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 3evz_1_A DATA FIRST_RESID 34 DATA SEQUENCE FSNRQARILY NKAIAKALFG LDIEYHPKGL VTTPISRYIF LKTFLRGGEV DATA SEQUENCE ALEIGTGHTA XXALXAEKFF NCKVTATEVD EEFFEYARRN IERNNSNVRL DATA SEQUENCE VKSNGGIIKG VVEGTFDVIF SAPPYYXXXX XXXXXXXXXX XGGKYGEEFS DATA SEQUENCE VKLLEEAFDH LNPGGKVALY LPDKEKLLNV IKERGIKLGY SVKDIKFKVG DATA SEQUENCE TXWRHSLIFF KGI 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 34 F HA 0.000 nan 4.527 nan 0.000 0.279 34 F C 0.000 175.805 175.800 0.008 0.000 0.967 34 F CA 0.000 58.005 58.000 0.008 0.000 1.383 34 F CB 0.000 39.005 39.000 0.008 0.000 1.145 35 S N 1.767 117.188 115.700 -0.465 0.000 2.503 35 S HA 0.043 4.546 4.470 0.055 0.000 0.217 35 S C 1.092 175.418 174.600 -0.457 0.000 0.999 35 S CA 1.006 58.986 58.200 -0.366 0.000 0.914 35 S CB -0.236 62.803 63.200 -0.270 0.000 0.782 35 S HN 0.719 nan 8.310 nan 0.000 0.520 36 N N 1.450 119.623 118.700 -0.879 0.000 2.270 36 N HA 0.152 4.924 4.740 0.055 0.000 0.181 36 N C 2.027 177.444 175.510 -0.156 0.000 1.016 36 N CA 0.630 53.400 53.050 -0.467 0.000 0.870 36 N CB -0.108 38.136 38.487 -0.405 0.000 0.979 36 N HN 0.326 nan 8.380 nan 0.000 0.431 37 R N 0.520 120.996 120.500 -0.040 0.000 2.096 37 R HA -0.089 4.284 4.340 0.055 0.000 0.235 37 R C 1.938 178.235 176.300 -0.005 0.000 1.127 37 R CA 1.048 57.190 56.100 0.070 0.000 0.968 37 R CB -0.068 30.337 30.300 0.175 0.000 0.861 37 R HN 0.377 nan 8.270 nan 0.000 0.440 38 Q N -0.199 119.570 119.800 -0.052 0.000 2.061 38 Q HA -0.155 4.218 4.340 0.055 0.000 0.204 38 Q C 2.117 178.085 176.000 -0.054 0.000 0.984 38 Q CA 1.843 57.614 55.803 -0.052 0.000 0.846 38 Q CB -0.179 28.516 28.738 -0.071 0.000 0.902 38 Q HN 0.345 nan 8.270 nan 0.000 0.421 39 A N 0.853 123.634 122.820 -0.065 0.000 1.902 39 A HA -0.179 4.173 4.320 0.055 0.000 0.217 39 A C 2.104 179.690 177.584 0.004 0.000 1.181 39 A CA 1.287 53.303 52.037 -0.036 0.000 0.623 39 A CB -0.425 18.540 19.000 -0.058 0.000 0.818 39 A HN 0.227 nan 8.150 nan 0.000 0.443 40 R N -0.721 119.775 120.500 -0.006 0.000 2.115 40 R HA -0.092 4.281 4.340 0.055 0.000 0.230 40 R C 2.086 178.394 176.300 0.013 0.000 1.111 40 R CA 1.579 57.697 56.100 0.031 0.000 0.976 40 R CB -0.434 29.884 30.300 0.030 0.000 0.870 40 R HN 0.779 nan 8.270 nan 0.000 0.445 41 I N -0.539 119.978 120.570 -0.088 0.000 2.584 41 I HA -0.115 4.088 4.170 0.055 0.000 0.255 41 I C 1.864 177.830 176.117 -0.253 0.000 1.145 41 I CA 1.056 62.170 61.300 -0.309 0.000 1.462 41 I CB -0.274 37.475 38.000 -0.418 0.000 1.102 41 I HN 0.006 nan 8.210 nan 0.000 0.433 42 L N -0.551 120.613 121.223 -0.098 0.000 2.217 42 L HA -0.019 4.354 4.340 0.055 0.000 0.211 42 L C 2.585 179.444 176.870 -0.017 0.000 1.107 42 L CA 1.667 56.474 54.840 -0.055 0.000 0.783 42 L CB -1.782 40.264 42.059 -0.023 0.000 0.919 42 L HN 0.353 nan 8.230 nan 0.000 0.442 43 Y N 1.087 121.344 120.300 -0.071 0.000 2.163 43 Y HA -0.137 4.446 4.550 0.054 0.000 0.288 43 Y C 2.395 178.282 175.900 -0.020 0.000 1.136 43 Y CA 1.803 59.881 58.100 -0.037 0.000 1.147 43 Y CB -0.360 38.084 38.460 -0.026 0.000 0.987 43 Y HN 0.259 nan 8.280 nan 0.000 0.509 44 N N 0.732 119.396 118.700 -0.059 0.000 2.188 44 N HA -0.183 4.590 4.740 0.055 0.000 0.184 44 N C 1.830 177.309 175.510 -0.052 0.000 1.018 44 N CA 1.419 54.418 53.050 -0.085 0.000 0.858 44 N CB -0.295 38.238 38.487 0.077 0.000 0.989 44 N HN 0.439 nan 8.380 nan 0.000 0.426 45 K N 1.190 121.546 120.400 -0.072 0.000 2.097 45 K HA -0.010 4.343 4.320 0.055 0.000 0.205 45 K C 1.979 178.575 176.600 -0.006 0.000 1.050 45 K CA 1.110 57.426 56.287 0.048 0.000 0.938 45 K CB -0.013 32.495 32.500 0.013 0.000 0.718 45 K HN 0.045 nan 8.250 nan 0.000 0.442 46 A N 1.299 124.062 122.820 -0.095 0.000 1.933 46 A HA -0.122 4.230 4.320 0.055 0.000 0.218 46 A C 1.988 179.471 177.584 -0.168 0.000 1.175 46 A CA 1.121 53.084 52.037 -0.122 0.000 0.628 46 A CB -0.409 18.508 19.000 -0.139 0.000 0.814 46 A HN 0.267 nan 8.150 nan 0.000 0.444 47 I N -0.033 120.379 120.570 -0.263 0.000 2.202 47 I HA -0.206 3.997 4.170 0.055 0.000 0.242 47 I C 2.994 179.108 176.117 -0.004 0.000 1.091 47 I CA 1.311 62.486 61.300 -0.209 0.000 1.368 47 I CB -1.652 36.191 38.000 -0.261 0.000 1.058 47 I HN 0.360 nan 8.210 nan 0.000 0.410 48 A N 0.783 123.668 122.820 0.108 0.000 1.903 48 A HA -0.305 4.048 4.320 0.055 0.000 0.219 48 A C 2.470 180.161 177.584 0.177 0.000 1.191 48 A CA 2.447 54.631 52.037 0.246 0.000 0.638 48 A CB -0.689 18.424 19.000 0.189 0.000 0.823 48 A HN 0.437 nan 8.150 nan 0.000 0.451 49 K N -0.851 119.591 120.400 0.069 0.000 2.103 49 K HA 0.065 4.418 4.320 0.055 0.000 0.204 49 K C 2.074 178.657 176.600 -0.027 0.000 1.052 49 K CA 1.045 57.353 56.287 0.035 0.000 0.945 49 K CB -0.255 32.254 32.500 0.016 0.000 0.722 49 K HN 0.375 nan 8.250 nan 0.000 0.443 50 A N 0.337 123.103 122.820 -0.090 0.000 1.930 50 A HA 0.011 4.364 4.320 0.055 0.000 0.215 50 A C 1.819 179.262 177.584 -0.235 0.000 1.176 50 A CA 0.828 52.783 52.037 -0.136 0.000 0.632 50 A CB -0.132 18.783 19.000 -0.142 0.000 0.819 50 A HN 0.235 nan 8.150 nan 0.000 0.445 51 L N -2.605 118.379 121.223 -0.398 0.000 2.253 51 L HA 0.235 4.608 4.340 0.055 0.000 0.205 51 L C 1.306 177.573 176.870 -1.004 0.000 1.078 51 L CA 1.292 55.634 54.840 -0.830 0.000 0.805 51 L CB -0.249 41.045 42.059 -1.275 0.000 0.963 51 L HN 0.389 nan 8.230 nan 0.000 0.459 52 F N -1.018 118.869 119.950 -0.105 0.000 2.682 52 F HA 0.428 4.989 4.527 0.056 0.000 0.308 52 F C 1.739 177.679 175.800 0.234 0.000 1.093 52 F CA 0.013 58.043 58.000 0.050 0.000 1.244 52 F CB -0.482 38.523 39.000 0.009 0.000 1.052 52 F HN 0.037 nan 8.300 nan 0.000 0.573 53 G N 1.717 110.625 108.800 0.180 0.000 2.258 53 G HA2 -0.317 3.676 3.960 0.055 0.000 0.274 53 G HA3 -0.317 3.676 3.960 0.055 0.000 0.274 53 G C -0.006 174.975 174.900 0.134 0.000 1.021 53 G CA 0.132 45.310 45.100 0.131 0.000 0.798 53 G HN 0.329 nan 8.290 nan 0.000 0.507 54 L N 0.298 121.624 121.223 0.171 0.000 2.295 54 L HA 0.452 4.825 4.340 0.055 0.000 0.285 54 L C -0.158 176.767 176.870 0.092 0.000 1.035 54 L CA -0.971 53.947 54.840 0.129 0.000 0.806 54 L CB 1.576 43.727 42.059 0.154 0.000 1.214 54 L HN 0.088 nan 8.230 nan 0.000 0.426 55 D N 4.791 125.228 120.400 0.063 0.000 2.428 55 D HA 0.289 4.962 4.640 0.055 0.000 0.221 55 D C -0.761 175.574 176.300 0.058 0.000 1.123 55 D CA -0.278 53.756 54.000 0.057 0.000 0.869 55 D CB 0.707 41.529 40.800 0.038 0.000 1.032 55 D HN 0.095 nan 8.370 nan 0.000 0.506 56 I N 3.472 124.096 120.570 0.091 0.000 2.378 56 I HA 0.213 4.416 4.170 0.055 0.000 0.291 56 I C 0.531 176.748 176.117 0.168 0.000 0.992 56 I CA -0.893 60.453 61.300 0.077 0.000 1.154 56 I CB 1.355 39.377 38.000 0.036 0.000 1.315 56 I HN 0.455 nan 8.210 nan 0.000 0.448 57 E N 6.737 127.013 120.200 0.126 0.000 2.216 57 E HA 0.367 4.750 4.350 0.055 0.000 0.279 57 E C -1.779 175.012 176.600 0.318 0.000 0.997 57 E CA -0.416 56.133 56.400 0.248 0.000 0.817 57 E CB 1.073 30.875 29.700 0.170 0.000 1.096 57 E HN 0.429 nan 8.360 nan 0.000 0.393 58 Y N 2.274 122.746 120.300 0.286 0.000 2.341 58 Y HA 0.152 4.735 4.550 0.056 0.000 0.337 58 Y C 0.502 176.621 175.900 0.365 0.000 1.014 58 Y CA -1.053 57.250 58.100 0.337 0.000 1.111 58 Y CB 1.196 39.793 38.460 0.229 0.000 1.194 58 Y HN 0.641 nan 8.280 nan 0.000 0.462 59 H N 5.480 124.673 119.070 0.204 0.000 2.652 59 H HA 0.117 4.707 4.556 0.056 0.000 0.349 59 H C -2.002 173.252 175.328 -0.123 0.000 1.099 59 H CA -2.163 53.620 56.048 -0.442 0.000 1.417 59 H CB 1.897 31.100 29.762 -0.931 0.000 1.457 59 H HN 0.458 nan 8.280 nan 0.000 0.568 60 P HA -0.077 nan 4.420 nan 0.000 0.220 60 P C 0.525 177.907 177.300 0.136 0.000 1.148 60 P CA 1.130 64.217 63.100 -0.023 0.000 0.803 60 P CB 0.463 32.095 31.700 -0.113 0.000 0.782 61 K N -0.883 119.747 120.400 0.384 0.000 2.414 61 K HA 0.302 4.655 4.320 0.055 0.000 0.204 61 K C 0.963 177.609 176.600 0.077 0.000 1.026 61 K CA -0.160 56.271 56.287 0.240 0.000 1.108 61 K CB 0.016 32.665 32.500 0.248 0.000 0.855 61 K HN 0.024 nan 8.250 nan 0.000 0.517 62 G N 1.072 109.765 108.800 -0.178 0.000 2.503 62 G HA2 0.241 4.234 3.960 0.055 0.000 0.257 62 G HA3 0.241 4.234 3.960 0.055 0.000 0.257 62 G C -0.393 174.254 174.900 -0.421 0.000 1.214 62 G CA -0.535 43.995 45.100 -0.949 0.000 0.839 62 G HN 0.191 nan 8.290 nan 0.000 0.559 63 L N 1.648 122.675 121.223 -0.326 0.000 2.525 63 L HA 0.116 4.489 4.340 0.055 0.000 0.278 63 L C 0.665 177.651 176.870 0.195 0.000 1.218 63 L CA 0.201 55.028 54.840 -0.021 0.000 0.878 63 L CB 0.971 43.020 42.059 -0.017 0.000 1.127 63 L HN 0.202 nan 8.230 nan 0.000 0.492 64 V N 5.328 125.366 119.914 0.206 0.000 2.266 64 V HA 0.012 4.165 4.120 0.055 0.000 0.240 64 V C 0.612 176.893 176.094 0.311 0.000 1.225 64 V CA -0.087 62.396 62.300 0.304 0.000 1.237 64 V CB -1.022 30.913 31.823 0.188 0.000 1.343 64 V HN 0.904 nan 8.190 nan 0.000 0.496 65 T N 3.788 118.561 114.554 0.364 0.000 2.758 65 T HA 0.059 4.442 4.350 0.055 0.000 0.281 65 T C 0.853 175.703 174.700 0.249 0.000 0.963 65 T CA 0.170 62.397 62.100 0.212 0.000 1.201 65 T CB -0.126 68.742 68.868 -0.000 0.000 0.906 65 T HN 0.854 nan 8.240 nan 0.000 0.528 66 T N 2.548 117.221 114.554 0.198 0.000 2.794 66 T HA 0.298 4.681 4.350 0.055 0.000 0.304 66 T C -1.430 173.358 174.700 0.147 0.000 0.973 66 T CA -1.976 60.246 62.100 0.203 0.000 0.972 66 T CB 1.251 70.252 68.868 0.222 0.000 0.952 66 T HN 0.201 nan 8.240 nan 0.000 0.509 67 P HA -0.015 nan 4.420 nan 0.000 0.218 67 P C 1.596 178.916 177.300 0.033 0.000 1.149 67 P CA 0.640 63.739 63.100 -0.002 0.000 0.817 67 P CB 0.212 31.909 31.700 -0.005 0.000 0.785 68 I N -0.380 120.323 120.570 0.222 0.000 2.226 68 I HA -0.201 4.002 4.170 0.055 0.000 0.245 68 I C 2.645 178.915 176.117 0.256 0.000 1.100 68 I CA 1.428 62.909 61.300 0.301 0.000 1.374 68 I CB -0.702 37.451 38.000 0.255 0.000 1.057 68 I HN -0.015 nan 8.210 nan 0.000 0.413 69 S N 0.204 116.057 115.700 0.254 0.000 2.399 69 S HA -0.139 4.364 4.470 0.055 0.000 0.231 69 S C 2.072 176.830 174.600 0.264 0.000 1.022 69 S CA 1.376 59.793 58.200 0.361 0.000 0.983 69 S CB -0.135 63.316 63.200 0.418 0.000 0.803 69 S HN 0.326 nan 8.310 nan 0.000 0.480 70 R N -1.329 119.205 120.500 0.058 0.000 2.200 70 R HA 0.076 4.448 4.340 0.055 0.000 0.208 70 R C 1.998 178.305 176.300 0.012 0.000 1.033 70 R CA 0.846 56.896 56.100 -0.084 0.000 1.000 70 R CB -0.242 29.954 30.300 -0.174 0.000 0.906 70 R HN 0.527 nan 8.270 nan 0.000 0.462 71 Y N 0.934 121.157 120.300 -0.129 0.000 2.220 71 Y HA -0.161 4.422 4.550 0.055 0.000 0.291 71 Y C 1.888 177.737 175.900 -0.085 0.000 1.129 71 Y CA 1.164 59.176 58.100 -0.146 0.000 1.161 71 Y CB 0.161 38.522 38.460 -0.164 0.000 0.997 71 Y HN -0.117 nan 8.280 nan 0.000 0.522 72 I N -0.107 120.501 120.570 0.064 0.000 2.179 72 I HA -0.308 3.895 4.170 0.055 0.000 0.242 72 I C 2.346 178.262 176.117 -0.335 0.000 1.088 72 I CA 1.378 62.577 61.300 -0.169 0.000 1.357 72 I CB -1.780 36.064 38.000 -0.261 0.000 1.051 72 I HN 0.312 nan 8.210 nan 0.000 0.409 73 F N 2.130 121.937 119.950 -0.238 0.000 2.063 73 F HA -0.265 4.294 4.527 0.053 0.000 0.298 73 F C 2.381 178.048 175.800 -0.221 0.000 1.109 73 F CA 1.766 59.760 58.000 -0.010 0.000 1.212 73 F CB -0.750 38.334 39.000 0.141 0.000 0.973 73 F HN -0.035 nan 8.300 nan 0.000 0.480 74 L N 0.115 120.915 121.223 -0.706 0.000 2.042 74 L HA -0.259 4.114 4.340 0.055 0.000 0.210 74 L C 2.541 178.597 176.870 -1.357 0.000 1.076 74 L CA 1.643 55.645 54.840 -1.396 0.000 0.749 74 L CB -0.883 40.442 42.059 -1.224 0.000 0.893 74 L HN 0.081 nan 8.230 nan 0.000 0.432 75 K N -0.585 119.353 120.400 -0.770 0.000 2.280 75 K HA -0.133 4.220 4.320 0.055 0.000 0.202 75 K C 2.050 178.412 176.600 -0.398 0.000 1.047 75 K CA 1.283 57.302 56.287 -0.446 0.000 0.942 75 K CB -0.201 32.151 32.500 -0.247 0.000 0.739 75 K HN 0.268 nan 8.250 nan 0.000 0.457 76 T N 0.347 114.641 114.554 -0.434 0.000 2.915 76 T HA -0.098 4.285 4.350 0.055 0.000 0.269 76 T C 1.195 175.820 174.700 -0.126 0.000 1.071 76 T CA 1.259 63.244 62.100 -0.192 0.000 1.132 76 T CB 0.027 68.863 68.868 -0.053 0.000 0.878 76 T HN 0.402 nan 8.240 nan 0.000 0.479 77 F N -2.252 117.477 119.950 -0.369 0.000 2.883 77 F HA 0.510 5.070 4.527 0.056 0.000 0.351 77 F C -0.153 175.460 175.800 -0.312 0.000 0.970 77 F CA -0.927 56.896 58.000 -0.295 0.000 1.130 77 F CB -0.005 38.785 39.000 -0.350 0.000 1.015 77 F HN -0.199 nan 8.300 nan 0.000 0.585 78 L N 2.780 123.352 121.223 -1.085 0.000 2.367 78 L HA 0.436 4.809 4.340 0.055 0.000 0.275 78 L C 0.996 177.681 176.870 -0.308 0.000 1.129 78 L CA 0.230 54.564 54.840 -0.844 0.000 0.839 78 L CB 0.790 41.827 42.059 -1.703 0.000 1.133 78 L HN 0.224 nan 8.230 nan 0.000 0.453 79 R N 1.996 122.454 120.500 -0.069 0.000 2.469 79 R HA 0.443 4.816 4.340 0.055 0.000 0.250 79 R C 0.069 176.445 176.300 0.126 0.000 0.909 79 R CA 0.352 56.488 56.100 0.061 0.000 1.050 79 R CB 0.563 30.891 30.300 0.046 0.000 1.256 79 R HN 0.799 nan 8.270 nan 0.000 0.550 80 G N -0.879 108.011 108.800 0.151 0.000 3.014 80 G HA2 0.234 4.227 3.960 0.055 0.000 0.683 80 G HA3 0.234 4.227 3.960 0.055 0.000 0.683 80 G C 0.393 175.355 174.900 0.103 0.000 1.271 80 G CA -0.163 45.027 45.100 0.150 0.000 0.843 80 G HN 0.374 nan 8.290 nan 0.000 0.612 81 G N 0.369 109.232 108.800 0.104 0.000 2.179 81 G HA2 -0.129 3.864 3.960 0.055 0.000 0.260 81 G HA3 -0.129 3.864 3.960 0.055 0.000 0.260 81 G C 0.343 175.297 174.900 0.091 0.000 0.977 81 G CA 1.188 46.338 45.100 0.084 0.000 0.641 81 G HN 1.353 nan 8.290 nan 0.000 0.533 82 E N -0.169 120.093 120.200 0.104 0.000 2.415 82 E HA 0.427 4.810 4.350 0.055 0.000 0.262 82 E C 0.588 177.279 176.600 0.152 0.000 1.038 82 E CA -0.067 56.407 56.400 0.123 0.000 0.921 82 E CB 1.213 30.991 29.700 0.131 0.000 0.950 82 E HN 0.203 nan 8.360 nan 0.000 0.438 83 V N 2.545 122.560 119.914 0.168 0.000 2.408 83 V HA 0.463 4.616 4.120 0.055 0.000 0.267 83 V C 0.014 176.328 176.094 0.367 0.000 1.047 83 V CA -0.359 62.073 62.300 0.219 0.000 0.937 83 V CB 0.614 32.511 31.823 0.125 0.000 0.999 83 V HN 0.712 nan 8.190 nan 0.000 0.472 84 A N 5.870 128.906 122.820 0.360 0.000 2.343 84 A HA 0.854 5.207 4.320 0.055 0.000 0.316 84 A C -1.104 176.466 177.584 -0.023 0.000 1.104 84 A CA -0.583 51.614 52.037 0.267 0.000 0.768 84 A CB 1.403 20.608 19.000 0.341 0.000 1.213 84 A HN 0.758 nan 8.150 nan 0.000 0.456 85 L N 1.546 122.488 121.223 -0.468 0.000 2.313 85 L HA 0.582 4.955 4.340 0.055 0.000 0.283 85 L C -0.059 176.327 176.870 -0.807 0.000 1.013 85 L CA -0.111 54.247 54.840 -0.803 0.000 0.816 85 L CB 1.479 42.704 42.059 -1.391 0.000 1.236 85 L HN 0.790 nan 8.230 nan 0.000 0.419 86 E N 5.126 124.887 120.200 -0.731 0.000 2.175 86 E HA 0.381 4.764 4.350 0.055 0.000 0.278 86 E C -1.180 175.192 176.600 -0.380 0.000 0.969 86 E CA -0.814 55.098 56.400 -0.814 0.000 0.796 86 E CB 1.096 30.382 29.700 -0.690 0.000 1.104 86 E HN 0.542 nan 8.360 nan 0.000 0.395 87 I N 3.756 124.173 120.570 -0.255 0.000 2.315 87 I HA 0.274 4.477 4.170 0.055 0.000 0.291 87 I C 0.831 176.957 176.117 0.015 0.000 1.006 87 I CA 0.000 61.260 61.300 -0.068 0.000 1.265 87 I CB 0.277 38.287 38.000 0.017 0.000 1.387 87 I HN 0.887 nan 8.210 nan 0.000 0.475 88 G N 4.442 113.256 108.800 0.025 0.000 2.401 88 G HA2 -0.253 3.740 3.960 0.055 0.000 0.283 88 G HA3 -0.253 3.740 3.960 0.055 0.000 0.283 88 G C 0.765 175.676 174.900 0.019 0.000 1.117 88 G CA 0.351 45.472 45.100 0.035 0.000 1.051 88 G HN 0.718 nan 8.290 nan 0.000 0.510 89 T N -1.059 113.498 114.554 0.006 0.000 2.881 89 T HA 0.330 4.713 4.350 0.055 0.000 0.270 89 T C 2.283 176.973 174.700 -0.018 0.000 1.068 89 T CA 1.391 63.487 62.100 -0.007 0.000 1.131 89 T CB -0.162 68.692 68.868 -0.023 0.000 0.871 89 T HN 2.486 nan 8.240 nan 0.000 0.479 90 G N 2.155 110.958 108.800 0.004 0.000 2.796 90 G HA2 -0.238 3.754 3.960 0.055 0.000 0.571 90 G HA3 -0.238 3.754 3.960 0.055 0.000 0.571 90 G C 0.359 175.242 174.900 -0.029 0.000 1.370 90 G CA 0.076 45.163 45.100 -0.022 0.000 0.856 90 G HN 0.644 nan 8.290 nan 0.000 0.538 91 H N -1.075 117.814 119.070 -0.302 0.000 2.457 91 H HA -0.025 4.564 4.556 0.054 0.000 0.297 91 H C 2.238 177.510 175.328 -0.093 0.000 1.092 91 H CA 2.467 58.416 56.048 -0.166 0.000 1.309 91 H CB -0.730 28.804 29.762 -0.379 0.000 1.382 91 H HN 0.526 nan 8.280 nan 0.000 0.535 92 T N -0.031 114.112 114.554 -0.685 0.000 3.035 92 T HA 0.440 4.823 4.350 0.055 0.000 0.259 92 T C 0.857 175.384 174.700 -0.287 0.000 1.078 92 T CA 1.097 62.819 62.100 -0.631 0.000 1.132 92 T CB -0.501 67.821 68.868 -0.909 0.000 0.900 92 T HN 0.887 nan 8.240 nan 0.000 0.480 100 E N 1.139 121.456 120.200 0.195 0.000 2.046 100 E HA -0.083 4.300 4.350 0.055 0.000 0.190 100 E C 1.829 178.465 176.600 0.060 0.000 0.982 100 E CA 1.501 57.976 56.400 0.125 0.000 0.800 100 E CB -0.236 29.515 29.700 0.086 0.000 0.756 100 E HN 0.542 nan 8.360 nan 0.000 0.449 101 K N -0.519 119.886 120.400 0.009 0.000 2.057 101 K HA -0.078 4.275 4.320 0.055 0.000 0.206 101 K C 1.437 177.796 176.600 -0.401 0.000 1.050 101 K CA 1.485 57.624 56.287 -0.247 0.000 0.935 101 K CB -0.091 32.170 32.500 -0.399 0.000 0.715 101 K HN 0.185 nan 8.250 nan 0.000 0.439 102 F N -1.383 118.607 119.950 0.066 0.000 2.656 102 F HA 0.183 4.743 4.527 0.054 0.000 0.291 102 F C 0.903 176.493 175.800 -0.351 0.000 1.122 102 F CA 0.127 58.050 58.000 -0.127 0.000 1.427 102 F CB 0.486 39.436 39.000 -0.083 0.000 1.125 102 F HN -0.075 nan 8.300 nan 0.000 0.583 103 F N -0.887 119.131 119.950 0.115 0.000 2.706 103 F HA 0.231 4.791 4.527 0.056 0.000 0.313 103 F C 0.778 176.587 175.800 0.015 0.000 1.096 103 F CA -0.354 57.663 58.000 0.029 0.000 1.219 103 F CB -0.044 38.921 39.000 -0.059 0.000 1.051 103 F HN -0.117 nan 8.300 nan 0.000 0.568 104 N N 0.026 118.813 118.700 0.145 0.000 2.776 104 N HA -0.206 4.567 4.740 0.055 0.000 0.249 104 N C -0.824 174.750 175.510 0.107 0.000 1.111 104 N CA 0.311 53.413 53.050 0.087 0.000 0.711 104 N CB -1.670 36.853 38.487 0.060 0.000 1.065 104 N HN 0.167 nan 8.380 nan 0.000 0.556 105 C N 0.710 120.092 119.300 0.138 0.000 2.405 105 C HA 0.428 4.921 4.460 0.055 0.000 0.365 105 C C 0.924 175.988 174.990 0.123 0.000 1.233 105 C CA -0.877 58.225 59.018 0.140 0.000 2.230 105 C CB 1.265 29.105 27.740 0.168 0.000 2.443 105 C HN 0.336 nan 8.230 nan 0.000 0.556 106 K N 2.388 122.864 120.400 0.127 0.000 2.266 106 K HA 0.488 4.841 4.320 0.055 0.000 0.274 106 K C -1.194 175.498 176.600 0.153 0.000 1.090 106 K CA -0.101 56.257 56.287 0.118 0.000 0.925 106 K CB 0.403 32.964 32.500 0.101 0.000 1.225 106 K HN 0.585 nan 8.250 nan 0.000 0.458 107 V N 3.570 123.562 119.914 0.130 0.000 2.435 107 V HA 0.294 4.447 4.120 0.055 0.000 0.290 107 V C -0.034 176.115 176.094 0.091 0.000 1.030 107 V CA -0.683 61.689 62.300 0.119 0.000 0.881 107 V CB 1.678 33.568 31.823 0.111 0.000 0.983 107 V HN 0.726 nan 8.190 nan 0.000 0.445 108 T N 3.832 118.424 114.554 0.063 0.000 2.823 108 T HA 0.785 5.167 4.350 0.055 0.000 0.279 108 T C -0.210 174.432 174.700 -0.098 0.000 0.998 108 T CA -0.371 61.743 62.100 0.024 0.000 0.994 108 T CB 1.684 70.614 68.868 0.102 0.000 0.960 108 T HN 0.991 nan 8.240 nan 0.000 0.448 109 A N 2.359 125.145 122.820 -0.058 0.000 2.398 109 A HA 0.790 5.143 4.320 0.055 0.000 0.301 109 A C 0.167 177.737 177.584 -0.024 0.000 1.041 109 A CA -0.903 51.083 52.037 -0.085 0.000 0.711 109 A CB 1.200 20.165 19.000 -0.059 0.000 1.240 109 A HN 0.838 nan 8.150 nan 0.000 0.420 110 T N -0.732 113.805 114.554 -0.028 0.000 2.945 110 T HA 0.775 5.158 4.350 0.055 0.000 0.286 110 T C -0.539 174.214 174.700 0.089 0.000 1.025 110 T CA -0.485 61.644 62.100 0.049 0.000 1.039 110 T CB 1.770 70.649 68.868 0.019 0.000 1.068 110 T HN 0.774 nan 8.240 nan 0.000 0.497 111 E N 0.496 120.801 120.200 0.174 0.000 2.335 111 E HA 0.410 4.793 4.350 0.055 0.000 0.280 111 E C 0.157 176.866 176.600 0.181 0.000 0.918 111 E CA -0.660 55.860 56.400 0.200 0.000 0.765 111 E CB 1.771 31.639 29.700 0.279 0.000 1.218 111 E HN 0.613 nan 8.360 nan 0.000 0.425 112 V N 0.726 120.712 119.914 0.120 0.000 2.992 112 V HA 0.289 4.442 4.120 0.055 0.000 0.250 112 V C 0.595 176.707 176.094 0.029 0.000 1.090 112 V CA 0.955 63.289 62.300 0.058 0.000 1.101 112 V CB 0.043 31.884 31.823 0.031 0.000 0.743 112 V HN 0.668 nan 8.190 nan 0.000 0.468 113 D N 1.878 122.313 120.400 0.059 0.000 2.312 113 D HA 0.035 4.708 4.640 0.055 0.000 0.252 113 D C 1.244 177.547 176.300 0.005 0.000 1.150 113 D CA 0.224 54.183 54.000 -0.069 0.000 0.870 113 D CB 1.525 42.167 40.800 -0.264 0.000 1.153 113 D HN 0.636 nan 8.370 nan 0.000 0.457 114 E N 3.552 123.722 120.200 -0.050 0.000 2.152 114 E HA -0.195 4.187 4.350 0.055 0.000 0.192 114 E C 0.984 177.662 176.600 0.129 0.000 0.983 114 E CA 0.912 57.335 56.400 0.038 0.000 0.818 114 E CB -0.103 29.579 29.700 -0.029 0.000 0.758 114 E HN 0.610 nan 8.360 nan 0.000 0.467 115 E N 0.042 120.240 120.200 -0.004 0.000 2.051 115 E HA -0.110 4.273 4.350 0.055 0.000 0.192 115 E C 1.845 178.616 176.600 0.285 0.000 0.991 115 E CA 1.103 57.563 56.400 0.100 0.000 0.799 115 E CB -0.181 29.473 29.700 -0.077 0.000 0.748 115 E HN 0.206 nan 8.360 nan 0.000 0.449 116 F N 0.052 120.025 119.950 0.038 0.000 2.171 116 F HA -0.132 4.426 4.527 0.053 0.000 0.300 116 F C 2.126 178.036 175.800 0.184 0.000 1.090 116 F CA 0.553 58.579 58.000 0.044 0.000 1.293 116 F CB -1.075 37.895 39.000 -0.049 0.000 1.013 116 F HN 0.038 nan 8.300 nan 0.000 0.486 117 F N 1.356 121.451 119.950 0.242 0.000 2.126 117 F HA -0.228 4.332 4.527 0.055 0.000 0.299 117 F C 2.471 178.376 175.800 0.176 0.000 1.096 117 F CA 1.772 59.870 58.000 0.163 0.000 1.255 117 F CB -0.260 38.796 39.000 0.094 0.000 0.997 117 F HN -0.126 nan 8.300 nan 0.000 0.479 118 E N 0.046 120.473 120.200 0.379 0.000 2.058 118 E HA -0.246 4.137 4.350 0.055 0.000 0.194 118 E C 2.208 178.904 176.600 0.159 0.000 0.997 118 E CA 1.879 58.437 56.400 0.263 0.000 0.801 118 E CB -0.935 28.957 29.700 0.319 0.000 0.746 118 E HN 0.627 nan 8.360 nan 0.000 0.450 119 Y N 0.249 120.629 120.300 0.133 0.000 2.145 119 Y HA -0.195 4.387 4.550 0.054 0.000 0.286 119 Y C 2.367 178.256 175.900 -0.019 0.000 1.145 119 Y CA 1.132 59.291 58.100 0.100 0.000 1.148 119 Y CB -0.464 38.131 38.460 0.226 0.000 0.981 119 Y HN 0.119 nan 8.280 nan 0.000 0.507 120 A N 0.512 123.389 122.820 0.096 0.000 1.873 120 A HA -0.320 4.033 4.320 0.055 0.000 0.218 120 A C 2.230 179.714 177.584 -0.165 0.000 1.193 120 A CA 2.220 54.208 52.037 -0.081 0.000 0.629 120 A CB -0.948 17.968 19.000 -0.140 0.000 0.826 120 A HN 0.463 nan 8.150 nan 0.000 0.447 121 R N -0.549 119.782 120.500 -0.282 0.000 2.112 121 R HA -0.209 4.164 4.340 0.055 0.000 0.242 121 R C 2.467 178.695 176.300 -0.121 0.000 1.137 121 R CA 2.020 57.976 56.100 -0.240 0.000 0.944 121 R CB -0.305 29.850 30.300 -0.240 0.000 0.857 121 R HN 0.563 nan 8.270 nan 0.000 0.435 122 R N -0.137 120.302 120.500 -0.101 0.000 2.081 122 R HA -0.062 4.311 4.340 0.055 0.000 0.235 122 R C 2.050 178.307 176.300 -0.071 0.000 1.131 122 R CA 1.306 57.351 56.100 -0.093 0.000 0.960 122 R CB -0.470 29.739 30.300 -0.152 0.000 0.856 122 R HN 0.409 nan 8.270 nan 0.000 0.436 123 N N 0.941 119.604 118.700 -0.061 0.000 2.188 123 N HA -0.081 4.691 4.740 0.055 0.000 0.184 123 N C 1.940 177.423 175.510 -0.045 0.000 1.018 123 N CA 0.987 54.008 53.050 -0.048 0.000 0.858 123 N CB -0.064 38.387 38.487 -0.059 0.000 0.989 123 N HN 0.214 nan 8.380 nan 0.000 0.426 124 I N 1.404 121.939 120.570 -0.058 0.000 2.202 124 I HA -0.224 3.979 4.170 0.055 0.000 0.242 124 I C 2.552 178.649 176.117 -0.034 0.000 1.091 124 I CA 1.059 62.331 61.300 -0.046 0.000 1.368 124 I CB -0.148 37.815 38.000 -0.062 0.000 1.058 124 I HN 0.195 nan 8.210 nan 0.000 0.410 125 E N 1.251 121.427 120.200 -0.040 0.000 2.051 125 E HA -0.278 4.105 4.350 0.055 0.000 0.192 125 E C 2.384 178.971 176.600 -0.022 0.000 0.991 125 E CA 1.102 57.485 56.400 -0.029 0.000 0.799 125 E CB -0.082 29.599 29.700 -0.032 0.000 0.748 125 E HN 0.266 nan 8.360 nan 0.000 0.449 126 R N 0.066 120.551 120.500 -0.025 0.000 2.241 126 R HA -0.045 4.328 4.340 0.055 0.000 0.224 126 R C 0.711 177.006 176.300 -0.008 0.000 1.101 126 R CA 1.085 57.176 56.100 -0.016 0.000 0.995 126 R CB 0.036 30.327 30.300 -0.015 0.000 0.870 126 R HN 0.198 nan 8.270 nan 0.000 0.463 127 N N 0.712 119.406 118.700 -0.009 0.000 2.275 127 N HA 0.037 4.810 4.740 0.055 0.000 0.236 127 N C -0.905 174.600 175.510 -0.009 0.000 1.154 127 N CA 0.004 53.052 53.050 -0.004 0.000 0.866 127 N CB 0.475 38.965 38.487 0.005 0.000 1.093 127 N HN 0.205 nan 8.380 nan 0.000 0.515 128 N N 0.570 119.263 118.700 -0.011 0.000 2.714 128 N HA -0.186 4.587 4.740 0.055 0.000 0.252 128 N C -0.757 174.745 175.510 -0.012 0.000 1.014 128 N CA 0.389 53.431 53.050 -0.012 0.000 0.735 128 N CB -0.767 37.712 38.487 -0.014 0.000 0.924 128 N HN 0.153 nan 8.380 nan 0.000 0.540 129 S N -0.480 115.214 115.700 -0.010 0.000 2.549 129 S HA 0.425 4.928 4.470 0.055 0.000 0.297 129 S C 0.544 175.144 174.600 0.000 0.000 1.115 129 S CA -0.729 57.468 58.200 -0.005 0.000 1.059 129 S CB 1.213 64.412 63.200 -0.003 0.000 1.046 129 S HN 0.331 nan 8.310 nan 0.000 0.506 130 N N 1.466 120.171 118.700 0.009 0.000 2.268 130 N HA 0.120 4.893 4.740 0.055 0.000 0.204 130 N C 0.060 175.585 175.510 0.026 0.000 1.124 130 N CA -0.084 52.976 53.050 0.016 0.000 0.838 130 N CB 0.786 39.285 38.487 0.020 0.000 0.994 130 N HN 0.528 nan 8.380 nan 0.000 0.489 131 V N 0.715 120.643 119.914 0.023 0.000 2.694 131 V HA 0.023 4.176 4.120 0.055 0.000 0.306 131 V C 0.482 176.590 176.094 0.024 0.000 1.054 131 V CA -0.333 61.985 62.300 0.029 0.000 1.161 131 V CB 0.711 32.550 31.823 0.027 0.000 0.916 131 V HN 0.235 nan 8.190 nan 0.000 0.490 132 R N 5.789 126.313 120.500 0.040 0.000 2.220 132 R HA 0.369 4.742 4.340 0.055 0.000 0.340 132 R C -0.601 175.725 176.300 0.044 0.000 1.076 132 R CA -0.506 55.623 56.100 0.049 0.000 0.920 132 R CB 0.427 30.770 30.300 0.073 0.000 1.062 132 R HN 0.912 nan 8.270 nan 0.000 0.469 133 L N 6.038 127.283 121.223 0.037 0.000 2.265 133 L HA 0.316 4.689 4.340 0.055 0.000 0.288 133 L C -0.861 176.125 176.870 0.192 0.000 1.058 133 L CA -0.578 54.286 54.840 0.040 0.000 0.809 133 L CB 1.529 43.514 42.059 -0.124 0.000 1.179 133 L HN 0.402 nan 8.230 nan 0.000 0.429 134 V N 4.879 124.921 119.914 0.213 0.000 2.495 134 V HA 0.344 4.497 4.120 0.055 0.000 0.298 134 V C 0.206 176.470 176.094 0.283 0.000 1.031 134 V CA -1.074 61.361 62.300 0.225 0.000 0.871 134 V CB 1.795 33.683 31.823 0.108 0.000 0.988 134 V HN 0.557 nan 8.190 nan 0.000 0.432 135 K N 2.577 123.068 120.400 0.153 0.000 2.349 135 K HA 0.272 4.625 4.320 0.055 0.000 0.288 135 K C 0.095 176.674 176.600 -0.036 0.000 1.058 135 K CA 0.323 56.553 56.287 -0.095 0.000 0.953 135 K CB 1.317 33.520 32.500 -0.496 0.000 0.997 135 K HN 0.765 nan 8.250 nan 0.000 0.477 136 S N 3.511 119.211 115.700 0.000 0.000 2.480 136 S HA 0.230 4.733 4.470 0.055 0.000 0.286 136 S C 0.443 175.027 174.600 -0.026 0.000 1.180 136 S CA -0.649 57.551 58.200 -0.000 0.000 1.075 136 S CB 0.395 63.614 63.200 0.032 0.000 0.996 136 S HN 0.457 nan 8.310 nan 0.000 0.487 137 N N 3.135 121.819 118.700 -0.026 0.000 2.362 137 N HA 0.228 5.001 4.740 0.055 0.000 0.204 137 N C 1.090 176.592 175.510 -0.013 0.000 1.166 137 N CA 0.733 53.764 53.050 -0.032 0.000 0.831 137 N CB 0.687 39.156 38.487 -0.030 0.000 1.008 137 N HN 0.895 nan 8.380 nan 0.000 0.472 138 G N -1.666 107.136 108.800 0.003 0.000 2.705 138 G HA2 -0.141 3.852 3.960 0.055 0.000 0.193 138 G HA3 -0.141 3.852 3.960 0.055 0.000 0.193 138 G C 0.557 175.483 174.900 0.042 0.000 1.015 138 G CA -0.228 44.882 45.100 0.017 0.000 0.743 138 G HN 0.530 nan 8.290 nan 0.000 0.476 139 G N -0.216 108.604 108.800 0.034 0.000 2.611 139 G HA2 0.553 4.546 3.960 0.055 0.000 0.273 139 G HA3 0.553 4.546 3.960 0.055 0.000 0.273 139 G C 1.025 175.959 174.900 0.058 0.000 1.305 139 G CA 0.179 45.302 45.100 0.039 0.000 1.010 139 G HN 0.359 nan 8.290 nan 0.000 0.509 140 I N -1.031 119.558 120.570 0.031 0.000 3.578 140 I HA 0.226 4.428 4.170 0.055 0.000 0.238 140 I C 2.004 178.100 176.117 -0.035 0.000 1.080 140 I CA 0.400 61.715 61.300 0.025 0.000 1.538 140 I CB 0.027 37.972 38.000 -0.091 0.000 1.477 140 I HN 0.525 nan 8.210 nan 0.000 0.464 141 I N -0.966 119.557 120.570 -0.080 0.000 3.873 141 I HA 0.226 4.429 4.170 0.055 0.000 0.284 141 I C 0.156 176.198 176.117 -0.126 0.000 1.186 141 I CA 0.097 61.313 61.300 -0.140 0.000 1.362 141 I CB 0.401 38.254 38.000 -0.245 0.000 1.432 141 I HN -0.224 nan 8.210 nan 0.000 0.454 142 K N 2.586 122.950 120.400 -0.060 0.000 2.412 142 K HA 0.353 4.706 4.320 0.055 0.000 0.281 142 K C 0.908 177.514 176.600 0.008 0.000 1.027 142 K CA 0.612 56.904 56.287 0.009 0.000 0.989 142 K CB 0.031 32.565 32.500 0.057 0.000 0.935 142 K HN 0.628 nan 8.250 nan 0.000 0.475 143 G N 1.182 109.994 108.800 0.021 0.000 2.159 143 G HA2 -0.255 3.738 3.960 0.055 0.000 0.256 143 G HA3 -0.255 3.738 3.960 0.055 0.000 0.256 143 G C 0.564 175.468 174.900 0.007 0.000 0.977 143 G CA 0.370 45.480 45.100 0.017 0.000 0.652 143 G HN 0.407 nan 8.290 nan 0.000 0.531 144 V N -0.936 118.976 119.914 -0.003 0.000 3.102 144 V HA 0.455 4.607 4.120 0.055 0.000 0.225 144 V C 1.162 177.260 176.094 0.007 0.000 1.301 144 V CA 1.331 63.630 62.300 -0.002 0.000 1.308 144 V CB 0.850 32.666 31.823 -0.012 0.000 1.129 144 V HN 1.108 nan 8.190 nan 0.000 0.502 145 V N -1.285 118.623 119.914 -0.011 0.000 3.040 145 V HA 0.792 4.945 4.120 0.055 0.000 0.312 145 V C -1.099 175.025 176.094 0.050 0.000 1.115 145 V CA -0.668 61.653 62.300 0.035 0.000 0.998 145 V CB 2.375 34.231 31.823 0.055 0.000 1.042 145 V HN 0.351 nan 8.190 nan 0.000 0.433 146 E N 0.499 120.772 120.200 0.121 0.000 2.281 146 E HA 0.854 5.236 4.350 0.055 0.000 0.262 146 E C 0.084 176.796 176.600 0.186 0.000 0.933 146 E CA 0.297 56.803 56.400 0.177 0.000 0.809 146 E CB 1.995 31.770 29.700 0.125 0.000 1.242 146 E HN 1.624 nan 8.360 nan 0.000 0.418 147 G N 0.078 108.997 108.800 0.197 0.000 2.422 147 G HA2 0.043 4.036 3.960 0.055 0.000 0.607 147 G HA3 0.043 4.036 3.960 0.055 0.000 0.607 147 G C -0.669 174.205 174.900 -0.043 0.000 1.270 147 G CA -0.480 44.605 45.100 -0.026 0.000 0.992 147 G HN 0.720 nan 8.290 nan 0.000 0.499 148 T N -2.263 112.072 114.554 -0.365 0.000 2.930 148 T HA 0.869 5.252 4.350 0.055 0.000 0.290 148 T C -0.776 173.502 174.700 -0.705 0.000 1.052 148 T CA -0.743 61.189 62.100 -0.281 0.000 1.017 148 T CB 2.227 71.018 68.868 -0.129 0.000 1.137 148 T HN 1.125 nan 8.240 nan 0.000 0.511 149 F N -0.365 119.623 119.950 0.063 0.000 2.626 149 F HA 0.440 4.992 4.527 0.041 0.000 0.311 149 F C 0.619 176.449 175.800 0.050 0.000 1.088 149 F CA -1.121 56.913 58.000 0.056 0.000 0.949 149 F CB 2.021 41.054 39.000 0.056 0.000 1.322 149 F HN 0.538 nan 8.300 nan 0.000 0.461 150 D N 0.201 120.755 120.400 0.257 0.000 2.240 150 D HA 0.077 4.750 4.640 0.055 0.000 0.206 150 D C -0.176 176.232 176.300 0.180 0.000 0.963 150 D CA 1.167 55.269 54.000 0.170 0.000 0.863 150 D CB 1.193 42.077 40.800 0.141 0.000 0.973 150 D HN 0.127 nan 8.370 nan 0.000 0.501 151 V N 0.698 120.753 119.914 0.235 0.000 2.888 151 V HA 0.429 4.582 4.120 0.055 0.000 0.309 151 V C -1.730 174.456 176.094 0.154 0.000 1.114 151 V CA -0.741 61.677 62.300 0.196 0.000 0.940 151 V CB 2.589 34.580 31.823 0.279 0.000 1.021 151 V HN -0.139 nan 8.190 nan 0.000 0.426 152 I N 7.336 127.944 120.570 0.063 0.000 2.478 152 I HA 0.614 4.817 4.170 0.055 0.000 0.287 152 I C -0.928 175.188 176.117 -0.001 0.000 1.042 152 I CA -0.412 60.829 61.300 -0.098 0.000 1.067 152 I CB 1.625 39.558 38.000 -0.112 0.000 1.233 152 I HN 0.691 nan 8.210 nan 0.000 0.431 153 F N 3.398 123.304 119.950 -0.073 0.000 2.629 153 F HA 0.885 5.448 4.527 0.060 0.000 0.316 153 F C -0.545 175.313 175.800 0.097 0.000 1.081 153 F CA -1.058 56.941 58.000 -0.001 0.000 0.954 153 F CB 1.937 40.961 39.000 0.038 0.000 1.337 153 F HN 0.289 nan 8.300 nan 0.000 0.474 154 S N 0.146 116.086 115.700 0.401 0.000 2.543 154 S HA 0.719 5.222 4.470 0.055 0.000 0.274 154 S C -1.583 173.178 174.600 0.268 0.000 1.149 154 S CA -0.240 58.119 58.200 0.265 0.000 0.866 154 S CB 1.470 64.802 63.200 0.221 0.000 1.111 154 S HN 1.398 nan 8.310 nan 0.000 0.457 155 A N 4.695 127.635 122.820 0.200 0.000 2.736 155 A HA 0.653 5.005 4.320 0.055 0.000 0.335 155 A C -2.607 175.089 177.584 0.187 0.000 1.446 155 A CA -1.378 50.780 52.037 0.203 0.000 1.028 155 A CB -0.432 18.703 19.000 0.225 0.000 1.154 155 A HN 0.523 nan 8.150 nan 0.000 0.507 156 P HA 0.152 nan 4.420 nan 0.000 0.269 156 P C -1.681 175.664 177.300 0.075 0.000 1.215 156 P CA -1.134 62.057 63.100 0.152 0.000 0.780 156 P CB 0.404 32.322 31.700 0.365 0.000 0.898 157 P HA -0.221 nan 4.420 nan 0.000 0.215 157 P C 0.595 177.692 177.300 -0.337 0.000 1.153 157 P CA 1.773 64.734 63.100 -0.231 0.000 0.853 157 P CB -0.533 31.008 31.700 -0.265 0.000 0.788 158 Y N -6.455 113.895 120.300 0.085 0.000 4.916 158 Y HA -0.277 4.305 4.550 0.054 0.000 0.247 158 Y C -0.238 175.663 175.900 0.001 0.000 0.962 158 Y CA -0.450 57.682 58.100 0.053 0.000 1.933 158 Y CB -3.380 35.068 38.460 -0.020 0.000 1.451 158 Y HN -0.045 nan 8.280 nan 0.000 0.539 176 G N -0.336 108.484 108.800 0.034 0.000 2.710 176 G HA2 0.002 3.994 3.960 0.055 0.000 0.668 176 G HA3 0.002 3.994 3.960 0.055 0.000 0.668 176 G C 0.472 175.342 174.900 -0.052 0.000 1.320 176 G CA 0.527 45.634 45.100 0.012 0.000 0.860 176 G HN 0.593 nan 8.290 nan 0.000 0.538 177 K N -0.741 119.573 120.400 -0.143 0.000 2.097 177 K HA -0.055 4.298 4.320 0.055 0.000 0.206 177 K C 1.491 177.778 176.600 -0.521 0.000 1.049 177 K CA 2.145 58.193 56.287 -0.399 0.000 0.933 177 K CB -0.160 31.961 32.500 -0.632 0.000 0.717 177 K HN 0.586 nan 8.250 nan 0.000 0.442 178 Y N -1.144 119.161 120.300 0.009 0.000 2.612 178 Y HA 0.251 4.833 4.550 0.054 0.000 0.250 178 Y C 1.101 177.009 175.900 0.012 0.000 1.175 178 Y CA 0.099 58.198 58.100 -0.001 0.000 1.205 178 Y CB 0.925 39.374 38.460 -0.018 0.000 1.201 178 Y HN 0.182 nan 8.280 nan 0.000 0.532 179 G N 1.145 110.022 108.800 0.129 0.000 2.143 179 G HA2 -0.322 3.671 3.960 0.055 0.000 0.249 179 G HA3 -0.322 3.671 3.960 0.055 0.000 0.249 179 G C 1.106 176.106 174.900 0.167 0.000 0.981 179 G CA 0.677 45.862 45.100 0.142 0.000 0.665 179 G HN 0.454 nan 8.290 nan 0.000 0.528 180 E N 0.681 120.975 120.200 0.157 0.000 2.447 180 E HA 0.051 4.434 4.350 0.055 0.000 0.195 180 E C 1.597 178.270 176.600 0.122 0.000 1.028 180 E CA 0.792 57.276 56.400 0.140 0.000 0.876 180 E CB -0.126 29.652 29.700 0.131 0.000 0.885 180 E HN 0.645 nan 8.360 nan 0.000 0.500 181 E N 0.671 120.944 120.200 0.122 0.000 2.033 181 E HA -0.233 4.150 4.350 0.055 0.000 0.199 181 E C 1.864 178.524 176.600 0.100 0.000 1.011 181 E CA 1.474 57.930 56.400 0.094 0.000 0.815 181 E CB -0.386 29.367 29.700 0.089 0.000 0.755 181 E HN 0.310 nan 8.360 nan 0.000 0.451 182 F N 1.357 121.326 119.950 0.031 0.000 2.091 182 F HA -0.259 4.301 4.527 0.056 0.000 0.299 182 F C 2.501 178.310 175.800 0.014 0.000 1.103 182 F CA 2.080 60.095 58.000 0.024 0.000 1.228 182 F CB -0.325 38.696 39.000 0.035 0.000 0.984 182 F HN -0.007 nan 8.300 nan 0.000 0.477 183 S N -0.338 115.397 115.700 0.059 0.000 2.383 183 S HA -0.144 4.359 4.470 0.055 0.000 0.227 183 S C 2.099 176.605 174.600 -0.158 0.000 1.026 183 S CA 1.224 59.401 58.200 -0.039 0.000 0.981 183 S CB -0.451 62.792 63.200 0.072 0.000 0.818 183 S HN 0.265 nan 8.310 nan 0.000 0.472 184 V N 1.690 121.542 119.914 -0.103 0.000 2.379 184 V HA -0.142 4.010 4.120 0.055 0.000 0.245 184 V C 2.135 178.149 176.094 -0.133 0.000 1.044 184 V CA 1.588 63.821 62.300 -0.113 0.000 1.036 184 V CB -0.506 31.289 31.823 -0.048 0.000 0.664 184 V HN 0.379 nan 8.190 nan 0.000 0.453 185 K N -0.018 120.289 120.400 -0.156 0.000 2.057 185 K HA -0.146 4.207 4.320 0.055 0.000 0.206 185 K C 2.026 178.500 176.600 -0.210 0.000 1.050 185 K CA 1.254 57.445 56.287 -0.161 0.000 0.935 185 K CB -0.526 31.885 32.500 -0.148 0.000 0.715 185 K HN 0.264 nan 8.250 nan 0.000 0.439 186 L N 1.442 122.444 121.223 -0.367 0.000 1.990 186 L HA -0.178 4.195 4.340 0.055 0.000 0.213 186 L C 1.769 178.538 176.870 -0.168 0.000 1.072 186 L CA 1.718 56.361 54.840 -0.327 0.000 0.755 186 L CB -0.555 41.238 42.059 -0.443 0.000 0.889 186 L HN 0.165 nan 8.230 nan 0.000 0.432 187 L N -0.708 120.401 121.223 -0.190 0.000 2.083 187 L HA -0.219 4.153 4.340 0.055 0.000 0.209 187 L C 2.558 179.488 176.870 0.099 0.000 1.083 187 L CA 1.533 56.290 54.840 -0.139 0.000 0.752 187 L CB -0.638 41.205 42.059 -0.361 0.000 0.899 187 L HN 0.376 nan 8.230 nan 0.000 0.433 188 E N -0.017 120.197 120.200 0.023 0.000 2.051 188 E HA -0.241 4.142 4.350 0.055 0.000 0.192 188 E C 2.103 178.766 176.600 0.105 0.000 0.991 188 E CA 1.377 57.806 56.400 0.047 0.000 0.799 188 E CB -0.035 29.657 29.700 -0.013 0.000 0.748 188 E HN 0.530 nan 8.360 nan 0.000 0.449 189 E N 0.083 120.328 120.200 0.075 0.000 2.216 189 E HA -0.078 4.305 4.350 0.055 0.000 0.192 189 E C 1.957 178.700 176.600 0.238 0.000 0.988 189 E CA 0.557 57.031 56.400 0.123 0.000 0.834 189 E CB 0.048 29.769 29.700 0.035 0.000 0.772 189 E HN 0.182 nan 8.360 nan 0.000 0.479 190 A N 0.871 123.813 122.820 0.203 0.000 1.969 190 A HA -0.152 4.201 4.320 0.055 0.000 0.218 190 A C 1.836 179.612 177.584 0.320 0.000 1.169 190 A CA 0.590 52.767 52.037 0.233 0.000 0.635 190 A CB -0.639 18.448 19.000 0.145 0.000 0.810 190 A HN 0.259 nan 8.150 nan 0.000 0.445 191 F N 1.255 121.321 119.950 0.193 0.000 2.063 191 F HA -0.286 4.269 4.527 0.047 0.000 0.298 191 F C 1.523 177.352 175.800 0.049 0.000 1.105 191 F CA 2.497 60.557 58.000 0.100 0.000 1.215 191 F CB -0.158 38.833 39.000 -0.016 0.000 0.972 191 F HN 0.247 nan 8.300 nan 0.000 0.483 192 D N -2.009 118.503 120.400 0.187 0.000 2.363 192 D HA -0.058 4.615 4.640 0.055 0.000 0.226 192 D C 1.028 177.191 176.300 -0.229 0.000 1.020 192 D CA 0.924 54.897 54.000 -0.044 0.000 0.892 192 D CB -0.299 40.444 40.800 -0.096 0.000 0.900 192 D HN 0.465 nan 8.370 nan 0.000 0.531 193 H N -1.291 117.826 119.070 0.079 0.000 2.542 193 H HA 0.334 4.902 4.556 0.019 0.000 0.283 193 H C -0.174 175.236 175.328 0.137 0.000 1.059 193 H CA -0.150 55.974 56.048 0.127 0.000 1.162 193 H CB 0.480 30.373 29.762 0.219 0.000 1.539 193 H HN -0.046 nan 8.280 nan 0.000 0.543 194 L N 1.117 122.396 121.223 0.092 0.000 2.307 194 L HA 0.290 4.663 4.340 0.055 0.000 0.284 194 L C 0.010 176.857 176.870 -0.038 0.000 1.023 194 L CA -0.705 54.164 54.840 0.049 0.000 0.810 194 L CB 1.663 43.725 42.059 0.005 0.000 1.231 194 L HN 0.258 nan 8.230 nan 0.000 0.423 195 N N 3.198 121.898 118.700 -0.001 0.000 2.381 195 N HA 0.098 4.871 4.740 0.055 0.000 0.241 195 N C -2.426 173.069 175.510 -0.024 0.000 1.279 195 N CA -1.139 51.899 53.050 -0.019 0.000 0.896 195 N CB 0.084 38.575 38.487 0.006 0.000 1.118 195 N HN 0.356 nan 8.380 nan 0.000 0.438 196 P HA -0.036 nan 4.420 nan 0.000 0.264 196 P C 0.751 178.066 177.300 0.024 0.000 1.179 196 P CA 0.797 63.888 63.100 -0.015 0.000 0.763 196 P CB 0.318 32.015 31.700 -0.005 0.000 0.806 197 G N 1.768 110.597 108.800 0.049 0.000 2.175 197 G HA2 -0.219 3.774 3.960 0.055 0.000 0.265 197 G HA3 -0.219 3.774 3.960 0.055 0.000 0.265 197 G C 0.714 175.691 174.900 0.128 0.000 0.979 197 G CA 0.066 45.232 45.100 0.110 0.000 0.663 197 G HN 0.905 nan 8.290 nan 0.000 0.533 198 G N -0.198 108.652 108.800 0.083 0.000 2.636 198 G HA2 0.545 4.537 3.960 0.055 0.000 0.246 198 G HA3 0.545 4.537 3.960 0.055 0.000 0.246 198 G C 0.200 175.142 174.900 0.070 0.000 1.216 198 G CA 0.517 45.667 45.100 0.083 0.000 0.854 198 G HN 1.015 nan 8.290 nan 0.000 0.572 199 K N -1.495 118.909 120.400 0.007 0.000 2.509 199 K HA 0.642 4.995 4.320 0.055 0.000 0.266 199 K C -1.729 174.798 176.600 -0.122 0.000 0.987 199 K CA -0.895 55.315 56.287 -0.130 0.000 0.868 199 K CB 2.089 34.292 32.500 -0.495 0.000 1.421 199 K HN 0.243 nan 8.250 nan 0.000 0.444 200 V N 0.405 120.210 119.914 -0.182 0.000 2.448 200 V HA 0.625 4.778 4.120 0.055 0.000 0.295 200 V C -0.560 175.400 176.094 -0.223 0.000 1.025 200 V CA -0.832 61.371 62.300 -0.160 0.000 0.859 200 V CB 1.129 32.849 31.823 -0.171 0.000 0.988 200 V HN 0.931 nan 8.190 nan 0.000 0.431 201 A N 6.030 128.650 122.820 -0.334 0.000 2.342 201 A HA 0.939 5.292 4.320 0.055 0.000 0.323 201 A C -0.920 176.777 177.584 0.188 0.000 1.125 201 A CA -0.550 51.280 52.037 -0.345 0.000 0.785 201 A CB 0.974 19.112 19.000 -1.436 0.000 1.221 201 A HN 0.814 nan 8.150 nan 0.000 0.463 202 L N 1.926 123.341 121.223 0.319 0.000 2.362 202 L HA 0.419 4.792 4.340 0.055 0.000 0.275 202 L C -0.994 176.003 176.870 0.212 0.000 0.998 202 L CA -0.727 54.291 54.840 0.297 0.000 0.820 202 L CB 1.804 43.997 42.059 0.223 0.000 1.270 202 L HN 0.792 nan 8.230 nan 0.000 0.415 203 Y N 4.310 124.419 120.300 -0.319 0.000 2.335 203 Y HA 0.723 5.305 4.550 0.054 0.000 0.339 203 Y C -1.180 174.621 175.900 -0.164 0.000 0.987 203 Y CA -0.446 57.325 58.100 -0.549 0.000 1.140 203 Y CB 0.842 38.605 38.460 -1.162 0.000 1.173 203 Y HN 0.429 nan 8.280 nan 0.000 0.486 204 L N 8.480 129.458 121.223 -0.409 0.000 2.424 204 L HA 0.579 4.952 4.340 0.055 0.000 0.258 204 L C -2.442 174.149 176.870 -0.465 0.000 0.995 204 L CA -2.275 52.367 54.840 -0.331 0.000 0.821 204 L CB 3.090 45.055 42.059 -0.157 0.000 1.383 204 L HN 0.487 nan 8.230 nan 0.000 0.410 205 P HA 0.046 nan 4.420 nan 0.000 0.276 205 P C -0.873 176.221 177.300 -0.344 0.000 1.252 205 P CA -0.299 62.493 63.100 -0.514 0.000 0.802 205 P CB 0.766 31.961 31.700 -0.841 0.000 1.035 206 D N 0.772 121.065 120.400 -0.178 0.000 2.848 206 D HA 0.030 4.703 4.640 0.055 0.000 0.232 206 D C -0.440 175.737 176.300 -0.205 0.000 1.107 206 D CA 0.452 54.391 54.000 -0.101 0.000 1.020 206 D CB -1.039 39.783 40.800 0.037 0.000 1.148 206 D HN 0.143 nan 8.370 nan 0.000 0.453 207 K N 1.057 121.277 120.400 -0.300 0.000 2.507 207 K HA 0.107 4.460 4.320 0.055 0.000 0.253 207 K C 0.855 177.300 176.600 -0.257 0.000 0.969 207 K CA -0.484 55.654 56.287 -0.248 0.000 0.908 207 K CB 1.951 34.297 32.500 -0.255 0.000 1.127 207 K HN 0.092 nan 8.250 nan 0.000 0.437 208 E N 3.468 123.538 120.200 -0.216 0.000 2.017 208 E HA -0.245 4.138 4.350 0.055 0.000 0.193 208 E C 1.045 177.506 176.600 -0.233 0.000 0.997 208 E CA 1.737 58.007 56.400 -0.217 0.000 0.804 208 E CB 0.250 29.851 29.700 -0.165 0.000 0.757 208 E HN 0.379 nan 8.360 nan 0.000 0.448 209 K N 0.039 120.289 120.400 -0.251 0.000 2.044 209 K HA -0.189 4.164 4.320 0.055 0.000 0.210 209 K C 2.261 178.601 176.600 -0.432 0.000 1.049 209 K CA 1.581 57.621 56.287 -0.412 0.000 0.927 209 K CB -0.372 31.811 32.500 -0.528 0.000 0.713 209 K HN 0.205 nan 8.250 nan 0.000 0.443 210 L N 1.026 122.086 121.223 -0.272 0.000 2.012 210 L HA -0.176 4.197 4.340 0.055 0.000 0.210 210 L C 1.763 178.544 176.870 -0.149 0.000 1.073 210 L CA 1.638 56.385 54.840 -0.156 0.000 0.748 210 L CB -0.284 41.716 42.059 -0.097 0.000 0.891 210 L HN 0.157 nan 8.230 nan 0.000 0.431 211 L N -0.149 120.955 121.223 -0.199 0.000 2.083 211 L HA -0.178 4.195 4.340 0.055 0.000 0.209 211 L C 2.357 179.162 176.870 -0.109 0.000 1.083 211 L CA 1.150 55.885 54.840 -0.175 0.000 0.752 211 L CB -0.898 40.978 42.059 -0.305 0.000 0.899 211 L HN 0.396 nan 8.230 nan 0.000 0.433 212 N N -0.245 118.368 118.700 -0.144 0.000 2.188 212 N HA -0.113 4.660 4.740 0.055 0.000 0.184 212 N C 1.929 177.396 175.510 -0.071 0.000 1.018 212 N CA 1.155 54.142 53.050 -0.106 0.000 0.858 212 N CB -0.327 38.078 38.487 -0.136 0.000 0.989 212 N HN 0.128 nan 8.380 nan 0.000 0.426 213 V N 2.059 121.908 119.914 -0.108 0.000 2.295 213 V HA -0.161 3.991 4.120 0.055 0.000 0.246 213 V C 2.319 178.420 176.094 0.011 0.000 1.049 213 V CA 1.192 63.462 62.300 -0.051 0.000 1.024 213 V CB -0.409 31.379 31.823 -0.057 0.000 0.648 213 V HN 0.203 nan 8.190 nan 0.000 0.447 214 I N -0.553 120.032 120.570 0.025 0.000 2.226 214 I HA -0.245 3.958 4.170 0.055 0.000 0.245 214 I C 2.591 178.805 176.117 0.162 0.000 1.100 214 I CA 1.606 62.944 61.300 0.063 0.000 1.374 214 I CB -0.449 37.603 38.000 0.087 0.000 1.057 214 I HN 0.269 nan 8.210 nan 0.000 0.413 215 K N 0.533 121.056 120.400 0.205 0.000 2.002 215 K HA -0.181 4.172 4.320 0.055 0.000 0.209 215 K C 2.091 178.825 176.600 0.223 0.000 1.048 215 K CA 1.323 57.783 56.287 0.289 0.000 0.930 215 K CB -0.139 32.435 32.500 0.124 0.000 0.714 215 K HN 0.207 nan 8.250 nan 0.000 0.438 216 E N 0.649 120.916 120.200 0.111 0.000 2.110 216 E HA -0.157 4.226 4.350 0.055 0.000 0.193 216 E C 2.000 178.648 176.600 0.081 0.000 0.988 216 E CA 1.012 57.462 56.400 0.084 0.000 0.804 216 E CB -0.130 29.594 29.700 0.040 0.000 0.745 216 E HN 0.193 nan 8.360 nan 0.000 0.458 217 R N 0.046 120.580 120.500 0.056 0.000 2.075 217 R HA -0.028 4.345 4.340 0.055 0.000 0.232 217 R C 2.405 178.717 176.300 0.020 0.000 1.126 217 R CA 1.260 57.372 56.100 0.021 0.000 0.963 217 R CB -1.193 29.101 30.300 -0.011 0.000 0.858 217 R HN 0.317 nan 8.270 nan 0.000 0.435 218 G N 0.967 109.765 108.800 -0.004 0.000 2.422 218 G HA2 -0.171 3.822 3.960 0.055 0.000 0.218 218 G HA3 -0.171 3.822 3.960 0.055 0.000 0.218 218 G C 1.622 176.710 174.900 0.313 0.000 1.140 218 G CA 0.290 45.370 45.100 -0.035 0.000 0.775 218 G HN 0.210 nan 8.290 nan 0.000 0.545 219 I N 0.126 120.873 120.570 0.294 0.000 2.252 219 I HA -0.104 4.099 4.170 0.055 0.000 0.245 219 I C 2.708 178.913 176.117 0.146 0.000 1.102 219 I CA 1.011 62.464 61.300 0.255 0.000 1.385 219 I CB -0.133 37.986 38.000 0.198 0.000 1.064 219 I HN 0.082 nan 8.210 nan 0.000 0.414 220 K N 0.680 121.134 120.400 0.091 0.000 2.281 220 K HA -0.125 4.228 4.320 0.055 0.000 0.203 220 K C 1.874 178.465 176.600 -0.015 0.000 1.046 220 K CA 1.111 57.416 56.287 0.031 0.000 0.938 220 K CB -0.100 32.410 32.500 0.016 0.000 0.737 220 K HN 0.341 nan 8.250 nan 0.000 0.458 221 L N -0.916 120.309 121.223 0.002 0.000 2.478 221 L HA 0.014 4.387 4.340 0.055 0.000 0.223 221 L C 1.323 178.025 176.870 -0.281 0.000 1.140 221 L CA 0.645 55.407 54.840 -0.130 0.000 0.842 221 L CB 0.145 42.193 42.059 -0.018 0.000 0.953 221 L HN 0.476 nan 8.230 nan 0.000 0.452 222 G N -2.037 106.716 108.800 -0.078 0.000 2.211 222 G HA2 -0.240 3.752 3.960 0.055 0.000 0.201 222 G HA3 -0.240 3.752 3.960 0.055 0.000 0.201 222 G C -0.026 174.930 174.900 0.095 0.000 0.997 222 G CA -0.643 44.428 45.100 -0.049 0.000 0.652 222 G HN 0.152 nan 8.290 nan 0.000 0.500 223 Y N 2.327 122.788 120.300 0.269 0.000 2.301 223 Y HA 0.537 5.118 4.550 0.051 0.000 0.328 223 Y C 1.284 177.364 175.900 0.300 0.000 1.242 223 Y CA 0.123 58.424 58.100 0.336 0.000 1.323 223 Y CB 1.078 39.799 38.460 0.435 0.000 1.266 223 Y HN 0.321 nan 8.280 nan 0.000 0.527 224 S N 0.694 116.680 115.700 0.476 0.000 2.687 224 S HA 0.753 5.256 4.470 0.055 0.000 0.283 224 S C -0.883 173.926 174.600 0.348 0.000 1.170 224 S CA -0.817 57.584 58.200 0.334 0.000 1.008 224 S CB 1.832 65.149 63.200 0.195 0.000 1.026 224 S HN 0.557 nan 8.310 nan 0.000 0.541 225 V N 0.708 120.717 119.914 0.158 0.000 2.789 225 V HA 0.597 4.750 4.120 0.055 0.000 0.311 225 V C -1.451 174.644 176.094 0.003 0.000 1.073 225 V CA -0.801 61.463 62.300 -0.060 0.000 0.921 225 V CB 2.051 33.667 31.823 -0.344 0.000 1.009 225 V HN 1.007 nan 8.190 nan 0.000 0.426 226 K N 3.752 124.170 120.400 0.030 0.000 2.323 226 K HA 0.484 4.837 4.320 0.055 0.000 0.259 226 K C -1.522 175.079 176.600 0.002 0.000 0.947 226 K CA -0.645 55.680 56.287 0.065 0.000 0.819 226 K CB 1.688 34.309 32.500 0.202 0.000 1.109 226 K HN 0.662 nan 8.250 nan 0.000 0.429 227 D N 4.280 124.697 120.400 0.027 0.000 2.414 227 D HA 0.332 5.005 4.640 0.055 0.000 0.232 227 D C -0.896 175.477 176.300 0.121 0.000 1.070 227 D CA -0.426 53.620 54.000 0.076 0.000 0.839 227 D CB 0.591 41.434 40.800 0.071 0.000 1.079 227 D HN 0.394 nan 8.370 nan 0.000 0.521 228 I N 3.012 123.683 120.570 0.168 0.000 2.433 228 I HA 0.329 4.532 4.170 0.055 0.000 0.292 228 I C 0.234 176.468 176.117 0.195 0.000 1.001 228 I CA -0.883 60.527 61.300 0.184 0.000 1.119 228 I CB 1.944 40.075 38.000 0.219 0.000 1.289 228 I HN 0.081 nan 8.210 nan 0.000 0.438 229 K N 7.171 127.629 120.400 0.096 0.000 2.270 229 K HA 0.705 5.058 4.320 0.055 0.000 0.255 229 K C -1.614 175.162 176.600 0.293 0.000 0.936 229 K CA -0.468 55.735 56.287 -0.140 0.000 0.809 229 K CB 1.703 33.999 32.500 -0.339 0.000 1.131 229 K HN 0.525 nan 8.250 nan 0.000 0.427 230 F N -0.053 120.001 119.950 0.173 0.000 2.668 230 F HA 0.463 5.022 4.527 0.054 0.000 0.309 230 F C -1.374 174.377 175.800 -0.081 0.000 1.117 230 F CA -1.161 56.924 58.000 0.142 0.000 0.951 230 F CB 1.270 40.323 39.000 0.087 0.000 1.323 230 F HN 0.250 nan 8.300 nan 0.000 0.451 231 K N 2.302 122.469 120.400 -0.389 0.000 2.389 231 K HA 0.623 4.976 4.320 0.055 0.000 0.261 231 K C -1.078 175.387 176.600 -0.226 0.000 1.014 231 K CA -0.664 55.184 56.287 -0.731 0.000 0.920 231 K CB 1.491 33.090 32.500 -1.502 0.000 1.149 231 K HN 0.822 nan 8.250 nan 0.000 0.444 232 V N 0.493 120.388 119.914 -0.032 0.000 2.637 232 V HA 0.640 4.792 4.120 0.055 0.000 0.296 232 V C -0.334 175.823 176.094 0.106 0.000 1.118 232 V CA -0.260 62.102 62.300 0.104 0.000 1.230 232 V CB 0.967 32.960 31.823 0.283 0.000 1.360 232 V HN 0.691 nan 8.190 nan 0.000 0.620 233 G N 0.461 109.278 108.800 0.028 0.000 3.532 233 G HA2 0.471 4.463 3.960 0.055 0.000 0.272 233 G HA3 0.471 4.463 3.960 0.055 0.000 0.272 233 G C -0.562 174.291 174.900 -0.078 0.000 3.843 233 G CA 0.242 45.290 45.100 -0.087 0.000 0.482 233 G HN 0.485 nan 8.290 nan 0.000 0.274 237 R N 1.999 122.336 120.500 -0.271 0.000 2.854 237 R HA 0.589 4.962 4.340 0.055 0.000 0.271 237 R C -0.968 174.946 176.300 -0.644 0.000 0.994 237 R CA -0.999 54.769 56.100 -0.554 0.000 0.945 237 R CB 2.218 32.010 30.300 -0.846 0.000 1.194 237 R HN 0.527 nan 8.270 nan 0.000 0.476 238 H N -0.420 118.413 119.070 -0.395 0.000 2.667 238 H HA 0.225 4.814 4.556 0.055 0.000 0.353 238 H C -0.821 174.569 175.328 0.103 0.000 1.072 238 H CA -0.369 55.620 56.048 -0.098 0.000 1.214 238 H CB 2.651 32.353 29.762 -0.100 0.000 1.600 238 H HN 0.360 nan 8.280 nan 0.000 0.527 239 S N 3.690 119.664 115.700 0.457 0.000 2.448 239 S HA 0.277 4.780 4.470 0.055 0.000 0.320 239 S C -0.717 174.072 174.600 0.314 0.000 1.071 239 S CA -0.732 57.814 58.200 0.576 0.000 1.113 239 S CB -0.179 63.443 63.200 0.703 0.000 0.972 239 S HN 0.289 nan 8.310 nan 0.000 0.465 240 L N 6.553 127.907 121.223 0.218 0.000 2.255 240 L HA 0.562 4.935 4.340 0.055 0.000 0.289 240 L C -0.541 176.249 176.870 -0.134 0.000 1.046 240 L CA 0.106 54.936 54.840 -0.017 0.000 0.816 240 L CB 0.933 43.024 42.059 0.053 0.000 1.197 240 L HN 0.631 nan 8.230 nan 0.000 0.427 241 I N 4.150 124.545 120.570 -0.292 0.000 2.362 241 I HA 0.350 4.553 4.170 0.055 0.000 0.289 241 I C -0.761 175.031 176.117 -0.542 0.000 0.994 241 I CA -0.301 60.775 61.300 -0.373 0.000 1.158 241 I CB 1.029 38.864 38.000 -0.275 0.000 1.315 241 I HN 0.267 nan 8.210 nan 0.000 0.451 242 F N 5.904 125.629 119.950 -0.376 0.000 2.427 242 F HA 0.503 5.065 4.527 0.058 0.000 0.346 242 F C -0.349 175.312 175.800 -0.232 0.000 1.120 242 F CA -0.453 57.394 58.000 -0.255 0.000 1.033 242 F CB 1.038 39.671 39.000 -0.612 0.000 1.126 242 F HN 0.188 nan 8.300 nan 0.000 0.462 243 F N 3.309 123.444 119.950 0.308 0.000 2.404 243 F HA 0.345 4.906 4.527 0.057 0.000 0.354 243 F C 1.225 177.260 175.800 0.392 0.000 1.122 243 F CA -0.663 57.500 58.000 0.272 0.000 1.080 243 F CB 1.748 40.839 39.000 0.151 0.000 1.131 243 F HN 0.502 nan 8.300 nan 0.000 0.471 244 K N 2.737 123.395 120.400 0.431 0.000 1.991 244 K HA 0.278 4.631 4.320 0.055 0.000 0.207 244 K C 1.187 177.873 176.600 0.145 0.000 1.045 244 K CA 1.297 57.688 56.287 0.175 0.000 0.937 244 K CB -0.319 32.133 32.500 -0.081 0.000 0.720 244 K HN 0.930 nan 8.250 nan 0.000 0.438 245 G N 0.083 108.977 108.800 0.157 0.000 2.527 245 G HA2 -0.252 3.741 3.960 0.055 0.000 0.227 245 G HA3 -0.252 3.741 3.960 0.055 0.000 0.227 245 G C -0.025 174.908 174.900 0.055 0.000 1.291 245 G CA -0.377 44.796 45.100 0.122 0.000 0.904 245 G HN 0.524 nan 8.290 nan 0.000 0.577 246 I N 0.000 120.599 120.570 0.048 0.000 2.984 246 I HA 0.000 4.203 4.170 0.055 0.000 0.288 246 I CA 0.000 61.318 61.300 0.030 0.000 1.566 246 I CB 0.000 38.014 38.000 0.024 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494