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 3d48_1_P DATA FIRST_RESID 13 DATA SEQUENCE VTLRDLFDRA VVLSHYIHNL SSEMFSEFDK XXXXXXGFIT KAINScHTSS DATA SEQUENCE LATPEDKEQA QQMNQKDFLS LIVSILRSWN EPLYHLVTEV RXXXXXXXAI DATA SEQUENCE LSKAVEIEEQ TKRLLERMEL IVSQVXXXXX XXXIYPVWSG LPSLQMADEE DATA SEQUENCE SRLSAYYNLL HcLRRDSHKI DNYLKLLKCR IIHNNN 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.086 176.094 -0.014 0.000 1.182 13 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 13 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 14 T N 1.788 116.338 114.554 -0.008 0.000 2.851 14 T HA 0.424 4.773 4.350 -0.000 0.000 0.298 14 T C 0.953 175.659 174.700 0.010 0.000 0.977 14 T CA 0.382 62.482 62.100 0.000 0.000 1.126 14 T CB 1.116 69.984 68.868 0.001 0.000 0.916 14 T HN 0.404 nan 8.240 nan 0.000 0.529 15 L N 4.497 125.735 121.223 0.026 0.000 2.137 15 L HA -0.034 4.306 4.340 -0.000 0.000 0.213 15 L C 2.262 179.224 176.870 0.154 0.000 1.085 15 L CA 1.846 56.730 54.840 0.074 0.000 0.760 15 L CB -0.775 41.345 42.059 0.101 0.000 0.893 15 L HN 0.743 nan 8.230 nan 0.000 0.434 16 R N -0.558 119.994 120.500 0.086 0.000 0.912 16 R HA -0.124 4.216 4.340 -0.000 0.000 0.066 16 R C 1.700 178.044 176.300 0.074 0.000 0.470 16 R CA 1.294 57.436 56.100 0.070 0.000 2.088 16 R CB -0.608 29.695 30.300 0.005 0.000 0.483 16 R HN 0.272 nan 8.270 nan 0.000 0.789 17 D N -0.521 119.901 120.400 0.037 0.000 7.648 17 D HA -0.325 4.314 4.640 -0.000 0.000 0.223 17 D C 1.629 177.942 176.300 0.022 0.000 2.149 17 D CA 2.369 56.384 54.000 0.024 0.000 0.379 17 D CB -0.372 40.431 40.800 0.006 0.000 0.319 17 D HN 0.327 nan 8.370 nan 0.000 1.128 18 L N -0.898 120.330 121.223 0.009 0.000 2.022 18 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 18 L C 2.512 179.349 176.870 -0.055 0.000 1.076 18 L CA 0.658 55.464 54.840 -0.058 0.000 0.749 18 L CB -0.454 41.523 42.059 -0.137 0.000 0.903 18 L HN -0.051 nan 8.230 nan 0.000 0.439 19 F N 1.237 121.176 119.950 -0.019 0.000 2.087 19 F HA -0.328 4.198 4.527 -0.001 0.000 0.299 19 F C 2.487 178.284 175.800 -0.005 0.000 1.100 19 F CA 1.771 59.761 58.000 -0.017 0.000 1.226 19 F CB -0.675 38.309 39.000 -0.028 0.000 0.983 19 F HN 0.254 nan 8.300 nan 0.000 0.479 20 D N -0.606 119.914 120.400 0.201 0.000 2.123 20 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 20 D C 2.429 178.775 176.300 0.076 0.000 0.992 20 D CA 0.917 54.987 54.000 0.116 0.000 0.833 20 D CB -0.434 40.410 40.800 0.074 0.000 0.954 20 D HN 0.175 nan 8.370 nan 0.000 0.455 21 R N 0.957 121.488 120.500 0.051 0.000 2.075 21 R HA -0.018 4.321 4.340 -0.000 0.000 0.232 21 R C 2.177 178.494 176.300 0.028 0.000 1.126 21 R CA 1.100 57.213 56.100 0.022 0.000 0.963 21 R CB -0.529 29.770 30.300 -0.001 0.000 0.858 21 R HN 0.146 nan 8.270 nan 0.000 0.435 22 A N 0.349 123.185 122.820 0.025 0.000 1.834 22 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 22 A C 2.374 179.997 177.584 0.065 0.000 1.203 22 A CA 1.950 54.001 52.037 0.023 0.000 0.621 22 A CB -1.069 17.920 19.000 -0.019 0.000 0.841 22 A HN 0.128 nan 8.150 nan 0.000 0.446 23 V N -0.008 119.968 119.914 0.102 0.000 2.313 23 V HA -0.319 3.800 4.120 -0.000 0.000 0.253 23 V C 2.589 178.740 176.094 0.095 0.000 1.070 23 V CA 2.275 64.634 62.300 0.099 0.000 1.057 23 V CB -1.055 30.827 31.823 0.098 0.000 0.653 23 V HN 0.395 nan 8.190 nan 0.000 0.450 24 V N -0.574 119.381 119.914 0.068 0.000 2.332 24 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 24 V C 2.245 178.408 176.094 0.116 0.000 1.055 24 V CA 2.139 64.470 62.300 0.052 0.000 1.038 24 V CB -0.588 31.241 31.823 0.011 0.000 0.651 24 V HN 0.451 nan 8.190 nan 0.000 0.450 25 L N 0.560 121.846 121.223 0.105 0.000 2.044 25 L HA -0.132 4.207 4.340 -0.000 0.000 0.205 25 L C 2.809 179.755 176.870 0.127 0.000 1.075 25 L CA 1.728 56.648 54.840 0.134 0.000 0.747 25 L CB -0.694 41.410 42.059 0.077 0.000 0.903 25 L HN 0.550 nan 8.230 nan 0.000 0.435 26 S N -1.024 114.727 115.700 0.084 0.000 2.351 26 S HA -0.352 4.118 4.470 -0.000 0.000 0.220 26 S C 1.914 176.555 174.600 0.068 0.000 1.035 26 S CA 1.620 59.842 58.200 0.038 0.000 1.031 26 S CB -0.988 62.220 63.200 0.014 0.000 0.928 26 S HN 0.546 nan 8.310 nan 0.000 0.433 27 H N 0.151 119.236 119.070 0.026 0.000 2.357 27 H HA -0.228 4.328 4.556 -0.000 0.000 0.296 27 H C 2.063 177.456 175.328 0.108 0.000 1.108 27 H CA 2.175 58.255 56.048 0.053 0.000 1.273 27 H CB -0.501 29.291 29.762 0.049 0.000 1.367 27 H HN 0.548 nan 8.280 nan 0.000 0.498 28 Y N 0.275 120.687 120.300 0.186 0.000 2.314 28 Y HA -0.055 4.494 4.550 -0.000 0.000 0.293 28 Y C 2.033 177.935 175.900 0.003 0.000 1.129 28 Y CA 1.192 59.362 58.100 0.117 0.000 1.201 28 Y CB -0.314 38.192 38.460 0.076 0.000 0.999 28 Y HN 0.287 nan 8.280 nan 0.000 0.541 29 I N -0.681 119.803 120.570 -0.143 0.000 2.233 29 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 29 I C 2.373 178.351 176.117 -0.232 0.000 1.093 29 I CA 1.647 62.788 61.300 -0.265 0.000 1.380 29 I CB -0.496 37.400 38.000 -0.172 0.000 1.067 29 I HN 0.187 nan 8.210 nan 0.000 0.413 30 H N 1.215 120.145 119.070 -0.234 0.000 2.422 30 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 30 H C 1.998 177.202 175.328 -0.207 0.000 1.098 30 H CA 1.673 57.579 56.048 -0.238 0.000 1.315 30 H CB -0.134 29.475 29.762 -0.255 0.000 1.382 30 H HN 0.221 nan 8.280 nan 0.000 0.523 31 N N -0.083 118.372 118.700 -0.408 0.000 2.106 31 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 31 N C 2.045 177.374 175.510 -0.303 0.000 1.029 31 N CA 1.329 54.165 53.050 -0.356 0.000 0.848 31 N CB -0.098 38.316 38.487 -0.123 0.000 1.007 31 N HN 0.357 nan 8.380 nan 0.000 0.423 32 L N 1.026 122.065 121.223 -0.308 0.000 2.046 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 32 L C 2.596 179.337 176.870 -0.216 0.000 1.077 32 L CA 1.372 56.056 54.840 -0.259 0.000 0.747 32 L CB -0.513 41.333 42.059 -0.355 0.000 0.896 32 L HN 0.231 nan 8.230 nan 0.000 0.432 33 S N -1.663 113.879 115.700 -0.263 0.000 2.383 33 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 33 S C 2.099 176.612 174.600 -0.145 0.000 1.026 33 S CA 1.081 59.160 58.200 -0.201 0.000 0.981 33 S CB -0.388 62.673 63.200 -0.232 0.000 0.818 33 S HN 0.306 nan 8.310 nan 0.000 0.472 34 S N 2.631 118.165 115.700 -0.276 0.000 2.365 34 S HA -0.196 4.274 4.470 -0.000 0.000 0.221 34 S C 1.961 176.569 174.600 0.014 0.000 1.037 34 S CA 1.907 60.013 58.200 -0.157 0.000 1.060 34 S CB -0.589 62.441 63.200 -0.283 0.000 0.974 34 S HN 0.757 nan 8.310 nan 0.000 0.427 35 E N 0.671 120.844 120.200 -0.045 0.000 2.106 35 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 35 E C 2.109 178.724 176.600 0.025 0.000 0.984 35 E CA 0.842 57.241 56.400 -0.001 0.000 0.806 35 E CB -0.214 29.472 29.700 -0.024 0.000 0.750 35 E HN 0.452 nan 8.360 nan 0.000 0.458 36 M N 0.471 120.079 119.600 0.013 0.000 2.067 36 M HA -0.169 4.310 4.480 -0.000 0.000 0.260 36 M C 2.197 178.558 176.300 0.102 0.000 1.069 36 M CA 1.522 56.843 55.300 0.035 0.000 1.117 36 M CB -0.132 32.462 32.600 -0.009 0.000 1.334 36 M HN 0.178 nan 8.290 nan 0.000 0.407 37 F N 0.412 120.357 119.950 -0.008 0.000 2.095 37 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 37 F C 2.612 178.482 175.800 0.116 0.000 1.104 37 F CA 2.143 60.169 58.000 0.043 0.000 1.232 37 F CB -0.854 38.124 39.000 -0.037 0.000 0.987 37 F HN 0.293 nan 8.300 nan 0.000 0.475 38 S N 0.050 115.767 115.700 0.029 0.000 2.378 38 S HA -0.337 4.133 4.470 -0.000 0.000 0.221 38 S C 2.124 176.660 174.600 -0.107 0.000 1.037 38 S CA 1.846 60.009 58.200 -0.062 0.000 1.069 38 S CB -0.830 62.415 63.200 0.076 0.000 1.006 38 S HN 0.599 nan 8.310 nan 0.000 0.423 39 E N 0.059 120.244 120.200 -0.026 0.000 2.160 39 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 39 E C 1.720 178.308 176.600 -0.020 0.000 0.991 39 E CA 1.288 57.676 56.400 -0.021 0.000 0.810 39 E CB -0.714 28.992 29.700 0.009 0.000 0.742 39 E HN 0.620 nan 8.360 nan 0.000 0.466 40 F N 1.543 121.405 119.950 -0.147 0.000 2.115 40 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 40 F C 0.587 176.294 175.800 -0.156 0.000 1.092 40 F CA 1.453 59.369 58.000 -0.141 0.000 1.245 40 F CB -0.315 38.607 39.000 -0.129 0.000 0.995 40 F HN -0.111 nan 8.300 nan 0.000 0.481 41 D N 2.879 123.060 120.400 -0.365 0.000 2.385 41 D HA 0.236 4.876 4.640 -0.000 0.000 0.260 41 D C -0.404 175.767 176.300 -0.216 0.000 1.326 41 D CA 0.733 54.541 54.000 -0.320 0.000 1.023 41 D CB -0.201 40.461 40.800 -0.230 0.000 1.083 41 D HN 0.366 nan 8.370 nan 0.000 0.517 50 F N 1.118 120.868 119.950 -0.333 0.000 2.569 50 F HA 0.184 4.712 4.527 0.001 0.000 0.295 50 F C 2.403 177.925 175.800 -0.462 0.000 1.115 50 F CA -0.018 57.686 58.000 -0.494 0.000 1.450 50 F CB -0.021 38.460 39.000 -0.865 0.000 1.107 50 F HN 0.404 nan 8.300 nan 0.000 0.563 51 I N -0.454 120.010 120.570 -0.177 0.000 2.530 51 I HA -0.264 3.906 4.170 -0.000 0.000 0.257 51 I C 2.432 178.573 176.117 0.040 0.000 1.179 51 I CA 1.430 62.775 61.300 0.076 0.000 1.440 51 I CB -1.621 36.475 38.000 0.159 0.000 1.087 51 I HN 0.082 nan 8.210 nan 0.000 0.440 52 T N -0.028 114.520 114.554 -0.010 0.000 2.904 52 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 52 T C 1.813 176.527 174.700 0.024 0.000 1.059 52 T CA 1.336 63.435 62.100 -0.001 0.000 1.137 52 T CB -0.005 68.841 68.868 -0.035 0.000 0.879 52 T HN 0.345 nan 8.240 nan 0.000 0.467 53 K N 0.318 120.744 120.400 0.043 0.000 2.400 53 K HA 0.318 4.638 4.320 -0.000 0.000 0.194 53 K C 2.228 178.890 176.600 0.104 0.000 1.033 53 K CA 0.467 56.801 56.287 0.079 0.000 1.021 53 K CB 0.131 32.696 32.500 0.108 0.000 0.808 53 K HN 0.222 nan 8.250 nan 0.000 0.505 54 A N 1.471 124.350 122.820 0.098 0.000 2.066 54 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 54 A C 0.797 178.400 177.584 0.031 0.000 1.157 54 A CA 0.358 52.419 52.037 0.040 0.000 0.670 54 A CB -0.280 18.627 19.000 -0.155 0.000 0.804 54 A HN 0.073 nan 8.150 nan 0.000 0.453 55 I N 1.879 122.480 120.570 0.052 0.000 2.821 55 I HA -0.112 4.057 4.170 -0.000 0.000 0.294 55 I C 0.196 176.366 176.117 0.088 0.000 1.210 55 I CA 0.563 61.910 61.300 0.079 0.000 1.430 55 I CB -1.351 36.686 38.000 0.061 0.000 1.356 55 I HN 0.532 nan 8.210 nan 0.000 0.563 56 N N 2.985 121.745 118.700 0.100 0.000 2.681 56 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 56 N C 0.825 176.398 175.510 0.105 0.000 1.133 56 N CA 1.097 54.203 53.050 0.092 0.000 0.732 56 N CB -1.369 37.158 38.487 0.067 0.000 1.107 56 N HN 0.810 nan 8.380 nan 0.000 0.559 57 S N -1.914 113.868 115.700 0.137 0.000 2.671 57 S HA 0.263 4.733 4.470 -0.000 0.000 0.220 57 S C 0.674 175.383 174.600 0.182 0.000 0.951 57 S CA -0.373 57.919 58.200 0.153 0.000 0.932 57 S CB -0.001 63.303 63.200 0.173 0.000 0.777 57 S HN 0.384 nan 8.310 nan 0.000 0.508 58 c N 2.750 121.444 118.600 0.157 0.000 2.355 58 c HA 0.547 5.116 4.570 -0.000 0.000 0.332 58 c C 1.619 175.749 174.090 0.066 0.000 1.255 58 c CA -0.770 55.637 56.329 0.130 0.000 1.792 58 c CB 0.440 43.006 42.510 0.094 0.000 2.300 58 c HN 0.810 nan 8.230 nan 0.000 0.515 59 H N 0.017 119.144 119.070 0.095 0.000 2.521 59 H HA -0.078 4.478 4.556 -0.000 0.000 0.286 59 H C 1.614 176.974 175.328 0.054 0.000 1.034 59 H CA 1.706 57.796 56.048 0.070 0.000 1.278 59 H CB -0.429 29.396 29.762 0.105 0.000 1.386 59 H HN 0.665 nan 8.280 nan 0.000 0.567 60 T N -2.957 111.349 114.554 -0.413 0.000 3.113 60 T HA 0.055 4.405 4.350 -0.000 0.000 0.256 60 T C 1.852 176.544 174.700 -0.013 0.000 1.131 60 T CA 0.401 62.412 62.100 -0.148 0.000 1.074 60 T CB -0.379 68.425 68.868 -0.106 0.000 0.944 60 T HN 0.341 nan 8.240 nan 0.000 0.516 61 S N 2.547 118.248 115.700 0.002 0.000 2.407 61 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 61 S C 2.418 177.041 174.600 0.037 0.000 1.036 61 S CA 1.692 59.912 58.200 0.033 0.000 1.013 61 S CB -0.668 62.560 63.200 0.046 0.000 0.820 61 S HN 0.905 nan 8.310 nan 0.000 0.476 62 S N 1.194 116.919 115.700 0.042 0.000 2.382 62 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 62 S C 0.817 175.440 174.600 0.039 0.000 1.027 62 S CA 0.315 58.540 58.200 0.041 0.000 0.991 62 S CB -0.602 62.627 63.200 0.047 0.000 0.823 62 S HN 0.228 nan 8.310 nan 0.000 0.469 63 L N 2.265 123.517 121.223 0.049 0.000 2.499 63 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 63 L C 0.830 177.718 176.870 0.031 0.000 1.234 63 L CA -0.139 54.730 54.840 0.048 0.000 0.839 63 L CB -0.322 41.780 42.059 0.071 0.000 1.104 63 L HN 0.374 nan 8.230 nan 0.000 0.500 64 A N 2.054 124.882 122.820 0.013 0.000 3.126 64 A HA 0.390 4.710 4.320 -0.000 0.000 0.268 64 A C 0.456 178.016 177.584 -0.039 0.000 1.605 64 A CA -0.213 51.817 52.037 -0.012 0.000 1.305 64 A CB -1.102 17.883 19.000 -0.025 0.000 1.160 64 A HN 0.752 nan 8.150 nan 0.000 0.609 65 T N -0.657 113.897 114.554 -0.000 0.000 2.889 65 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 65 T C -2.721 171.968 174.700 -0.019 0.000 0.995 65 T CA -1.921 60.181 62.100 0.003 0.000 1.092 65 T CB 0.857 69.822 68.868 0.161 0.000 0.954 65 T HN 0.221 nan 8.240 nan 0.000 0.506 66 P HA 0.222 nan 4.420 nan 0.000 0.271 66 P C 0.304 177.665 177.300 0.103 0.000 1.216 66 P CA -0.389 62.663 63.100 -0.080 0.000 0.771 66 P CB 0.442 31.985 31.700 -0.261 0.000 0.864 67 E N 0.408 120.649 120.200 0.069 0.000 2.498 67 E HA 0.153 4.503 4.350 -0.000 0.000 0.203 67 E C -0.396 176.253 176.600 0.081 0.000 1.013 67 E CA -0.069 56.382 56.400 0.085 0.000 0.927 67 E CB 0.318 30.047 29.700 0.048 0.000 1.012 67 E HN 0.417 nan 8.360 nan 0.000 0.482 68 D N 0.754 121.205 120.400 0.085 0.000 2.581 68 D HA 0.095 4.735 4.640 -0.000 0.000 0.232 68 D C 0.420 176.779 176.300 0.099 0.000 1.143 68 D CA -0.616 53.429 54.000 0.074 0.000 0.881 68 D CB 2.160 42.988 40.800 0.046 0.000 1.500 68 D HN -0.200 nan 8.370 nan 0.000 0.458 69 K N 0.572 121.024 120.400 0.087 0.000 2.063 69 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 69 K C 0.839 177.484 176.600 0.075 0.000 1.048 69 K CA 1.658 57.999 56.287 0.090 0.000 0.928 69 K CB 0.187 32.725 32.500 0.064 0.000 0.713 69 K HN 0.256 nan 8.250 nan 0.000 0.442 70 E N 0.226 120.458 120.200 0.053 0.000 2.347 70 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 70 E C 1.749 178.368 176.600 0.031 0.000 1.008 70 E CA 0.936 57.358 56.400 0.038 0.000 0.852 70 E CB 0.152 29.868 29.700 0.027 0.000 0.783 70 E HN 0.426 nan 8.360 nan 0.000 0.505 71 Q N -0.568 119.250 119.800 0.029 0.000 2.396 71 Q HA 0.247 4.587 4.340 -0.000 0.000 0.220 71 Q C 2.096 178.082 176.000 -0.023 0.000 0.900 71 Q CA 0.554 56.353 55.803 -0.005 0.000 0.925 71 Q CB 0.232 28.958 28.738 -0.020 0.000 1.065 71 Q HN 0.286 nan 8.270 nan 0.000 0.535 72 A N 1.308 124.159 122.820 0.052 0.000 1.902 72 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 72 A C 1.951 179.685 177.584 0.250 0.000 1.181 72 A CA 1.382 53.533 52.037 0.190 0.000 0.623 72 A CB -0.354 18.847 19.000 0.335 0.000 0.818 72 A HN 0.294 nan 8.150 nan 0.000 0.443 73 Q N -1.412 118.471 119.800 0.138 0.000 2.119 73 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 73 Q C 2.109 178.155 176.000 0.077 0.000 0.972 73 Q CA 1.554 57.418 55.803 0.101 0.000 0.847 73 Q CB -0.111 28.663 28.738 0.061 0.000 0.903 73 Q HN 0.705 nan 8.270 nan 0.000 0.433 74 Q N 0.058 119.884 119.800 0.044 0.000 2.488 74 Q HA 0.047 4.387 4.340 -0.000 0.000 0.211 74 Q C 0.034 176.038 176.000 0.006 0.000 0.967 74 Q CA 0.395 56.208 55.803 0.018 0.000 0.926 74 Q CB 0.325 29.062 28.738 -0.001 0.000 0.992 74 Q HN 0.224 nan 8.270 nan 0.000 0.506 75 M N 1.625 121.235 119.600 0.015 0.000 2.114 75 M HA 0.286 4.765 4.480 -0.000 0.000 0.332 75 M C -0.852 175.519 176.300 0.118 0.000 1.014 75 M CA -0.781 54.506 55.300 -0.022 0.000 0.956 75 M CB 0.786 33.234 32.600 -0.254 0.000 1.551 75 M HN 0.057 nan 8.290 nan 0.000 0.427 76 N N 3.955 122.704 118.700 0.083 0.000 2.371 76 N HA -0.032 4.708 4.740 -0.000 0.000 0.243 76 N C 0.234 175.840 175.510 0.159 0.000 1.287 76 N CA 0.207 53.322 53.050 0.108 0.000 0.911 76 N CB 0.770 39.292 38.487 0.058 0.000 1.142 76 N HN 0.988 nan 8.380 nan 0.000 0.451 77 Q N 0.406 120.278 119.800 0.119 0.000 2.142 77 Q HA -0.283 4.057 4.340 -0.000 0.000 0.213 77 Q C 1.064 177.137 176.000 0.122 0.000 1.004 77 Q CA 2.389 58.256 55.803 0.107 0.000 0.883 77 Q CB 0.025 28.803 28.738 0.068 0.000 0.939 77 Q HN 0.572 nan 8.270 nan 0.000 0.413 78 K N 0.567 121.021 120.400 0.091 0.000 1.965 78 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 78 K C 1.650 178.301 176.600 0.085 0.000 1.046 78 K CA 1.889 58.220 56.287 0.074 0.000 0.944 78 K CB -0.653 31.877 32.500 0.049 0.000 0.726 78 K HN 0.241 nan 8.250 nan 0.000 0.441 79 D N -0.229 120.212 120.400 0.068 0.000 2.126 79 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 79 D C 1.812 178.156 176.300 0.072 0.000 1.001 79 D CA 1.104 55.127 54.000 0.039 0.000 0.841 79 D CB -0.377 40.416 40.800 -0.012 0.000 0.949 79 D HN 0.060 nan 8.370 nan 0.000 0.446 80 F N 0.608 120.530 119.950 -0.046 0.000 2.126 80 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 80 F C 2.263 178.037 175.800 -0.042 0.000 1.096 80 F CA 0.857 58.803 58.000 -0.089 0.000 1.255 80 F CB -0.415 38.527 39.000 -0.097 0.000 0.997 80 F HN -0.037 nan 8.300 nan 0.000 0.479 81 L N -1.324 120.042 121.223 0.240 0.000 2.156 81 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 81 L C 2.405 179.343 176.870 0.112 0.000 1.095 81 L CA 1.040 55.969 54.840 0.150 0.000 0.770 81 L CB -0.577 41.542 42.059 0.099 0.000 0.914 81 L HN 0.032 nan 8.230 nan 0.000 0.439 82 S N 0.026 115.783 115.700 0.095 0.000 2.343 82 S HA -0.176 4.293 4.470 -0.000 0.000 0.219 82 S C 1.902 176.556 174.600 0.091 0.000 1.033 82 S CA 0.879 59.125 58.200 0.077 0.000 1.014 82 S CB -0.392 62.844 63.200 0.061 0.000 0.915 82 S HN 0.190 nan 8.310 nan 0.000 0.435 83 L N 1.445 122.719 121.223 0.086 0.000 2.040 83 L HA -0.235 4.104 4.340 -0.000 0.000 0.228 83 L C 2.307 179.266 176.870 0.149 0.000 1.092 83 L CA 1.966 56.865 54.840 0.099 0.000 0.805 83 L CB -1.423 40.661 42.059 0.042 0.000 0.905 83 L HN 0.353 nan 8.230 nan 0.000 0.443 84 I N -1.096 119.583 120.570 0.182 0.000 2.163 84 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 84 I C 2.468 178.658 176.117 0.122 0.000 1.085 84 I CA 1.162 62.579 61.300 0.195 0.000 1.347 84 I CB -0.290 37.829 38.000 0.198 0.000 1.044 84 I HN 0.076 nan 8.210 nan 0.000 0.408 85 V N 0.298 120.263 119.914 0.085 0.000 2.295 85 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 85 V C 2.497 178.606 176.094 0.025 0.000 1.049 85 V CA 2.199 64.524 62.300 0.042 0.000 1.024 85 V CB -0.802 31.039 31.823 0.031 0.000 0.648 85 V HN 0.408 nan 8.190 nan 0.000 0.447 86 S N 0.387 116.131 115.700 0.074 0.000 2.359 86 S HA -0.224 4.245 4.470 -0.000 0.000 0.223 86 S C 1.911 176.557 174.600 0.077 0.000 1.039 86 S CA 2.049 60.309 58.200 0.099 0.000 1.042 86 S CB -0.498 62.809 63.200 0.179 0.000 0.915 86 S HN 0.512 nan 8.310 nan 0.000 0.439 87 I N 1.187 121.841 120.570 0.141 0.000 2.226 87 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 87 I C 2.086 178.353 176.117 0.250 0.000 1.100 87 I CA 1.101 62.530 61.300 0.215 0.000 1.374 87 I CB -0.334 37.802 38.000 0.226 0.000 1.057 87 I HN 0.207 nan 8.210 nan 0.000 0.413 88 L N -0.399 120.898 121.223 0.124 0.000 2.072 88 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 88 L C 2.685 179.556 176.870 0.002 0.000 1.079 88 L CA 1.125 56.017 54.840 0.087 0.000 0.752 88 L CB -0.545 41.528 42.059 0.025 0.000 0.906 88 L HN 0.063 nan 8.230 nan 0.000 0.436 89 R N -0.285 120.114 120.500 -0.168 0.000 2.083 89 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 89 R C 2.463 178.427 176.300 -0.560 0.000 1.137 89 R CA 1.683 57.510 56.100 -0.455 0.000 0.951 89 R CB -0.416 29.410 30.300 -0.790 0.000 0.851 89 R HN 0.197 nan 8.270 nan 0.000 0.434 90 S N -0.881 114.538 115.700 -0.469 0.000 2.461 90 S HA -0.180 4.289 4.470 -0.000 0.000 0.246 90 S C 0.814 175.340 174.600 -0.124 0.000 1.007 90 S CA 1.163 59.287 58.200 -0.127 0.000 0.976 90 S CB -0.165 63.132 63.200 0.162 0.000 0.763 90 S HN 0.454 nan 8.310 nan 0.000 0.508 91 W N 0.955 122.215 121.300 -0.065 0.000 3.103 91 W HA 0.307 4.967 4.660 -0.001 0.000 0.325 91 W C 1.582 178.021 176.519 -0.134 0.000 1.170 91 W CA -0.685 56.614 57.345 -0.078 0.000 1.712 91 W CB -0.136 29.295 29.460 -0.048 0.000 1.068 91 W HN 0.243 nan 8.180 nan 0.000 0.592 92 N N 0.330 119.068 118.700 0.062 0.000 2.300 92 N HA -0.160 4.579 4.740 -0.000 0.000 0.179 92 N C 1.509 177.020 175.510 0.002 0.000 1.016 92 N CA 1.199 54.263 53.050 0.023 0.000 0.876 92 N CB 0.032 38.510 38.487 -0.016 0.000 0.979 92 N HN 0.034 nan 8.380 nan 0.000 0.432 93 E N 1.711 121.902 120.200 -0.014 0.000 2.000 93 E HA -0.122 4.227 4.350 -0.000 0.000 0.199 93 E C -0.864 175.723 176.600 -0.021 0.000 1.011 93 E CA 1.618 58.057 56.400 0.065 0.000 0.836 93 E CB -0.840 28.967 29.700 0.179 0.000 0.778 93 E HN 0.165 nan 8.360 nan 0.000 0.462 94 P HA -0.193 nan 4.420 nan 0.000 0.216 94 P C 1.602 178.639 177.300 -0.439 0.000 1.150 94 P CA 1.399 63.812 63.100 -1.146 0.000 0.843 94 P CB -0.107 30.458 31.700 -1.890 0.000 0.787 95 L N -1.930 119.207 121.223 -0.142 0.000 2.042 95 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 95 L C 2.924 179.770 176.870 -0.039 0.000 1.076 95 L CA 1.723 56.545 54.840 -0.030 0.000 0.749 95 L CB -1.042 41.045 42.059 0.047 0.000 0.893 95 L HN -0.051 nan 8.230 nan 0.000 0.432 96 Y N -0.177 120.023 120.300 -0.167 0.000 2.145 96 Y HA -0.273 4.277 4.550 -0.001 0.000 0.286 96 Y C 2.763 178.525 175.900 -0.230 0.000 1.145 96 Y CA 1.706 59.679 58.100 -0.211 0.000 1.148 96 Y CB -0.262 38.026 38.460 -0.288 0.000 0.981 96 Y HN 0.208 nan 8.280 nan 0.000 0.507 97 H N -0.574 118.436 119.070 -0.099 0.000 2.428 97 H HA -0.098 4.457 4.556 -0.000 0.000 0.296 97 H C 2.207 177.452 175.328 -0.138 0.000 1.062 97 H CA 1.327 57.299 56.048 -0.127 0.000 1.350 97 H CB -0.386 29.476 29.762 0.166 0.000 1.403 97 H HN 0.419 nan 8.280 nan 0.000 0.533 98 L N 1.114 122.293 121.223 -0.073 0.000 1.989 98 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 98 L C 2.256 179.087 176.870 -0.065 0.000 1.071 98 L CA 1.379 56.160 54.840 -0.098 0.000 0.749 98 L CB -0.925 41.054 42.059 -0.133 0.000 0.890 98 L HN -0.029 nan 8.230 nan 0.000 0.431 99 V N -0.782 119.059 119.914 -0.122 0.000 2.244 99 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 99 V C 2.421 178.428 176.094 -0.145 0.000 1.042 99 V CA 2.133 64.362 62.300 -0.119 0.000 1.006 99 V CB -1.539 30.203 31.823 -0.135 0.000 0.641 99 V HN 0.554 nan 8.190 nan 0.000 0.446 100 T N -0.033 114.340 114.554 -0.301 0.000 2.531 100 T HA -0.369 3.980 4.350 -0.000 0.000 0.261 100 T C 1.895 176.551 174.700 -0.074 0.000 1.141 100 T CA 2.511 64.453 62.100 -0.263 0.000 1.176 100 T CB -0.399 68.228 68.868 -0.402 0.000 0.863 100 T HN 0.541 nan 8.240 nan 0.000 0.424 101 E N 0.445 120.642 120.200 -0.005 0.000 2.038 101 E HA -0.117 4.232 4.350 -0.000 0.000 0.195 101 E C 2.215 178.869 176.600 0.091 0.000 1.000 101 E CA 1.108 57.554 56.400 0.077 0.000 0.803 101 E CB -0.768 29.014 29.700 0.137 0.000 0.750 101 E HN 0.245 nan 8.360 nan 0.000 0.448 102 V N 1.706 121.678 119.914 0.097 0.000 2.317 102 V HA -0.293 3.826 4.120 -0.000 0.000 0.251 102 V C 1.688 177.810 176.094 0.048 0.000 1.065 102 V CA 2.258 64.619 62.300 0.103 0.000 1.049 102 V CB -0.717 31.158 31.823 0.088 0.000 0.651 102 V HN 0.360 nan 8.190 nan 0.000 0.450 112 I N 1.016 121.602 120.570 0.027 0.000 2.394 112 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 112 I C 2.305 178.436 176.117 0.023 0.000 1.136 112 I CA 1.692 63.014 61.300 0.037 0.000 1.425 112 I CB -1.275 36.768 38.000 0.071 0.000 1.079 112 I HN 0.531 nan 8.210 nan 0.000 0.425 113 L N 0.948 122.182 121.223 0.019 0.000 2.072 113 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 113 L C 2.838 179.708 176.870 0.001 0.000 1.079 113 L CA 1.748 56.594 54.840 0.011 0.000 0.752 113 L CB -0.288 41.778 42.059 0.011 0.000 0.906 113 L HN 0.298 nan 8.230 nan 0.000 0.436 114 S N -0.154 115.548 115.700 0.003 0.000 2.370 114 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 114 S C 1.964 176.560 174.600 -0.008 0.000 1.033 114 S CA 1.273 59.474 58.200 0.001 0.000 1.011 114 S CB -0.526 62.678 63.200 0.007 0.000 0.852 114 S HN 0.479 nan 8.310 nan 0.000 0.457 115 K N 1.888 122.278 120.400 -0.017 0.000 2.103 115 K HA 0.232 4.552 4.320 -0.000 0.000 0.204 115 K C 2.591 179.156 176.600 -0.058 0.000 1.052 115 K CA 1.066 57.329 56.287 -0.041 0.000 0.945 115 K CB -1.017 31.454 32.500 -0.048 0.000 0.722 115 K HN 0.508 nan 8.250 nan 0.000 0.443 116 A N 2.253 125.046 122.820 -0.045 0.000 1.883 116 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 116 A C 2.499 180.055 177.584 -0.046 0.000 1.186 116 A CA 2.244 54.250 52.037 -0.052 0.000 0.624 116 A CB -1.058 17.919 19.000 -0.038 0.000 0.822 116 A HN 0.181 nan 8.150 nan 0.000 0.444 117 V N -0.979 118.917 119.914 -0.031 0.000 2.392 117 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 117 V C 2.158 178.242 176.094 -0.018 0.000 1.059 117 V CA 3.046 65.334 62.300 -0.019 0.000 1.051 117 V CB -0.858 30.960 31.823 -0.009 0.000 0.658 117 V HN 0.567 nan 8.190 nan 0.000 0.455 118 E N 0.779 120.964 120.200 -0.026 0.000 2.110 118 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 118 E C 1.836 178.395 176.600 -0.069 0.000 0.988 118 E CA 2.243 58.625 56.400 -0.031 0.000 0.804 118 E CB -0.522 29.156 29.700 -0.038 0.000 0.745 118 E HN 0.775 nan 8.360 nan 0.000 0.458 119 I N 0.317 120.828 120.570 -0.098 0.000 2.286 119 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 119 I C 2.488 178.557 176.117 -0.080 0.000 1.104 119 I CA 1.152 62.374 61.300 -0.129 0.000 1.397 119 I CB -0.329 37.574 38.000 -0.161 0.000 1.072 119 I HN 0.209 nan 8.210 nan 0.000 0.417 120 E N 1.321 121.493 120.200 -0.046 0.000 2.065 120 E HA -0.300 4.049 4.350 -0.000 0.000 0.201 120 E C 2.039 178.635 176.600 -0.006 0.000 1.016 120 E CA 1.750 58.143 56.400 -0.012 0.000 0.818 120 E CB 0.043 29.748 29.700 0.008 0.000 0.749 120 E HN 0.364 nan 8.360 nan 0.000 0.453 121 E N 0.204 120.402 120.200 -0.003 0.000 2.038 121 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 121 E C 2.180 178.784 176.600 0.007 0.000 1.000 121 E CA 1.401 57.806 56.400 0.008 0.000 0.803 121 E CB -0.355 29.358 29.700 0.021 0.000 0.750 121 E HN 0.296 nan 8.360 nan 0.000 0.448 122 Q N -0.038 119.763 119.800 0.001 0.000 2.119 122 Q HA -0.053 4.286 4.340 -0.000 0.000 0.201 122 Q C 2.109 178.104 176.000 -0.008 0.000 0.972 122 Q CA 1.736 57.548 55.803 0.014 0.000 0.847 122 Q CB -0.301 28.441 28.738 0.007 0.000 0.903 122 Q HN 0.240 nan 8.270 nan 0.000 0.433 123 T N 0.042 114.576 114.554 -0.033 0.000 2.788 123 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 123 T C 1.619 176.307 174.700 -0.019 0.000 1.044 123 T CA 1.384 63.463 62.100 -0.036 0.000 1.139 123 T CB -0.147 68.696 68.868 -0.042 0.000 0.867 123 T HN 0.053 nan 8.240 nan 0.000 0.454 124 K N 1.658 122.050 120.400 -0.013 0.000 2.009 124 K HA -0.013 4.307 4.320 -0.000 0.000 0.210 124 K C 2.407 179.000 176.600 -0.011 0.000 1.049 124 K CA 1.268 57.547 56.287 -0.012 0.000 0.929 124 K CB -0.216 32.279 32.500 -0.007 0.000 0.714 124 K HN 0.282 nan 8.250 nan 0.000 0.440 125 R N 0.046 120.544 120.500 -0.004 0.000 2.120 125 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 125 R C 2.214 178.508 176.300 -0.010 0.000 1.123 125 R CA 1.274 57.372 56.100 -0.003 0.000 0.975 125 R CB -0.614 29.692 30.300 0.010 0.000 0.866 125 R HN 0.198 nan 8.270 nan 0.000 0.446 126 L N 0.967 122.184 121.223 -0.010 0.000 2.131 126 L HA -0.032 4.307 4.340 -0.000 0.000 0.206 126 L C 2.085 178.938 176.870 -0.028 0.000 1.087 126 L CA 1.243 56.073 54.840 -0.017 0.000 0.767 126 L CB -0.469 41.583 42.059 -0.013 0.000 0.917 126 L HN 0.060 nan 8.230 nan 0.000 0.441 127 L N -0.127 121.081 121.223 -0.025 0.000 2.083 127 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 127 L C 2.329 179.178 176.870 -0.034 0.000 1.083 127 L CA 1.727 56.550 54.840 -0.029 0.000 0.752 127 L CB -0.675 41.365 42.059 -0.031 0.000 0.899 127 L HN 0.407 nan 8.230 nan 0.000 0.433 128 E N -0.500 119.682 120.200 -0.031 0.000 2.021 128 E HA -0.314 4.036 4.350 -0.000 0.000 0.200 128 E C 2.338 178.911 176.600 -0.045 0.000 1.015 128 E CA 1.969 58.350 56.400 -0.032 0.000 0.824 128 E CB -0.138 29.547 29.700 -0.025 0.000 0.762 128 E HN 0.363 nan 8.360 nan 0.000 0.454 129 R N -0.502 119.968 120.500 -0.051 0.000 2.127 129 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 129 R C 2.190 178.423 176.300 -0.112 0.000 1.134 129 R CA 1.362 57.416 56.100 -0.077 0.000 0.975 129 R CB -0.154 30.103 30.300 -0.072 0.000 0.865 129 R HN 0.169 nan 8.270 nan 0.000 0.447 130 M N 0.544 120.088 119.600 -0.094 0.000 2.086 130 M HA -0.131 4.348 4.480 -0.000 0.000 0.261 130 M C 1.587 177.836 176.300 -0.085 0.000 1.067 130 M CA 1.717 56.956 55.300 -0.102 0.000 1.116 130 M CB -0.168 32.398 32.600 -0.057 0.000 1.348 130 M HN 0.065 nan 8.290 nan 0.000 0.407 131 E N -0.650 119.516 120.200 -0.057 0.000 2.106 131 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 131 E C 1.999 178.571 176.600 -0.047 0.000 0.984 131 E CA 1.059 57.435 56.400 -0.040 0.000 0.806 131 E CB -0.205 29.480 29.700 -0.025 0.000 0.750 131 E HN 0.422 nan 8.360 nan 0.000 0.458 132 L N 0.615 121.804 121.223 -0.058 0.000 1.963 132 L HA -0.296 4.043 4.340 -0.000 0.000 0.220 132 L C 2.456 179.277 176.870 -0.082 0.000 1.076 132 L CA 1.414 56.216 54.840 -0.063 0.000 0.772 132 L CB -0.536 41.482 42.059 -0.068 0.000 0.892 132 L HN 0.198 nan 8.230 nan 0.000 0.435 133 I N -0.394 120.095 120.570 -0.134 0.000 2.185 133 I HA -0.316 3.853 4.170 -0.000 0.000 0.246 133 I C 2.481 178.546 176.117 -0.086 0.000 1.088 133 I CA 1.826 63.025 61.300 -0.169 0.000 1.347 133 I CB -0.366 37.425 38.000 -0.349 0.000 1.041 133 I HN 0.268 nan 8.210 nan 0.000 0.415 134 V N -1.485 118.392 119.914 -0.061 0.000 2.407 134 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 134 V C 2.447 178.535 176.094 -0.010 0.000 1.055 134 V CA 1.932 64.219 62.300 -0.021 0.000 1.049 134 V CB -1.298 30.520 31.823 -0.007 0.000 0.662 134 V HN 0.506 nan 8.190 nan 0.000 0.455 135 S N 1.484 117.174 115.700 -0.016 0.000 2.356 135 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 135 S C 1.999 176.596 174.600 -0.005 0.000 1.032 135 S CA 1.688 59.883 58.200 -0.008 0.000 1.005 135 S CB -0.873 62.321 63.200 -0.011 0.000 0.867 135 S HN 0.800 nan 8.310 nan 0.000 0.449 136 Q N 0.854 120.648 119.800 -0.011 0.000 2.291 136 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 136 Q C 0.784 176.789 176.000 0.008 0.000 0.976 136 Q CA 0.755 56.556 55.803 -0.004 0.000 0.875 136 Q CB -0.558 28.175 28.738 -0.010 0.000 0.927 136 Q HN 0.448 nan 8.270 nan 0.000 0.450 147 Y N 6.132 126.454 120.300 0.037 0.000 2.562 147 Y HA 0.907 5.457 4.550 -0.001 0.000 0.345 147 Y C -2.911 173.023 175.900 0.056 0.000 1.045 147 Y CA -2.098 56.034 58.100 0.053 0.000 1.028 147 Y CB 0.937 39.435 38.460 0.064 0.000 1.297 147 Y HN 0.129 nan 8.280 nan 0.000 0.463 148 P HA 0.260 nan 4.420 nan 0.000 0.275 148 P C -0.465 176.959 177.300 0.207 0.000 1.227 148 P CA -0.330 62.871 63.100 0.169 0.000 0.781 148 P CB 1.982 33.808 31.700 0.211 0.000 0.906 149 V N 1.090 121.050 119.914 0.077 0.000 2.716 149 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 149 V C -1.003 175.122 176.094 0.052 0.000 1.053 149 V CA -0.882 61.453 62.300 0.058 0.000 0.984 149 V CB 1.541 33.348 31.823 -0.027 0.000 1.021 149 V HN 0.714 nan 8.190 nan 0.000 0.467 150 W N 4.473 125.635 121.300 -0.229 0.000 2.417 150 W HA 0.694 5.354 4.660 -0.001 0.000 0.315 150 W C 0.368 176.762 176.519 -0.208 0.000 1.045 150 W CA -0.076 57.044 57.345 -0.375 0.000 1.221 150 W CB 2.015 31.039 29.460 -0.728 0.000 1.309 150 W HN 0.847 nan 8.180 nan 0.000 0.453 151 S N 2.795 118.002 115.700 -0.821 0.000 2.843 151 S HA 0.229 4.698 4.470 -0.000 0.000 0.249 151 S C 0.767 174.770 174.600 -0.995 0.000 1.047 151 S CA -0.038 57.682 58.200 -0.800 0.000 1.042 151 S CB 0.300 63.268 63.200 -0.387 0.000 0.936 151 S HN 0.776 nan 8.310 nan 0.000 0.531 152 G N 1.221 109.023 108.800 -1.663 0.000 3.279 152 G HA2 0.249 4.209 3.960 -0.000 0.000 0.230 152 G HA3 0.249 4.209 3.960 -0.000 0.000 0.230 152 G C 0.829 175.219 174.900 -0.849 0.000 1.230 152 G CA -0.073 44.442 45.100 -0.974 0.000 0.891 152 G HN 0.446 nan 8.290 nan 0.000 0.518 153 L N 1.372 121.975 121.223 -1.034 0.000 1.976 153 L HA 0.092 4.431 4.340 -0.000 0.000 0.209 153 L C 0.115 176.853 176.870 -0.220 0.000 1.071 153 L CA 1.933 56.491 54.840 -0.470 0.000 0.746 153 L CB -0.878 40.925 42.059 -0.428 0.000 0.890 153 L HN 0.040 nan 8.230 nan 0.000 0.432 154 P HA -0.212 nan 4.420 nan 0.000 0.217 154 P C 1.771 179.035 177.300 -0.060 0.000 1.162 154 P CA 2.426 65.458 63.100 -0.112 0.000 0.901 154 P CB -0.266 31.364 31.700 -0.117 0.000 0.793 155 S N -1.096 114.558 115.700 -0.078 0.000 2.423 155 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 155 S C 1.704 176.337 174.600 0.054 0.000 1.028 155 S CA 1.176 59.369 58.200 -0.012 0.000 1.000 155 S CB -0.940 62.243 63.200 -0.029 0.000 0.797 155 S HN 0.015 nan 8.310 nan 0.000 0.487 156 L N 1.456 122.704 121.223 0.042 0.000 2.127 156 L HA 0.055 4.395 4.340 -0.000 0.000 0.203 156 L C 1.529 178.520 176.870 0.201 0.000 1.080 156 L CA 1.216 56.121 54.840 0.109 0.000 0.768 156 L CB -0.977 41.071 42.059 -0.018 0.000 0.924 156 L HN 0.496 nan 8.230 nan 0.000 0.444 157 Q N -0.058 119.807 119.800 0.109 0.000 2.678 157 Q HA 0.248 4.588 4.340 -0.000 0.000 0.222 157 Q C -0.659 175.382 176.000 0.069 0.000 1.281 157 Q CA 0.082 55.942 55.803 0.094 0.000 0.994 157 Q CB 0.314 29.087 28.738 0.058 0.000 1.452 157 Q HN 0.111 nan 8.270 nan 0.000 0.570 158 M N 1.303 120.957 119.600 0.090 0.000 2.321 158 M HA 0.384 4.864 4.480 -0.000 0.000 0.315 158 M C 0.560 176.897 176.300 0.061 0.000 1.052 158 M CA -0.632 54.709 55.300 0.069 0.000 0.936 158 M CB 1.656 34.307 32.600 0.086 0.000 1.639 158 M HN 0.594 nan 8.290 nan 0.000 0.433 159 A N 2.881 125.727 122.820 0.044 0.000 1.842 159 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 159 A C 0.606 178.215 177.584 0.041 0.000 1.206 159 A CA 1.844 53.903 52.037 0.036 0.000 0.630 159 A CB -0.777 18.239 19.000 0.027 0.000 0.839 159 A HN 0.828 nan 8.150 nan 0.000 0.447 160 D N -0.838 119.589 120.400 0.044 0.000 2.371 160 D HA 0.120 4.760 4.640 -0.000 0.000 0.256 160 D C 0.973 177.310 176.300 0.062 0.000 1.193 160 D CA 0.280 54.308 54.000 0.047 0.000 0.881 160 D CB 0.583 41.411 40.800 0.046 0.000 1.143 160 D HN 0.433 nan 8.370 nan 0.000 0.473 161 E N 2.580 122.812 120.200 0.054 0.000 2.171 161 E HA -0.326 4.023 4.350 -0.000 0.000 0.197 161 E C 1.204 177.858 176.600 0.092 0.000 0.997 161 E CA 1.123 57.557 56.400 0.058 0.000 0.810 161 E CB 0.214 29.938 29.700 0.040 0.000 0.738 161 E HN 0.693 nan 8.360 nan 0.000 0.467 162 E N 0.263 120.528 120.200 0.108 0.000 2.012 162 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 162 E C 2.079 178.790 176.600 0.185 0.000 1.007 162 E CA 2.163 58.664 56.400 0.167 0.000 0.816 162 E CB -0.313 29.462 29.700 0.124 0.000 0.762 162 E HN 0.078 nan 8.360 nan 0.000 0.451 163 S N 0.415 116.198 115.700 0.138 0.000 2.370 163 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 163 S C 1.891 176.586 174.600 0.158 0.000 1.033 163 S CA 1.197 59.479 58.200 0.137 0.000 1.011 163 S CB -0.409 62.850 63.200 0.098 0.000 0.852 163 S HN 0.239 nan 8.310 nan 0.000 0.457 164 R N 0.893 121.484 120.500 0.151 0.000 2.115 164 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 164 R C 2.241 178.699 176.300 0.263 0.000 1.133 164 R CA 1.722 57.945 56.100 0.204 0.000 0.935 164 R CB -0.758 29.623 30.300 0.136 0.000 0.853 164 R HN 0.394 nan 8.270 nan 0.000 0.433 165 L N -0.019 121.291 121.223 0.145 0.000 2.083 165 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 165 L C 2.751 179.638 176.870 0.029 0.000 1.083 165 L CA 1.410 56.282 54.840 0.053 0.000 0.752 165 L CB -0.506 41.424 42.059 -0.214 0.000 0.899 165 L HN 0.285 nan 8.230 nan 0.000 0.433 166 S N -0.097 115.677 115.700 0.123 0.000 2.359 166 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 166 S C 2.146 176.906 174.600 0.265 0.000 1.035 166 S CA 1.377 59.717 58.200 0.232 0.000 1.018 166 S CB -0.117 63.247 63.200 0.273 0.000 0.876 166 S HN 0.446 nan 8.310 nan 0.000 0.448 167 A N -0.372 122.592 122.820 0.240 0.000 1.930 167 A HA 0.033 4.352 4.320 -0.000 0.000 0.217 167 A C 1.941 179.638 177.584 0.189 0.000 1.175 167 A CA 1.372 53.533 52.037 0.207 0.000 0.627 167 A CB -0.970 18.122 19.000 0.153 0.000 0.815 167 A HN 0.668 nan 8.150 nan 0.000 0.443 168 Y N -2.028 118.340 120.300 0.114 0.000 2.133 168 Y HA -0.206 4.344 4.550 -0.001 0.000 0.287 168 Y C 2.314 178.182 175.900 -0.053 0.000 1.134 168 Y CA 1.892 59.971 58.100 -0.036 0.000 1.133 168 Y CB -0.801 37.580 38.460 -0.132 0.000 0.987 168 Y HN 0.470 nan 8.280 nan 0.000 0.502 169 Y N 1.105 121.561 120.300 0.259 0.000 2.151 169 Y HA -0.351 4.199 4.550 -0.000 0.000 0.284 169 Y C 2.003 178.086 175.900 0.305 0.000 1.166 169 Y CA 2.205 60.525 58.100 0.367 0.000 1.163 169 Y CB -0.658 37.971 38.460 0.283 0.000 0.974 169 Y HN 0.215 nan 8.280 nan 0.000 0.511 170 N N -0.081 118.850 118.700 0.386 0.000 2.106 170 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 170 N C 1.940 177.618 175.510 0.281 0.000 1.029 170 N CA 0.975 54.216 53.050 0.318 0.000 0.848 170 N CB -0.277 38.380 38.487 0.283 0.000 1.007 170 N HN 0.332 nan 8.380 nan 0.000 0.423 171 L N 1.648 122.998 121.223 0.212 0.000 1.963 171 L HA -0.235 4.104 4.340 -0.000 0.000 0.220 171 L C 2.189 179.165 176.870 0.176 0.000 1.076 171 L CA 1.604 56.553 54.840 0.183 0.000 0.772 171 L CB -0.444 41.621 42.059 0.009 0.000 0.892 171 L HN 0.264 nan 8.230 nan 0.000 0.435 172 L N -1.220 120.045 121.223 0.069 0.000 2.083 172 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 172 L C 2.546 179.445 176.870 0.049 0.000 1.083 172 L CA 1.618 56.492 54.840 0.057 0.000 0.752 172 L CB -0.941 41.150 42.059 0.053 0.000 0.899 172 L HN 0.501 nan 8.230 nan 0.000 0.433 173 H N -0.746 118.273 119.070 -0.085 0.000 2.395 173 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 173 H C 2.287 177.519 175.328 -0.160 0.000 1.070 173 H CA 1.735 57.591 56.048 -0.321 0.000 1.356 173 H CB -0.067 29.538 29.762 -0.263 0.000 1.401 173 H HN 0.250 nan 8.280 nan 0.000 0.524 174 c N 0.111 118.752 118.600 0.069 0.000 2.450 174 c HA -0.004 4.565 4.570 -0.000 0.000 0.279 174 c C 2.702 176.814 174.090 0.035 0.000 1.335 174 c CA 0.670 57.070 56.329 0.118 0.000 1.749 174 c CB -1.019 41.724 42.510 0.387 0.000 1.963 174 c HN 0.687 nan 8.230 nan 0.000 0.501 175 L N 1.727 122.887 121.223 -0.105 0.000 2.044 175 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 175 L C 2.678 179.284 176.870 -0.440 0.000 1.075 175 L CA 1.872 56.326 54.840 -0.644 0.000 0.747 175 L CB -0.928 40.783 42.059 -0.580 0.000 0.903 175 L HN 0.255 nan 8.230 nan 0.000 0.435 176 R N -0.280 120.048 120.500 -0.287 0.000 2.112 176 R HA -0.280 4.060 4.340 -0.000 0.000 0.242 176 R C 2.584 178.777 176.300 -0.178 0.000 1.137 176 R CA 2.273 58.258 56.100 -0.192 0.000 0.944 176 R CB -0.451 29.662 30.300 -0.312 0.000 0.857 176 R HN 0.454 nan 8.270 nan 0.000 0.435 177 R N 0.074 120.390 120.500 -0.306 0.000 2.082 177 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 177 R C 1.543 177.715 176.300 -0.214 0.000 1.136 177 R CA 2.329 58.265 56.100 -0.273 0.000 0.935 177 R CB -0.342 29.774 30.300 -0.306 0.000 0.842 177 R HN 0.308 nan 8.270 nan 0.000 0.430 178 D N -0.075 120.191 120.400 -0.224 0.000 2.178 178 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 178 D C 2.068 178.189 176.300 -0.298 0.000 0.974 178 D CA 1.627 55.491 54.000 -0.227 0.000 0.841 178 D CB -0.191 40.516 40.800 -0.155 0.000 0.953 178 D HN 0.388 nan 8.370 nan 0.000 0.478 179 S N -0.177 115.323 115.700 -0.332 0.000 2.359 179 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 179 S C 1.974 176.406 174.600 -0.279 0.000 1.035 179 S CA 1.511 59.566 58.200 -0.241 0.000 1.018 179 S CB -0.782 62.341 63.200 -0.128 0.000 0.876 179 S HN 0.387 nan 8.310 nan 0.000 0.448 180 H N 1.999 120.774 119.070 -0.492 0.000 2.319 180 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 180 H C 2.271 177.312 175.328 -0.479 0.000 1.092 180 H CA 2.220 57.812 56.048 -0.761 0.000 1.302 180 H CB -0.194 29.043 29.762 -0.876 0.000 1.373 180 H HN 0.482 nan 8.280 nan 0.000 0.497 181 K N 0.025 120.238 120.400 -0.311 0.000 2.097 181 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 181 K C 1.869 178.093 176.600 -0.626 0.000 1.049 181 K CA 1.411 57.410 56.287 -0.480 0.000 0.933 181 K CB 0.066 32.306 32.500 -0.433 0.000 0.717 181 K HN 0.270 nan 8.250 nan 0.000 0.442 182 I N 2.132 122.493 120.570 -0.348 0.000 2.163 182 I HA -0.241 3.928 4.170 -0.000 0.000 0.240 182 I C 2.235 178.279 176.117 -0.122 0.000 1.081 182 I CA 1.452 62.663 61.300 -0.149 0.000 1.353 182 I CB -1.409 36.547 38.000 -0.074 0.000 1.054 182 I HN 0.332 nan 8.210 nan 0.000 0.407 183 D N 1.263 121.546 120.400 -0.195 0.000 2.160 183 D HA -0.308 4.332 4.640 -0.000 0.000 0.189 183 D C 1.949 178.145 176.300 -0.174 0.000 1.003 183 D CA 2.238 56.132 54.000 -0.177 0.000 0.846 183 D CB -0.398 40.237 40.800 -0.274 0.000 0.949 183 D HN 0.378 nan 8.370 nan 0.000 0.446 184 N N -2.331 116.185 118.700 -0.306 0.000 2.166 184 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 184 N C 1.603 177.114 175.510 0.002 0.000 1.019 184 N CA 0.723 53.657 53.050 -0.193 0.000 0.856 184 N CB -0.096 38.243 38.487 -0.247 0.000 0.993 184 N HN 0.167 nan 8.380 nan 0.000 0.426 185 Y N 0.903 121.189 120.300 -0.024 0.000 2.314 185 Y HA -0.026 4.524 4.550 -0.001 0.000 0.293 185 Y C 1.992 177.812 175.900 -0.133 0.000 1.129 185 Y CA 0.470 58.559 58.100 -0.018 0.000 1.201 185 Y CB -0.605 37.956 38.460 0.169 0.000 0.999 185 Y HN 0.121 nan 8.280 nan 0.000 0.541 186 L N -0.229 121.062 121.223 0.113 0.000 1.973 186 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 186 L C 2.366 179.263 176.870 0.045 0.000 1.073 186 L CA 1.481 56.384 54.840 0.105 0.000 0.746 186 L CB -0.622 41.513 42.059 0.125 0.000 0.891 186 L HN 0.048 nan 8.230 nan 0.000 0.433 187 K N -0.161 120.252 120.400 0.023 0.000 2.127 187 K HA -0.301 4.019 4.320 -0.000 0.000 0.212 187 K C 1.900 178.469 176.600 -0.052 0.000 1.050 187 K CA 2.001 58.283 56.287 -0.009 0.000 0.929 187 K CB -0.472 32.022 32.500 -0.011 0.000 0.715 187 K HN 0.104 nan 8.250 nan 0.000 0.457 188 L N 0.990 122.179 121.223 -0.058 0.000 1.961 188 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 188 L C 1.942 178.693 176.870 -0.199 0.000 1.072 188 L CA 1.588 56.365 54.840 -0.105 0.000 0.749 188 L CB -0.434 41.576 42.059 -0.081 0.000 0.889 188 L HN 0.150 nan 8.230 nan 0.000 0.432 189 L N -0.252 120.799 121.223 -0.286 0.000 2.043 189 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 189 L C 2.676 179.222 176.870 -0.540 0.000 1.075 189 L CA 1.864 56.498 54.840 -0.344 0.000 0.752 189 L CB -0.760 41.159 42.059 -0.234 0.000 0.891 189 L HN 0.404 nan 8.230 nan 0.000 0.432 190 K N -0.106 119.871 120.400 -0.705 0.000 2.015 190 K HA -0.291 4.028 4.320 -0.000 0.000 0.220 190 K C 2.229 178.631 176.600 -0.329 0.000 1.055 190 K CA 2.567 58.384 56.287 -0.783 0.000 0.951 190 K CB -0.419 31.877 32.500 -0.339 0.000 0.725 190 K HN 0.360 nan 8.250 nan 0.000 0.449 191 C N 0.234 119.451 119.300 -0.139 0.000 2.403 191 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 191 C C 2.787 177.735 174.990 -0.069 0.000 1.248 191 C CA 1.282 60.279 59.018 -0.035 0.000 1.762 191 C CB -1.059 26.645 27.740 -0.060 0.000 2.014 191 C HN 0.595 nan 8.230 nan 0.000 0.486 192 R N 0.886 121.300 120.500 -0.144 0.000 2.115 192 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 192 R C 1.957 178.185 176.300 -0.121 0.000 1.111 192 R CA 1.924 57.954 56.100 -0.117 0.000 0.976 192 R CB -0.150 30.072 30.300 -0.130 0.000 0.870 192 R HN 0.756 nan 8.270 nan 0.000 0.445 193 I N -2.407 118.041 120.570 -0.204 0.000 3.366 193 I HA 0.148 4.317 4.170 -0.000 0.000 0.267 193 I C 1.791 177.795 176.117 -0.188 0.000 1.149 193 I CA 0.311 61.506 61.300 -0.174 0.000 1.436 193 I CB -0.316 37.594 38.000 -0.151 0.000 1.379 193 I HN 0.121 nan 8.210 nan 0.000 0.460 194 I N -0.218 120.165 120.570 -0.311 0.000 3.564 194 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 194 I C 0.950 176.770 176.117 -0.496 0.000 1.289 194 I CA 1.127 62.215 61.300 -0.353 0.000 1.325 194 I CB -0.497 37.262 38.000 -0.402 0.000 1.039 194 I HN 0.264 nan 8.210 nan 0.000 0.474 195 H N -0.030 118.966 119.070 -0.122 0.000 3.230 195 H HA 0.265 4.821 4.556 -0.000 0.000 0.259 195 H C 0.313 175.599 175.328 -0.071 0.000 1.195 195 H CA -0.310 55.687 56.048 -0.086 0.000 1.112 195 H CB 0.162 29.872 29.762 -0.088 0.000 1.638 195 H HN 0.208 nan 8.280 nan 0.000 0.624 196 N N 2.220 120.926 118.700 0.010 0.000 2.708 196 N HA -0.288 4.451 4.740 -0.000 0.000 0.251 196 N C -1.080 174.434 175.510 0.006 0.000 1.017 196 N CA 1.231 54.279 53.050 -0.003 0.000 0.742 196 N CB -1.440 37.046 38.487 -0.003 0.000 0.943 196 N HN 0.795 nan 8.380 nan 0.000 0.539 197 N N -0.769 117.934 118.700 0.005 0.000 2.699 197 N HA -0.193 4.546 4.740 -0.000 0.000 0.257 197 N C -1.151 174.353 175.510 -0.011 0.000 1.077 197 N CA 0.865 53.909 53.050 -0.009 0.000 0.702 197 N CB -0.472 38.007 38.487 -0.012 0.000 0.886 197 N HN 0.536 nan 8.380 nan 0.000 0.549 198 N N 0.000 118.691 118.700 -0.016 0.000 1.763 198 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 198 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 198 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667