA 0.102 4.422 4.340 -0.034 0.000 0.226 99 L C 1.492 178.305 176.870 -0.094 0.000 1.137 99 L CA 0.042 54.842 54.840 -0.067 0.000 0.863 99 L CB -0.395 41.659 42.059 -0.008 0.000 0.985 99 L HN 0.392 nan 8.230 nan 0.000 0.451 100 G N 1.835 110.553 108.800 -0.136 0.000 2.439 100 G HA2 0.104 4.043 3.960 -0.034 0.000 0.298 100 G HA3 0.104 4.043 3.960 -0.034 0.000 0.298 100 G C 0.433 175.236 174.900 -0.162 0.000 1.044 100 G CA -0.501 44.543 45.100 -0.094 0.000 1.168 100 G HN 0.349 nan 8.290 nan 0.000 0.433 101 K N 2.665 123.016 120.400 -0.082 0.000 2.307 101 K HA -0.021 4.279 4.320 -0.034 0.000 0.219 101 K C -0.043 176.547 176.600 -0.017 0.000 1.220 101 K CA -0.426 55.822 56.287 -0.063 0.000 1.208 101 K CB -0.374 32.107 32.500 -0.032 0.000 1.270 101 K HN 0.335 nan 8.250 nan 0.000 0.225 102 N N 1.521 120.193 118.700 -0.046 0.000 2.738 102 N HA -0.161 4.559 4.740 -0.034 0.000 0.249 102 N C -1.304 174.297 175.510 0.152 0.000 1.047 102 N CA 1.301 54.401 53.050 0.084 0.000 0.707 102 N CB -0.896 37.697 38.487 0.176 0.000 0.937 102 N HN 0.756 nan 8.380 nan 0.000 0.545 103 D N -0.453 120.007 120.400 0.099 0.000 2.349 103 D HA 0.237 4.856 4.640 -0.034 0.000 0.232 103 D C 0.332 176.663 176.300 0.051 0.000 1.071 103 D CA -0.334 53.744 54.000 0.130 0.000 0.832 103 D CB 0.271 41.134 40.800 0.106 0.000 1.086 103 D HN 0.203 nan 8.370 nan 0.000 0.504 104 Y N 1.867 122.200 120.300 0.055 0.000 2.457 104 Y HA 0.028 4.575 4.550 -0.005 0.000 0.263 104 Y C 2.281 178.097 175.900 -0.140 0.000 1.164 104 Y CA 0.075 58.101 58.100 -0.124 0.000 1.274 104 Y CB 0.527 38.928 38.460 -0.099 0.000 1.097 104 Y HN 0.362 nan 8.280 nan 0.000 0.523 105 T N 1.246 115.825 114.554 0.042 0.000 2.607 105 T HA -0.186 4.144 4.350 -0.034 0.000 0.267 105 T C -0.469 174.210 174.700 -0.035 0.000 1.049 105 T CA 1.837 63.942 62.100 0.007 0.000 1.162 105 T CB -1.260 67.662 68.868 0.089 0.000 0.863 105 T HN 0.185 nan 8.240 nan 0.000 0.424 106 P HA -0.042 nan 4.420 nan 0.000 0.217 106 P C 1.555 178.703 177.300 -0.254 0.000 1.148 106 P CA 0.646 63.720 63.100 -0.043 0.000 0.828 106 P CB -0.213 31.575 31.700 0.145 0.000 0.783 107 V N -1.367 118.347 119.914 -0.334 0.000 2.453 107 V HA -0.194 3.906 4.120 -0.034 0.000 0.247 107 V C 2.116 178.029 176.094 -0.302 0.000 1.048 107 V CA 1.361 63.440 62.300 -0.369 0.000 1.049 107 V CB -1.218 30.337 31.823 -0.448 0.000 0.672 107 V HN 0.039 nan 8.190 nan 0.000 0.457 108 F N 0.729 120.449 119.950 -0.382 0.000 2.095 108 F HA -0.251 4.264 4.527 -0.021 0.000 0.298 108 F C 2.631 178.136 175.800 -0.492 0.000 1.104 108 F CA 2.139 59.895 58.000 -0.406 0.000 1.232 108 F CB -0.328 38.438 39.000 -0.390 0.000 0.987 108 F HN 0.260 nan 8.300 nan 0.000 0.475 109 H N -0.476 118.290 119.070 -0.508 0.000 2.389 109 H HA -0.093 4.447 4.556 -0.026 0.000 0.299 109 H C 2.190 177.167 175.328 -0.584 0.000 1.081 109 H CA 1.833 57.474 56.048 -0.678 0.000 1.345 109 H CB -1.165 28.058 29.762 -0.899 0.000 1.393 109 H HN 0.276 nan 8.280 nan 0.000 0.520 110 T N 0.089 114.391 114.554 -0.420 0.000 2.897 110 T HA -0.118 4.212 4.350 -0.034 0.000 0.271 110 T C 2.242 176.744 174.700 -0.331 0.000 1.084 110 T CA 0.983 62.956 62.100 -0.211 0.000 1.123 110 T CB -0.469 68.319 68.868 -0.134 0.000 0.865 110 T HN 0.545 nan 8.240 nan 0.000 0.496 111 G N 0.821 109.255 108.800 -0.610 0.000 2.394 111 G HA2 -0.153 3.787 3.960 -0.034 0.000 0.214 111 G HA3 -0.153 3.787 3.960 -0.034 0.000 0.214 111 G C 1.464 176.039 174.900 -0.542 0.000 1.176 111 G CA 0.325 44.855 45.100 -0.950 0.000 0.786 111 G HN 0.428 nan 8.290 nan 0.000 0.533 112 Q N -0.581 118.942 119.800 -0.462 0.000 2.112 112 Q HA -0.153 4.167 4.340 -0.034 0.000 0.206 112 Q C 2.763 178.685 176.000 -0.131 0.000 0.987 112 Q CA 1.669 57.358 55.803 -0.191 0.000 0.858 112 Q CB -0.327 28.297 28.738 -0.191 0.000 0.905 112 Q HN 0.532 nan 8.270 nan 0.000 0.420 113 C N 0.300 119.537 119.300 -0.104 0.000 2.473 113 C HA -0.116 4.324 4.460 -0.034 0.000 0.279 113 C C 2.493 177.406 174.990 -0.129 0.000 1.250 113 C CA 0.413 59.398 59.018 -0.054 0.000 1.713 113 C CB -0.812 27.019 27.740 0.152 0.000 2.066 113 C HN 0.536 nan 8.230 nan 0.000 0.474 114 Q N 0.214 119.953 119.800 -0.102 0.000 2.308 114 Q HA -0.154 4.166 4.340 -0.034 0.000 0.209 114 Q C 2.025 177.976 176.000 -0.082 0.000 0.985 114 Q CA 1.143 56.894 55.803 -0.086 0.000 0.881 114 Q CB -0.529 28.144 28.738 -0.109 0.000 0.917 114 Q HN 0.561 nan 8.270 nan 0.000 0.443 115 L N 0.451 121.621 121.223 -0.088 0.000 2.044 115 L HA -0.093 4.227 4.340 -0.034 0.000 0.205 115 L C 2.158 178.961 176.870 -0.113 0.000 1.075 115 L CA 1.650 56.469 54.840 -0.035 0.000 0.747 115 L CB -0.292 41.810 42.059 0.073 0.000 0.903 115 L HN 0.081 nan 8.230 nan 0.000 0.435 116 R N -0.973 119.361 120.500 -0.276 0.000 2.236 116 R HA 0.040 4.360 4.340 -0.034 0.000 0.208 116 R C 1.651 177.788 176.300 -0.271 0.000 1.036 116 R CA 0.468 56.318 56.100 -0.418 0.000 1.001 116 R CB -0.215 29.441 30.300 -1.074 0.000 0.896 116 R HN 0.320 nan 8.270 nan 0.000 0.464 117 L N 1.508 122.624 121.223 -0.178 0.000 2.645 117 L HA 0.058 4.378 4.340 -0.034 0.000 0.235 117 L C 0.048 176.905 176.870 -0.023 0.000 1.150 117 L CA 0.180 54.997 54.840 -0.039 0.000 0.911 117 L CB -0.256 41.804 42.059 0.002 0.000 1.077 117 L HN 0.101 nan 8.230 nan 0.000 0.438 118 K N 0.246 120.622 120.400 -0.040 0.000 3.177 118 K HA -0.216 4.084 4.320 -0.034 0.000 0.266 118 K C 0.264 176.861 176.600 -0.005 0.000 0.937 118 K CA 0.683 56.960 56.287 -0.016 0.000 0.702 118 K CB -1.593 30.904 32.500 -0.005 0.000 1.365 118 K HN 0.391 nan 8.250 nan 0.000 0.466 119 A N 0.538 123.353 122.820 -0.009 0.000 3.258 119 A HA 0.340 4.640 4.320 -0.034 0.000 0.318 119 A C -1.296 176.288 177.584 0.000 0.000 0.990 119 A CA -0.911 51.124 52.037 -0.002 0.000 0.885 119 A CB 0.522 19.519 19.000 -0.004 0.000 1.090 119 A HN 0.022 nan 8.150 nan 0.000 0.479 120 P HA -0.123 nan 4.420 nan 0.000 0.228 120 P C 1.251 178.573 177.300 0.037 0.000 1.151 120 P CA 0.456 63.578 63.100 0.036 0.000 0.770 120 P CB 0.291 32.015 31.700 0.040 0.000 0.786 121 L N 0.290 121.525 121.223 0.021 0.000 2.072 121 L HA -0.036 4.284 4.340 -0.034 0.000 0.205 121 L C 2.304 179.178 176.870 0.006 0.000 1.079 121 L CA 1.827 56.679 54.840 0.020 0.000 0.752 121 L CB -1.164 40.904 42.059 0.015 0.000 0.906 121 L HN 0.039 nan 8.230 nan 0.000 0.436 122 K N -0.424 119.969 120.400 -0.011 0.000 2.148 122 K HA -0.079 4.221 4.320 -0.034 0.000 0.204 122 K C 2.101 178.652 176.600 -0.083 0.000 1.050 122 K CA 1.209 57.474 56.287 -0.037 0.000 0.942 122 K CB -0.068 32.410 32.500 -0.037 0.000 0.724 122 K HN 0.237 nan 8.250 nan 0.000 0.446 123 A N 1.962 124.739 122.820 -0.071 0.000 1.898 123 A HA -0.182 4.118 4.320 -0.034 0.000 0.216 123 A C 2.075 179.606 177.584 -0.088 0.000 1.181 123 A CA 1.448 53.400 52.037 -0.142 0.000 0.620 123 A CB -0.325 18.681 19.000 0.010 0.000 0.819 123 A HN 0.176 nan 8.150 nan 0.000 0.442 124 K N -0.367 120.085 120.400 0.087 0.000 2.057 124 K HA -0.182 4.118 4.320 -0.034 0.000 0.207 124 K C 1.995 178.656 176.600 0.101 0.000 1.049 124 K CA 1.655 58.051 56.287 0.182 0.000 0.931 124 K CB -0.159 32.414 32.500 0.121 0.000 0.714 124 K HN 0.617 nan 8.250 nan 0.000 0.440 125 E N -0.181 120.027 120.200 0.014 0.000 2.110 125 E HA -0.199 4.131 4.350 -0.034 0.000 0.193 125 E C 2.095 178.666 176.600 -0.048 0.000 0.988 125 E CA 1.222 57.622 56.400 -0.001 0.000 0.804 125 E CB -0.012 29.684 29.700 -0.008 0.000 0.745 125 E HN 0.417 nan 8.360 nan 0.000 0.458 126 C N -0.046 119.144 119.300 -0.183 0.000 2.432 126 C HA -0.134 4.306 4.460 -0.034 0.000 0.277 126 C C 2.321 177.168 174.990 -0.238 0.000 1.249 126 C CA 0.599 59.441 59.018 -0.292 0.000 1.725 126 C CB -1.119 26.300 27.740 -0.536 0.000 2.028 126 C HN 0.402 nan 8.230 nan 0.000 0.477 127 F N 0.934 120.869 119.950 -0.024 0.000 2.113 127 F HA -0.126 4.375 4.527 -0.044 0.000 0.297 127 F C 2.487 178.295 175.800 0.014 0.000 1.103 127 F CA 1.511 59.520 58.000 0.014 0.000 1.248 127 F CB -0.660 38.362 39.000 0.038 0.000 0.999 127 F HN 0.257 nan 8.300 nan 0.000 0.475 128 E N 0.284 120.598 120.200 0.190 0.000 2.118 128 E HA -0.246 4.083 4.350 -0.034 0.000 0.195 128 E C 2.041 178.674 176.600 0.054 0.000 0.992 128 E CA 1.094 57.553 56.400 0.099 0.000 0.804 128 E CB -0.260 29.486 29.700 0.076 0.000 0.741 128 E HN 0.250 nan 8.360 nan 0.000 0.458 129 L N -0.030 121.226 121.223 0.054 0.000 2.109 129 L HA -0.118 4.202 4.340 -0.034 0.000 0.207 129 L C 2.081 178.933 176.870 -0.029 0.000 1.086 129 L CA 1.062 55.942 54.840 0.066 0.000 0.760 129 L CB -0.028 42.082 42.059 0.085 0.000 0.910 129 L HN -0.031 nan 8.230 nan 0.000 0.437 130 V N -0.400 119.498 119.914 -0.027 0.000 2.358 130 V HA -0.291 3.809 4.120 -0.034 0.000 0.246 130 V C 2.418 178.429 176.094 -0.139 0.000 1.047 130 V CA 2.049 64.288 62.300 -0.101 0.000 1.035 130 V CB -0.414 31.445 31.823 0.060 0.000 0.658 130 V HN 0.374 nan 8.190 nan 0.000 0.452 131 I N -0.209 120.331 120.570 -0.050 0.000 2.286 131 I HA -0.308 3.841 4.170 -0.034 0.000 0.248 131 I C 2.595 178.636 176.117 -0.128 0.000 1.115 131 I CA 1.841 63.103 61.300 -0.063 0.000 1.392 131 I CB -0.218 37.773 38.000 -0.015 0.000 1.065 131 I HN 0.403 nan 8.210 nan 0.000 0.418 132 Q N -0.265 119.433 119.800 -0.170 0.000 2.269 132 Q HA -0.147 4.172 4.340 -0.034 0.000 0.201 132 Q C 1.410 177.125 176.000 -0.474 0.000 0.946 132 Q CA 1.336 56.959 55.803 -0.300 0.000 0.877 132 Q CB 0.240 28.784 28.738 -0.323 0.000 0.963 132 Q HN 0.608 nan 8.270 nan 0.000 0.472 133 H N -1.630 117.246 119.070 -0.323 0.000 3.255 133 H HA 0.277 4.812 4.556 -0.036 0.000 0.256 133 H C -0.119 174.956 175.328 -0.422 0.000 1.049 133 H CA 0.027 55.843 56.048 -0.386 0.000 1.202 133 H CB 1.112 30.567 29.762 -0.511 0.000 1.497 133 H HN -0.024 nan 8.280 nan 0.000 0.503 134 S N 0.195 115.686 115.700 -0.348 0.000 2.580 134 S HA 0.094 4.544 4.470 -0.034 0.000 0.274 134 S C 0.764 175.340 174.600 -0.040 0.000 1.329 134 S CA -0.368 57.744 58.200 -0.147 0.000 1.036 134 S CB 0.512 63.651 63.200 -0.101 0.000 0.919 134 S HN 0.476 nan 8.310 nan 0.000 0.515 135 N N 1.345 120.063 118.700 0.030 0.000 2.184 135 N HA 0.136 4.856 4.740 -0.034 0.000 0.206 135 N C -1.005 174.515 175.510 0.017 0.000 1.151 135 N CA -0.162 52.901 53.050 0.022 0.000 0.878 135 N CB 0.385 38.898 38.487 0.045 0.000 1.014 135 N HN 0.512 nan 8.380 nan 0.000 0.512 136 D N 1.230 121.640 120.400 0.015 0.000 2.359 136 D HA -0.022 4.597 4.640 -0.034 0.000 0.250 136 D C 0.896 177.179 176.300 -0.029 0.000 1.264 136 D CA 0.217 54.216 54.000 -0.002 0.000 0.911 136 D CB 0.979 41.776 40.800 -0.005 0.000 1.056 136 D HN 0.089 nan 8.370 nan 0.000 0.499 137 E N 3.645 123.831 120.200 -0.023 0.000 2.153 137 E HA -0.182 4.148 4.350 -0.034 0.000 0.194 137 E C 1.689 178.262 176.600 -0.044 0.000 0.988 137 E CA 1.170 57.551 56.400 -0.031 0.000 0.811 137 E CB 0.099 29.787 29.700 -0.020 0.000 0.746 137 E HN 0.468 nan 8.360 nan 0.000 0.466 138 K N -0.206 120.167 120.400 -0.045 0.000 2.103 138 K HA -0.124 4.176 4.320 -0.034 0.000 0.204 138 K C 2.080 178.612 176.600 -0.113 0.000 1.052 138 K CA 1.145 57.395 56.287 -0.060 0.000 0.945 138 K CB -0.186 32.288 32.500 -0.043 0.000 0.722 138 K HN 0.243 nan 8.250 nan 0.000 0.443 139 L N 1.736 122.876 121.223 -0.139 0.000 2.109 139 L HA -0.069 4.251 4.340 -0.034 0.000 0.207 139 L C 1.987 178.723 176.870 -0.224 0.000 1.086 139 L CA 1.647 56.334 54.840 -0.256 0.000 0.760 139 L CB -0.238 41.686 42.059 -0.225 0.000 0.910 139 L HN 0.046 nan 8.230 nan 0.000 0.437 140 K N -0.349 119.977 120.400 -0.123 0.000 2.152 140 K HA -0.154 4.146 4.320 -0.034 0.000 0.206 140 K C 2.076 178.634 176.600 -0.069 0.000 1.048 140 K CA 1.823 58.062 56.287 -0.081 0.000 0.933 140 K CB -0.273 32.190 32.500 -0.062 0.000 0.721 140 K HN 0.410 nan 8.250 nan 0.000 0.447 141 I N 1.126 121.650 120.570 -0.076 0.000 2.179 141 I HA -0.308 3.841 4.170 -0.034 0.000 0.242 141 I C 2.166 178.254 176.117 -0.048 0.000 1.088 141 I CA 1.365 62.632 61.300 -0.054 0.000 1.357 141 I CB -0.189 37.783 38.000 -0.047 0.000 1.051 141 I HN 0.145 nan 8.210 nan 0.000 0.409 142 K N 0.923 121.259 120.400 -0.107 0.000 2.032 142 K HA -0.190 4.110 4.320 -0.034 0.000 0.209 142 K C 2.262 178.900 176.600 0.064 0.000 1.048 142 K CA 1.720 57.963 56.287 -0.073 0.000 0.927 142 K CB -0.334 31.935 32.500 -0.384 0.000 0.712 142 K HN 0.310 nan 8.250 nan 0.000 0.441 143 A N 1.219 124.038 122.820 -0.001 0.000 1.902 143 A HA -0.246 4.053 4.320 -0.034 0.000 0.217 143 A C 2.177 179.798 177.584 0.062 0.000 1.181 143 A CA 1.713 53.870 52.037 0.200 0.000 0.623 143 A CB -0.499 18.654 19.000 0.254 0.000 0.818 143 A HN 0.272 nan 8.150 nan 0.000 0.443 144 Q N 0.232 120.050 119.800 0.029 0.000 2.046 144 Q HA -0.098 4.222 4.340 -0.034 0.000 0.200 144 Q C 2.189 178.179 176.000 -0.017 0.000 0.975 144 Q CA 2.256 58.061 55.803 0.004 0.000 0.836 144 Q CB -0.571 28.164 28.738 -0.006 0.000 0.896 144 Q HN 0.513 nan 8.270 nan 0.000 0.428 145 S N -0.573 115.126 115.700 -0.001 0.000 2.400 145 S HA -0.162 4.288 4.470 -0.034 0.000 0.232 145 S C 1.510 176.073 174.600 -0.061 0.000 1.025 145 S CA 1.239 59.429 58.200 -0.016 0.000 0.993 145 S CB -0.466 62.740 63.200 0.010 0.000 0.808 145 S HN 0.459 nan 8.310 nan 0.000 0.478 146 Y N 1.459 121.612 120.300 -0.246 0.000 2.220 146 Y HA 0.028 4.557 4.550 -0.034 0.000 0.291 146 Y C 2.083 177.737 175.900 -0.410 0.000 1.129 146 Y CA 0.791 58.626 58.100 -0.441 0.000 1.161 146 Y CB -0.426 37.437 38.460 -0.995 0.000 0.997 146 Y HN 0.148 nan 8.280 nan 0.000 0.522 147 L N -0.361 120.738 121.223 -0.206 0.000 2.013 147 L HA -0.300 4.020 4.340 -0.034 0.000 0.212 147 L C 1.982 178.814 176.870 -0.064 0.000 1.073 147 L CA 1.602 56.390 54.840 -0.085 0.000 0.753 147 L CB -0.493 41.561 42.059 -0.008 0.000 0.890 147 L HN 0.202 nan 8.230 nan 0.000 0.432 148 D N -0.166 120.192 120.400 -0.070 0.000 2.144 148 D HA -0.132 4.488 4.640 -0.034 0.000 0.200 148 D C 2.124 178.377 176.300 -0.079 0.000 0.978 148 D CA 1.476 55.440 54.000 -0.060 0.000 0.833 148 D CB 0.015 40.783 40.800 -0.053 0.000 0.961 148 D HN 0.332 nan 8.370 nan 0.000 0.470 149 A N 0.167 122.911 122.820 -0.127 0.000 2.167 149 A HA 0.006 4.305 4.320 -0.034 0.000 0.214 149 A C 2.227 179.735 177.584 -0.127 0.000 1.151 149 A CA 0.298 52.245 52.037 -0.151 0.000 0.735 149 A CB -0.348 18.504 19.000 -0.247 0.000 0.802 149 A HN 0.165 nan 8.150 nan 0.000 0.467 150 I N -0.121 120.389 120.570 -0.100 0.000 2.235 150 I HA -0.270 3.880 4.170 -0.034 0.000 0.241 150 I C 2.757 178.856 176.117 -0.031 0.000 1.085 150 I CA 1.620 62.890 61.300 -0.050 0.000 1.378 150 I CB -0.559 37.439 38.000 -0.003 0.000 1.076 150 I HN 0.554 nan 8.210 nan 0.000 0.415 151 Q N 0.309 120.094 119.800 -0.025 0.000 2.291 151 Q HA -0.085 4.234 4.340 -0.034 0.000 0.205 151 Q C 0.007 175.992 176.000 -0.024 0.000 0.970 151 Q CA 0.919 56.712 55.803 -0.016 0.000 0.876 151 Q CB -0.464 28.268 28.738 -0.009 0.000 0.935 151 Q HN 0.269 nan 8.270 nan 0.000 0.455 152 D N 1.627 122.005 120.400 -0.037 0.000 2.367 152 D HA 0.166 4.786 4.640 -0.034 0.000 0.255 152 D C -0.573 175.704 176.300 -0.038 0.000 1.300 152 D CA 0.008 53.985 54.000 -0.038 0.000 0.959 152 D CB 0.134 40.905 40.800 -0.049 0.000 1.064 152 D HN 0.128 nan 8.370 nan 0.000 0.509 153 I N 1.475 122.028 120.570 -0.028 0.000 8.032 153 I HA -0.336 3.814 4.170 -0.034 0.000 0.126 153 I C 0.373 176.476 176.117 -0.023 0.000 1.845 153 I CA 0.219 61.504 61.300 -0.024 0.000 2.048 153 I CB -0.626 37.358 38.000 -0.027 0.000 3.748 153 I HN 0.337 nan 8.210 nan 0.000 0.173 154 K N 0.000 120.391 120.400 -0.015 0.000 2.780 154 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 154 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 154 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543