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 3gr5_1_A DATA FIRST_RESID 21 DATA SEQUENCE MSSLEKRLGK NEYFIITKSS PVRAILNDFA ANYSIPVFIS SSVNDDFSGE DATA SEQUENCE IKNEKPVKVL EKLSKLYHLT WYYDENILYI YKTNEISRSI ITPTYLDIDS DATA SEQUENCE LLKYLSDTIS VNKNScNVRK ITTFNSIEVR GVPEcIKYIT SLSESLDKEA DATA SEQUENCE QSK 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.328 176.300 0.046 0.000 1.140 21 M CA 0.000 55.320 55.300 0.033 0.000 0.988 21 M CB 0.000 32.614 32.600 0.022 0.000 1.302 22 S N 0.449 116.187 115.700 0.064 0.000 2.559 22 S HA 0.190 4.661 4.470 0.001 0.000 0.282 22 S C 1.018 175.665 174.600 0.077 0.000 1.336 22 S CA 0.199 58.454 58.200 0.093 0.000 1.037 22 S CB 0.435 63.726 63.200 0.151 0.000 0.853 22 S HN 1.105 nan 8.310 nan 0.000 0.523 23 S N 3.089 118.862 115.700 0.122 0.000 2.382 23 S HA -0.128 4.342 4.470 0.001 0.000 0.228 23 S C 1.790 176.432 174.600 0.070 0.000 1.027 23 S CA 0.873 59.157 58.200 0.140 0.000 0.991 23 S CB -0.798 62.538 63.200 0.226 0.000 0.823 23 S HN 0.710 nan 8.310 nan 0.000 0.469 24 L N 1.610 122.829 121.223 -0.008 0.000 2.056 24 L HA -0.078 4.263 4.340 0.001 0.000 0.207 24 L C 2.772 179.467 176.870 -0.292 0.000 1.078 24 L CA 2.401 56.993 54.840 -0.414 0.000 0.749 24 L CB -0.670 41.094 42.059 -0.493 0.000 0.901 24 L HN 0.555 nan 8.230 nan 0.000 0.433 25 E N 0.237 120.352 120.200 -0.141 0.000 2.072 25 E HA -0.306 4.044 4.350 0.001 0.000 0.191 25 E C 2.213 178.750 176.600 -0.104 0.000 0.985 25 E CA 1.262 57.589 56.400 -0.122 0.000 0.801 25 E CB -0.021 29.656 29.700 -0.039 0.000 0.750 25 E HN 0.349 nan 8.360 nan 0.000 0.452 26 K N 0.549 120.915 120.400 -0.058 0.000 2.103 26 K HA -0.190 4.130 4.320 0.001 0.000 0.207 26 K C 2.351 178.917 176.600 -0.057 0.000 1.048 26 K CA 1.441 57.706 56.287 -0.036 0.000 0.930 26 K CB -0.048 32.453 32.500 0.001 0.000 0.716 26 K HN -0.008 nan 8.250 nan 0.000 0.444 27 R N 0.206 120.649 120.500 -0.094 0.000 2.093 27 R HA 0.031 4.371 4.340 0.001 0.000 0.224 27 R C 2.137 178.347 176.300 -0.151 0.000 1.101 27 R CA 0.760 56.798 56.100 -0.104 0.000 0.979 27 R CB -0.045 30.176 30.300 -0.131 0.000 0.877 27 R HN 0.197 nan 8.270 nan 0.000 0.441 28 L N 0.224 121.296 121.223 -0.251 0.000 2.201 28 L HA 0.027 4.368 4.340 0.001 0.000 0.212 28 L C 1.405 178.124 176.870 -0.250 0.000 1.105 28 L CA 0.785 55.395 54.840 -0.383 0.000 0.775 28 L CB -0.700 41.044 42.059 -0.526 0.000 0.913 28 L HN 0.566 nan 8.230 nan 0.000 0.440 29 G N 0.293 109.009 108.800 -0.139 0.000 2.601 29 G HA2 -0.344 3.616 3.960 0.001 0.000 0.252 29 G HA3 -0.344 3.616 3.960 0.001 0.000 0.252 29 G C 0.362 175.234 174.900 -0.046 0.000 1.294 29 G CA 0.358 45.426 45.100 -0.053 0.000 0.912 29 G HN 0.295 nan 8.290 nan 0.000 0.574 30 K N 0.257 120.669 120.400 0.020 0.000 2.402 30 K HA 0.139 4.459 4.320 0.001 0.000 0.204 30 K C 0.219 176.878 176.600 0.099 0.000 1.056 30 K CA -0.265 56.045 56.287 0.039 0.000 1.069 30 K CB 0.335 32.856 32.500 0.034 0.000 0.888 30 K HN 0.362 nan 8.250 nan 0.000 0.546 31 N N 3.540 122.335 118.700 0.159 0.000 2.475 31 N HA -0.024 4.716 4.740 0.001 0.000 0.267 31 N C -0.390 175.331 175.510 0.351 0.000 1.169 31 N CA 0.300 53.490 53.050 0.233 0.000 0.947 31 N CB 0.548 39.176 38.487 0.236 0.000 1.061 31 N HN 0.197 nan 8.380 nan 0.000 0.466 32 E N 0.713 121.122 120.200 0.347 0.000 2.312 32 E HA 0.223 4.573 4.350 0.001 0.000 0.259 32 E C -0.923 175.996 176.600 0.531 0.000 1.122 32 E CA -0.632 55.990 56.400 0.371 0.000 0.922 32 E CB 0.847 30.678 29.700 0.217 0.000 1.109 32 E HN 0.449 nan 8.360 nan 0.000 0.442 33 Y N 0.592 120.993 120.300 0.169 0.000 2.409 33 Y HA 0.467 5.017 4.550 0.001 0.000 0.339 33 Y C -1.622 174.178 175.900 -0.166 0.000 1.033 33 Y CA -1.471 56.762 58.100 0.222 0.000 1.094 33 Y CB 1.116 39.800 38.460 0.373 0.000 1.210 33 Y HN 0.475 nan 8.280 nan 0.000 0.456 34 F N 7.073 126.712 119.950 -0.519 0.000 2.562 34 F HA 0.620 5.147 4.527 0.001 0.000 0.319 34 F C -0.765 174.661 175.800 -0.623 0.000 1.154 34 F CA -0.685 57.078 58.000 -0.395 0.000 0.931 34 F CB 1.734 40.615 39.000 -0.198 0.000 1.198 34 F HN 0.374 nan 8.300 nan 0.000 0.444 35 I N 4.241 124.636 120.570 -0.292 0.000 2.918 35 I HA 0.618 4.788 4.170 0.001 0.000 0.301 35 I C -1.721 174.400 176.117 0.007 0.000 1.312 35 I CA -0.661 60.538 61.300 -0.169 0.000 1.007 35 I CB 2.387 40.255 38.000 -0.219 0.000 1.281 35 I HN 0.475 nan 8.210 nan 0.000 0.440 36 I N 4.256 124.850 120.570 0.040 0.000 2.686 36 I HA 0.552 4.723 4.170 0.001 0.000 0.295 36 I C -0.808 175.371 176.117 0.105 0.000 1.114 36 I CA -0.538 60.819 61.300 0.095 0.000 1.038 36 I CB 2.314 40.354 38.000 0.067 0.000 1.238 36 I HN 0.498 nan 8.210 nan 0.000 0.420 37 T N 2.920 117.569 114.554 0.158 0.000 2.885 37 T HA 0.267 4.618 4.350 0.001 0.000 0.322 37 T C 0.141 174.915 174.700 0.123 0.000 1.387 37 T CA -0.689 61.491 62.100 0.133 0.000 1.041 37 T CB 1.810 70.770 68.868 0.153 0.000 1.287 37 T HN 0.833 nan 8.240 nan 0.000 0.491 38 K N 1.150 121.598 120.400 0.080 0.000 2.262 38 K HA 0.334 4.654 4.320 0.001 0.000 0.200 38 K C 0.466 177.103 176.600 0.063 0.000 1.049 38 K CA -0.000 56.319 56.287 0.055 0.000 0.979 38 K CB 0.321 32.841 32.500 0.033 0.000 0.773 38 K HN 0.312 nan 8.250 nan 0.000 0.474 39 S N 0.308 116.061 115.700 0.088 0.000 2.561 39 S HA 0.264 4.734 4.470 0.001 0.000 0.292 39 S C -1.751 172.909 174.600 0.099 0.000 1.107 39 S CA -0.671 57.587 58.200 0.097 0.000 0.969 39 S CB 1.268 64.502 63.200 0.057 0.000 1.150 39 S HN 0.262 nan 8.310 nan 0.000 0.451 40 S N 4.662 120.443 115.700 0.136 0.000 2.549 40 S HA 0.693 5.163 4.470 0.001 0.000 0.280 40 S C -3.029 171.603 174.600 0.053 0.000 1.109 40 S CA -1.294 56.947 58.200 0.069 0.000 0.905 40 S CB 1.885 65.105 63.200 0.034 0.000 1.081 40 S HN 0.520 nan 8.310 nan 0.000 0.477 41 P HA 0.043 nan 4.420 nan 0.000 0.264 41 P C 0.906 178.155 177.300 -0.086 0.000 1.183 41 P CA 0.004 63.081 63.100 -0.038 0.000 0.763 41 P CB 0.315 31.985 31.700 -0.049 0.000 0.807 42 V N 4.187 124.012 119.914 -0.147 0.000 2.453 42 V HA -0.292 3.829 4.120 0.001 0.000 0.252 42 V C 2.518 178.483 176.094 -0.216 0.000 1.068 42 V CA 2.174 64.319 62.300 -0.259 0.000 1.070 42 V CB -1.016 30.495 31.823 -0.519 0.000 0.664 42 V HN 0.669 nan 8.190 nan 0.000 0.461 43 R N 0.463 120.861 120.500 -0.171 0.000 2.103 43 R HA -0.219 4.121 4.340 0.001 0.000 0.242 43 R C 2.200 178.425 176.300 -0.126 0.000 1.142 43 R CA 1.984 57.995 56.100 -0.148 0.000 0.960 43 R CB -0.406 29.815 30.300 -0.132 0.000 0.858 43 R HN 0.488 nan 8.270 nan 0.000 0.439 44 A N 0.510 123.264 122.820 -0.110 0.000 1.929 44 A HA -0.056 4.264 4.320 0.001 0.000 0.216 44 A C 1.987 179.515 177.584 -0.095 0.000 1.176 44 A CA 0.910 52.896 52.037 -0.085 0.000 0.628 44 A CB -0.258 18.705 19.000 -0.062 0.000 0.816 44 A HN 0.287 nan 8.150 nan 0.000 0.444 45 I N 0.100 120.571 120.570 -0.164 0.000 2.179 45 I HA -0.232 3.938 4.170 0.001 0.000 0.242 45 I C 2.372 178.424 176.117 -0.108 0.000 1.088 45 I CA 1.185 62.360 61.300 -0.208 0.000 1.357 45 I CB -0.503 37.194 38.000 -0.505 0.000 1.051 45 I HN 0.266 nan 8.210 nan 0.000 0.409 46 L N -0.017 121.123 121.223 -0.138 0.000 2.083 46 L HA -0.230 4.110 4.340 0.001 0.000 0.209 46 L C 2.397 179.265 176.870 -0.003 0.000 1.083 46 L CA 1.372 56.162 54.840 -0.083 0.000 0.752 46 L CB -0.786 41.202 42.059 -0.119 0.000 0.899 46 L HN 0.422 nan 8.230 nan 0.000 0.433 47 N N 0.149 118.825 118.700 -0.041 0.000 2.106 47 N HA -0.200 4.540 4.740 0.001 0.000 0.188 47 N C 1.318 176.827 175.510 -0.002 0.000 1.029 47 N CA 1.673 54.703 53.050 -0.033 0.000 0.848 47 N CB 0.040 38.493 38.487 -0.056 0.000 1.007 47 N HN 0.301 nan 8.380 nan 0.000 0.423 48 D N 0.088 120.503 120.400 0.025 0.000 2.178 48 D HA -0.124 4.517 4.640 0.001 0.000 0.202 48 D C 1.633 178.006 176.300 0.121 0.000 0.974 48 D CA 0.404 54.443 54.000 0.065 0.000 0.841 48 D CB -0.542 40.304 40.800 0.077 0.000 0.953 48 D HN 0.287 nan 8.370 nan 0.000 0.478 49 F N 2.048 121.955 119.950 -0.072 0.000 2.046 49 F HA -0.187 4.340 4.527 0.000 0.000 0.297 49 F C 2.258 177.993 175.800 -0.108 0.000 1.123 49 F CA 1.833 59.658 58.000 -0.291 0.000 1.199 49 F CB -0.396 38.312 39.000 -0.485 0.000 0.972 49 F HN -0.050 nan 8.300 nan 0.000 0.474 50 A N 0.282 123.056 122.820 -0.077 0.000 1.898 50 A HA 0.000 4.321 4.320 0.001 0.000 0.216 50 A C 2.365 179.851 177.584 -0.165 0.000 1.181 50 A CA 1.710 53.642 52.037 -0.175 0.000 0.620 50 A CB -1.577 17.392 19.000 -0.050 0.000 0.819 50 A HN 0.541 nan 8.150 nan 0.000 0.442 51 A N 0.138 122.891 122.820 -0.111 0.000 1.930 51 A HA -0.193 4.128 4.320 0.001 0.000 0.217 51 A C 2.022 179.518 177.584 -0.148 0.000 1.175 51 A CA 1.549 53.525 52.037 -0.101 0.000 0.627 51 A CB -0.759 18.203 19.000 -0.065 0.000 0.815 51 A HN 0.667 nan 8.150 nan 0.000 0.443 52 N N -1.222 117.357 118.700 -0.201 0.000 2.205 52 N HA -0.202 4.539 4.740 0.001 0.000 0.186 52 N C 0.782 175.973 175.510 -0.531 0.000 1.015 52 N CA 1.519 54.365 53.050 -0.339 0.000 0.862 52 N CB -0.169 38.111 38.487 -0.346 0.000 0.986 52 N HN 0.566 nan 8.380 nan 0.000 0.429 53 Y N 0.410 120.535 120.300 -0.291 0.000 2.468 53 Y HA 0.253 4.803 4.550 0.001 0.000 0.268 53 Y C 0.932 176.707 175.900 -0.208 0.000 1.177 53 Y CA -0.140 57.786 58.100 -0.289 0.000 1.265 53 Y CB 0.159 38.337 38.460 -0.471 0.000 1.103 53 Y HN -0.134 nan 8.280 nan 0.000 0.522 54 S N 0.967 116.613 115.700 -0.090 0.000 3.682 54 S HA -0.180 4.290 4.470 0.001 0.000 0.354 54 S C -0.221 174.349 174.600 -0.051 0.000 1.034 54 S CA 0.444 58.607 58.200 -0.062 0.000 1.084 54 S CB -2.011 61.162 63.200 -0.045 0.000 0.903 54 S HN 0.384 nan 8.310 nan 0.000 0.470 55 I N 1.086 121.612 120.570 -0.072 0.000 2.410 55 I HA 0.331 4.502 4.170 0.001 0.000 0.286 55 I C -2.376 173.712 176.117 -0.048 0.000 1.009 55 I CA -2.429 58.833 61.300 -0.063 0.000 1.111 55 I CB 1.838 39.756 38.000 -0.136 0.000 1.262 55 I HN -0.100 nan 8.210 nan 0.000 0.443 56 P HA 0.080 nan 4.420 nan 0.000 0.266 56 P C -0.778 176.496 177.300 -0.044 0.000 1.195 56 P CA 0.004 63.086 63.100 -0.030 0.000 0.768 56 P CB 1.026 32.713 31.700 -0.022 0.000 0.838 57 V N 4.886 124.764 119.914 -0.061 0.000 2.760 57 V HA 0.639 4.760 4.120 0.001 0.000 0.309 57 V C -1.594 174.461 176.094 -0.065 0.000 1.077 57 V CA -0.849 61.412 62.300 -0.065 0.000 0.910 57 V CB 1.433 33.224 31.823 -0.054 0.000 1.008 57 V HN 0.387 nan 8.190 nan 0.000 0.424 58 F N 7.083 126.888 119.950 -0.242 0.000 2.495 58 F HA 0.816 5.343 4.527 0.000 0.000 0.327 58 F C -0.865 174.839 175.800 -0.159 0.000 1.103 58 F CA -0.683 57.186 58.000 -0.219 0.000 0.949 58 F CB 1.558 40.362 39.000 -0.327 0.000 1.142 58 F HN 0.398 nan 8.300 nan 0.000 0.457 59 I N 5.259 125.176 120.570 -1.089 0.000 2.439 59 I HA 0.252 4.422 4.170 0.001 0.000 0.285 59 I C -0.275 175.182 176.117 -1.100 0.000 1.021 59 I CA -0.772 60.035 61.300 -0.821 0.000 1.091 59 I CB 2.006 39.758 38.000 -0.414 0.000 1.242 59 I HN 0.704 nan 8.210 nan 0.000 0.439 60 S N 3.456 118.672 115.700 -0.807 0.000 2.573 60 S HA 0.035 4.505 4.470 0.001 0.000 0.277 60 S C 1.362 175.857 174.600 -0.175 0.000 1.346 60 S CA 0.090 58.075 58.200 -0.359 0.000 1.034 60 S CB 1.133 64.358 63.200 0.042 0.000 0.879 60 S HN 0.770 nan 8.310 nan 0.000 0.528 61 S N 2.182 117.851 115.700 -0.050 0.000 2.447 61 S HA -0.086 4.384 4.470 0.001 0.000 0.233 61 S C 1.685 176.290 174.600 0.008 0.000 1.006 61 S CA 0.896 59.083 58.200 -0.023 0.000 0.957 61 S CB -0.859 62.356 63.200 0.025 0.000 0.773 61 S HN 0.697 nan 8.310 nan 0.000 0.507 62 S N 1.042 116.770 115.700 0.048 0.000 2.474 62 S HA 0.089 4.560 4.470 0.001 0.000 0.235 62 S C 0.676 175.299 174.600 0.039 0.000 0.997 62 S CA 0.458 58.696 58.200 0.063 0.000 0.949 62 S CB -0.288 62.980 63.200 0.113 0.000 0.766 62 S HN 0.437 nan 8.310 nan 0.000 0.517 63 V N 4.746 124.658 119.914 -0.003 0.000 2.153 63 V HA 0.121 4.241 4.120 0.001 0.000 0.250 63 V C 0.641 176.696 176.094 -0.064 0.000 1.334 63 V CA -0.223 62.057 62.300 -0.034 0.000 1.249 63 V CB -0.600 31.178 31.823 -0.076 0.000 1.371 63 V HN 0.529 nan 8.190 nan 0.000 0.498 64 N N 0.845 119.525 118.700 -0.034 0.000 2.204 64 N HA 0.058 4.799 4.740 0.001 0.000 0.219 64 N C -0.059 175.430 175.510 -0.035 0.000 1.151 64 N CA -0.452 52.579 53.050 -0.033 0.000 0.867 64 N CB 0.248 38.734 38.487 -0.002 0.000 1.043 64 N HN 0.542 nan 8.380 nan 0.000 0.516 65 D N 0.222 120.581 120.400 -0.069 0.000 2.384 65 D HA 0.192 4.833 4.640 0.001 0.000 0.244 65 D C -0.530 175.721 176.300 -0.081 0.000 1.251 65 D CA 0.257 54.222 54.000 -0.059 0.000 0.961 65 D CB 0.585 41.325 40.800 -0.100 0.000 1.116 65 D HN 0.055 nan 8.370 nan 0.000 0.484 66 D N -0.446 119.958 120.400 0.007 0.000 2.252 66 D HA 0.371 5.012 4.640 0.001 0.000 0.245 66 D C -1.189 175.203 176.300 0.154 0.000 1.009 66 D CA -0.414 53.621 54.000 0.058 0.000 0.870 66 D CB 1.661 42.498 40.800 0.061 0.000 1.251 66 D HN 0.212 nan 8.370 nan 0.000 0.460 67 F N 0.835 120.783 119.950 -0.003 0.000 2.532 67 F HA 0.440 4.967 4.527 0.000 0.000 0.321 67 F C -0.645 175.185 175.800 0.050 0.000 1.089 67 F CA -0.400 57.638 58.000 0.064 0.000 0.926 67 F CB 1.758 40.771 39.000 0.022 0.000 1.168 67 F HN 0.139 nan 8.300 nan 0.000 0.459 68 S N 4.224 119.686 115.700 -0.395 0.000 2.575 68 S HA 0.834 5.304 4.470 0.001 0.000 0.278 68 S C -0.349 173.999 174.600 -0.419 0.000 1.139 68 S CA 0.395 58.470 58.200 -0.209 0.000 0.954 68 S CB 1.067 64.207 63.200 -0.100 0.000 1.054 68 S HN 1.808 nan 8.310 nan 0.000 0.483 69 G N 3.189 111.918 108.800 -0.117 0.000 2.384 69 G HA2 0.068 4.028 3.960 0.001 0.000 0.200 69 G HA3 0.068 4.028 3.960 0.001 0.000 0.200 69 G C -0.940 174.029 174.900 0.116 0.000 1.205 69 G CA -0.033 45.027 45.100 -0.066 0.000 1.116 69 G HN 0.991 nan 8.290 nan 0.000 0.547 70 E N -0.566 119.681 120.200 0.079 0.000 2.292 70 E HA 0.659 5.010 4.350 0.001 0.000 0.272 70 E C -1.018 175.657 176.600 0.125 0.000 0.881 70 E CA -0.941 55.536 56.400 0.129 0.000 0.754 70 E CB 1.599 31.337 29.700 0.064 0.000 1.201 70 E HN 0.602 nan 8.360 nan 0.000 0.425 71 I N 3.734 124.380 120.570 0.126 0.000 2.530 71 I HA 0.449 4.620 4.170 0.001 0.000 0.297 71 I C -0.640 175.392 176.117 -0.142 0.000 1.011 71 I CA -0.753 60.571 61.300 0.040 0.000 1.107 71 I CB 1.822 39.899 38.000 0.128 0.000 1.285 71 I HN 0.521 nan 8.210 nan 0.000 0.436 72 K N 4.218 124.461 120.400 -0.261 0.000 2.542 72 K HA 0.493 4.813 4.320 0.001 0.000 0.259 72 K C -0.447 175.798 176.600 -0.591 0.000 0.932 72 K CA -0.737 55.183 56.287 -0.611 0.000 0.820 72 K CB 1.544 33.925 32.500 -0.199 0.000 1.345 72 K HN 0.726 nan 8.250 nan 0.000 0.432 73 N N 0.097 118.174 118.700 -1.037 0.000 2.909 73 N HA -0.152 4.588 4.740 0.001 0.000 0.242 73 N C -1.045 174.347 175.510 -0.195 0.000 0.975 73 N CA 0.792 53.642 53.050 -0.334 0.000 0.921 73 N CB -0.363 38.089 38.487 -0.058 0.000 1.112 73 N HN 0.674 nan 8.380 nan 0.000 0.581 74 E N 1.900 121.940 120.200 -0.266 0.000 2.229 74 E HA 0.114 4.465 4.350 0.001 0.000 0.283 74 E C 0.225 176.845 176.600 0.035 0.000 1.030 74 E CA -0.195 56.166 56.400 -0.066 0.000 0.836 74 E CB 1.313 31.001 29.700 -0.020 0.000 1.068 74 E HN 0.148 nan 8.360 nan 0.000 0.401 75 K N 5.371 125.796 120.400 0.041 0.000 2.436 75 K HA 0.020 4.340 4.320 0.001 0.000 0.275 75 K C -1.581 175.049 176.600 0.051 0.000 0.999 75 K CA -1.108 55.212 56.287 0.056 0.000 0.980 75 K CB 0.729 33.245 32.500 0.027 0.000 0.919 75 K HN 0.129 nan 8.250 nan 0.000 0.484 76 P HA -0.187 nan 4.420 nan 0.000 0.215 76 P C 1.357 178.654 177.300 -0.005 0.000 1.157 76 P CA 1.462 64.555 63.100 -0.011 0.000 0.863 76 P CB -0.272 31.044 31.700 -0.640 0.000 0.787 77 V N -0.680 119.182 119.914 -0.086 0.000 2.469 77 V HA -0.202 3.918 4.120 0.001 0.000 0.251 77 V C 2.662 178.731 176.094 -0.043 0.000 1.064 77 V CA 2.119 64.372 62.300 -0.079 0.000 1.066 77 V CB -1.802 29.990 31.823 -0.052 0.000 0.667 77 V HN 0.068 nan 8.190 nan 0.000 0.461 78 K N 0.325 120.709 120.400 -0.026 0.000 2.103 78 K HA -0.039 4.281 4.320 0.001 0.000 0.204 78 K C 2.067 178.639 176.600 -0.048 0.000 1.052 78 K CA 1.377 57.655 56.287 -0.015 0.000 0.945 78 K CB -0.115 32.384 32.500 -0.001 0.000 0.722 78 K HN 0.384 nan 8.250 nan 0.000 0.443 79 V N 1.754 121.616 119.914 -0.086 0.000 2.287 79 V HA -0.268 3.852 4.120 0.001 0.000 0.248 79 V C 2.291 178.193 176.094 -0.321 0.000 1.053 79 V CA 1.694 63.879 62.300 -0.192 0.000 1.027 79 V CB -0.450 31.186 31.823 -0.312 0.000 0.646 79 V HN 0.370 nan 8.190 nan 0.000 0.447 80 L N 0.762 121.746 121.223 -0.399 0.000 2.056 80 L HA -0.168 4.172 4.340 0.001 0.000 0.207 80 L C 2.597 179.432 176.870 -0.060 0.000 1.078 80 L CA 2.487 57.108 54.840 -0.364 0.000 0.749 80 L CB -0.814 41.008 42.059 -0.395 0.000 0.901 80 L HN 0.633 nan 8.230 nan 0.000 0.433 81 E N -1.085 119.130 120.200 0.025 0.000 2.153 81 E HA -0.233 4.117 4.350 0.001 0.000 0.194 81 E C 1.793 178.429 176.600 0.061 0.000 0.988 81 E CA 1.094 57.564 56.400 0.116 0.000 0.811 81 E CB -0.134 29.635 29.700 0.116 0.000 0.746 81 E HN 0.346 nan 8.360 nan 0.000 0.466 82 K N 0.614 121.021 120.400 0.012 0.000 2.116 82 K HA 0.023 4.343 4.320 0.001 0.000 0.203 82 K C 2.316 178.924 176.600 0.013 0.000 1.052 82 K CA 0.645 56.935 56.287 0.005 0.000 0.952 82 K CB -0.206 32.291 32.500 -0.004 0.000 0.729 82 K HN 0.285 nan 8.250 nan 0.000 0.446 83 L N 0.955 122.195 121.223 0.029 0.000 2.083 83 L HA -0.170 4.170 4.340 0.001 0.000 0.209 83 L C 2.336 179.305 176.870 0.165 0.000 1.083 83 L CA 1.073 55.994 54.840 0.135 0.000 0.752 83 L CB -0.383 41.709 42.059 0.055 0.000 0.899 83 L HN 0.063 nan 8.230 nan 0.000 0.433 84 S N -0.383 115.393 115.700 0.127 0.000 2.383 84 S HA -0.148 4.322 4.470 0.001 0.000 0.227 84 S C 1.925 176.595 174.600 0.116 0.000 1.026 84 S CA 1.120 59.424 58.200 0.175 0.000 0.981 84 S CB -0.053 63.305 63.200 0.263 0.000 0.818 84 S HN 0.353 nan 8.310 nan 0.000 0.472 85 K N 0.598 121.039 120.400 0.068 0.000 2.097 85 K HA 0.015 4.336 4.320 0.001 0.000 0.205 85 K C 2.042 178.600 176.600 -0.069 0.000 1.050 85 K CA 0.854 57.164 56.287 0.038 0.000 0.938 85 K CB -0.223 32.294 32.500 0.028 0.000 0.718 85 K HN 0.175 nan 8.250 nan 0.000 0.442 86 L N -0.423 120.682 121.223 -0.197 0.000 2.095 86 L HA -0.074 4.267 4.340 0.001 0.000 0.204 86 L C 1.295 177.711 176.870 -0.757 0.000 1.080 86 L CA 1.641 56.206 54.840 -0.458 0.000 0.759 86 L CB -0.069 41.645 42.059 -0.575 0.000 0.914 86 L HN 0.103 nan 8.230 nan 0.000 0.439 87 Y N -0.443 119.679 120.300 -0.298 0.000 2.457 87 Y HA 0.212 4.762 4.550 0.001 0.000 0.263 87 Y C 0.181 175.938 175.900 -0.239 0.000 1.164 87 Y CA -0.234 57.681 58.100 -0.309 0.000 1.274 87 Y CB -0.746 37.664 38.460 -0.082 0.000 1.097 87 Y HN 0.381 nan 8.280 nan 0.000 0.523 88 H N -0.929 118.228 119.070 0.144 0.000 2.889 88 H HA -0.130 4.427 4.556 0.000 0.000 0.324 88 H C -0.830 174.581 175.328 0.137 0.000 1.274 88 H CA -0.015 56.100 56.048 0.111 0.000 1.176 88 H CB -2.032 27.785 29.762 0.091 0.000 1.479 88 H HN 0.182 nan 8.280 nan 0.000 0.438 89 L N 0.442 121.807 121.223 0.236 0.000 2.330 89 L HA 0.666 5.006 4.340 0.001 0.000 0.271 89 L C 0.530 177.529 176.870 0.215 0.000 1.013 89 L CA -0.619 54.361 54.840 0.233 0.000 0.816 89 L CB 2.114 44.314 42.059 0.235 0.000 1.287 89 L HN 0.122 nan 8.230 nan 0.000 0.435 90 T N 1.158 115.850 114.554 0.230 0.000 2.886 90 T HA 0.503 4.853 4.350 0.001 0.000 0.292 90 T C -0.982 173.906 174.700 0.313 0.000 1.012 90 T CA -0.523 61.664 62.100 0.145 0.000 0.982 90 T CB 1.190 70.109 68.868 0.085 0.000 1.018 90 T HN 0.564 nan 8.240 nan 0.000 0.451 91 W N 2.610 124.058 121.300 0.246 0.000 2.655 91 W HA 0.776 5.436 4.660 0.001 0.000 0.358 91 W C -1.822 174.926 176.519 0.382 0.000 1.100 91 W CA -1.389 56.143 57.345 0.312 0.000 1.195 91 W CB 0.836 30.423 29.460 0.212 0.000 1.403 91 W HN 0.662 nan 8.180 nan 0.000 0.589 92 Y N 2.514 123.238 120.300 0.706 0.000 2.362 92 Y HA 0.426 4.976 4.550 0.000 0.000 0.326 92 Y C -2.318 173.980 175.900 0.663 0.000 1.083 92 Y CA -1.520 56.885 58.100 0.509 0.000 1.073 92 Y CB 1.353 40.001 38.460 0.312 0.000 1.211 92 Y HN 0.421 nan 8.280 nan 0.000 0.433 93 Y N 6.952 127.276 120.300 0.040 0.000 2.341 93 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 93 Y C -0.398 175.324 175.900 -0.295 0.000 0.965 93 Y CA -1.272 56.829 58.100 0.002 0.000 1.108 93 Y CB 1.396 39.937 38.460 0.135 0.000 1.180 93 Y HN 0.713 nan 8.280 nan 0.000 0.458 94 D N 3.350 123.336 120.400 -0.690 0.000 2.593 94 D HA 0.109 4.750 4.640 0.001 0.000 0.241 94 D C -0.059 175.832 176.300 -0.682 0.000 1.257 94 D CA 0.125 53.745 54.000 -0.632 0.000 0.828 94 D CB 0.105 40.670 40.800 -0.393 0.000 1.049 94 D HN 0.667 nan 8.370 nan 0.000 0.490 95 E N -0.965 118.443 120.200 -1.320 0.000 4.071 95 E HA -0.295 4.056 4.350 0.001 0.000 0.355 95 E C 0.655 176.994 176.600 -0.435 0.000 0.653 95 E CA 1.500 57.382 56.400 -0.862 0.000 1.298 95 E CB -1.991 27.511 29.700 -0.329 0.000 1.712 95 E HN 0.526 nan 8.360 nan 0.000 0.416 96 N N 0.402 118.887 118.700 -0.358 0.000 2.742 96 N HA 0.228 4.968 4.740 0.001 0.000 0.233 96 N C 0.267 175.783 175.510 0.009 0.000 1.033 96 N CA 0.783 53.775 53.050 -0.097 0.000 0.993 96 N CB 0.832 39.279 38.487 -0.065 0.000 1.544 96 N HN 0.148 nan 8.380 nan 0.000 0.459 97 I N 1.241 121.813 120.570 0.005 0.000 2.569 97 I HA 0.309 4.479 4.170 0.001 0.000 0.296 97 I C -1.143 175.070 176.117 0.160 0.000 1.028 97 I CA -1.183 60.099 61.300 -0.029 0.000 1.082 97 I CB 2.590 40.360 38.000 -0.384 0.000 1.264 97 I HN 0.050 nan 8.210 nan 0.000 0.429 98 L N 7.032 128.353 121.223 0.163 0.000 2.261 98 L HA 0.349 4.689 4.340 0.001 0.000 0.289 98 L C -1.323 175.664 176.870 0.196 0.000 1.059 98 L CA 0.194 55.193 54.840 0.265 0.000 0.816 98 L CB -0.218 41.877 42.059 0.060 0.000 1.191 98 L HN 0.286 nan 8.230 nan 0.000 0.431 99 Y N 5.860 126.409 120.300 0.415 0.000 2.341 99 Y HA 0.497 5.048 4.550 0.001 0.000 0.340 99 Y C 0.120 176.264 175.900 0.405 0.000 0.997 99 Y CA -0.429 57.939 58.100 0.445 0.000 1.149 99 Y CB 0.977 39.743 38.460 0.509 0.000 1.171 99 Y HN 0.422 nan 8.280 nan 0.000 0.494 100 I N 4.931 125.684 120.570 0.304 0.000 2.355 100 I HA 0.325 4.495 4.170 0.001 0.000 0.288 100 I C -0.954 175.172 176.117 0.014 0.000 0.999 100 I CA -0.671 60.754 61.300 0.209 0.000 1.163 100 I CB 0.723 38.782 38.000 0.098 0.000 1.316 100 I HN 0.543 nan 8.210 nan 0.000 0.454 101 Y N 4.447 124.921 120.300 0.290 0.000 2.630 101 Y HA 0.447 4.997 4.550 0.001 0.000 0.337 101 Y C 0.235 176.235 175.900 0.165 0.000 1.051 101 Y CA -1.142 57.091 58.100 0.222 0.000 1.121 101 Y CB 1.196 39.785 38.460 0.214 0.000 1.299 101 Y HN 0.287 nan 8.280 nan 0.000 0.498 102 K N 0.560 121.151 120.400 0.318 0.000 2.350 102 K HA 0.083 4.404 4.320 0.001 0.000 0.279 102 K C 0.732 177.458 176.600 0.209 0.000 1.027 102 K CA 0.255 56.684 56.287 0.236 0.000 0.969 102 K CB 1.079 33.692 32.500 0.187 0.000 0.954 102 K HN 0.811 nan 8.250 nan 0.000 0.474 103 T N 1.898 116.557 114.554 0.175 0.000 2.778 103 T HA -0.189 4.161 4.350 0.001 0.000 0.269 103 T C 1.378 176.117 174.700 0.065 0.000 1.050 103 T CA 1.999 64.166 62.100 0.111 0.000 1.137 103 T CB -0.242 68.687 68.868 0.102 0.000 0.860 103 T HN 0.654 nan 8.240 nan 0.000 0.468 104 N N 1.614 120.358 118.700 0.074 0.000 2.573 104 N HA -0.093 4.647 4.740 0.001 0.000 0.187 104 N C 1.154 176.684 175.510 0.034 0.000 1.107 104 N CA 0.762 53.837 53.050 0.043 0.000 0.918 104 N CB -0.439 38.075 38.487 0.045 0.000 0.966 104 N HN 0.466 nan 8.380 nan 0.000 0.448 105 E N -0.235 119.993 120.200 0.048 0.000 2.478 105 E HA 0.141 4.491 4.350 0.001 0.000 0.194 105 E C 0.004 176.552 176.600 -0.086 0.000 1.045 105 E CA -0.212 56.190 56.400 0.004 0.000 0.868 105 E CB 0.223 29.956 29.700 0.055 0.000 0.885 105 E HN 0.461 nan 8.360 nan 0.000 0.505 106 I N 2.220 122.747 120.570 -0.072 0.000 2.618 106 I HA -0.072 4.098 4.170 0.001 0.000 0.284 106 I C 0.638 176.706 176.117 -0.082 0.000 1.146 106 I CA 0.252 61.492 61.300 -0.100 0.000 1.425 106 I CB 0.513 38.473 38.000 -0.066 0.000 1.383 106 I HN 0.029 nan 8.210 nan 0.000 0.562 107 S N 6.462 122.103 115.700 -0.098 0.000 2.697 107 S HA 0.709 5.179 4.470 0.001 0.000 0.289 107 S C -0.643 173.912 174.600 -0.074 0.000 1.149 107 S CA -1.170 56.985 58.200 -0.075 0.000 0.850 107 S CB 2.056 65.213 63.200 -0.072 0.000 1.151 107 S HN 0.547 nan 8.310 nan 0.000 0.491 108 R N 0.134 120.599 120.500 -0.058 0.000 2.589 108 R HA 0.800 5.140 4.340 0.001 0.000 0.293 108 R C -1.063 175.206 176.300 -0.052 0.000 0.963 108 R CA -0.476 55.593 56.100 -0.053 0.000 0.905 108 R CB 1.995 32.270 30.300 -0.041 0.000 1.144 108 R HN 0.675 nan 8.270 nan 0.000 0.459 109 S N 2.372 118.040 115.700 -0.053 0.000 2.546 109 S HA 0.527 4.997 4.470 0.001 0.000 0.272 109 S C -1.034 173.538 174.600 -0.048 0.000 1.140 109 S CA -0.656 57.513 58.200 -0.050 0.000 0.920 109 S CB 0.948 64.113 63.200 -0.059 0.000 1.083 109 S HN 0.437 nan 8.310 nan 0.000 0.476 110 I N 4.335 124.879 120.570 -0.043 0.000 2.359 110 I HA 0.503 4.673 4.170 0.001 0.000 0.294 110 I C -0.587 175.501 176.117 -0.049 0.000 0.987 110 I CA -0.574 60.699 61.300 -0.044 0.000 1.225 110 I CB 1.493 39.471 38.000 -0.036 0.000 1.366 110 I HN 0.511 nan 8.210 nan 0.000 0.466 111 I N 5.216 125.753 120.570 -0.056 0.000 2.406 111 I HA 0.309 4.480 4.170 0.001 0.000 0.290 111 I C -0.494 175.577 176.117 -0.075 0.000 0.999 111 I CA -0.188 61.076 61.300 -0.061 0.000 1.124 111 I CB 1.836 39.798 38.000 -0.063 0.000 1.289 111 I HN 0.483 nan 8.210 nan 0.000 0.441 112 T N 6.301 120.809 114.554 -0.077 0.000 3.068 112 T HA 0.350 4.701 4.350 0.001 0.000 0.364 112 T C -2.415 172.220 174.700 -0.108 0.000 1.161 112 T CA -1.108 60.928 62.100 -0.106 0.000 1.155 112 T CB 0.936 69.752 68.868 -0.087 0.000 1.060 112 T HN 0.248 nan 8.240 nan 0.000 0.513 113 P HA 0.295 nan 4.420 nan 0.000 0.272 113 P C 0.724 177.940 177.300 -0.139 0.000 1.223 113 P CA -0.277 62.770 63.100 -0.088 0.000 0.784 113 P CB 0.744 32.403 31.700 -0.069 0.000 0.923 114 T N -0.105 114.357 114.554 -0.153 0.000 3.010 114 T HA 0.020 4.371 4.350 0.001 0.000 0.252 114 T C 0.651 175.049 174.700 -0.504 0.000 1.047 114 T CA 1.363 63.247 62.100 -0.360 0.000 1.140 114 T CB -0.360 68.210 68.868 -0.496 0.000 0.885 114 T HN 0.401 nan 8.240 nan 0.000 0.464 115 Y N -0.349 119.944 120.300 -0.012 0.000 2.444 115 Y HA 0.540 5.090 4.550 0.001 0.000 0.252 115 Y C 0.139 176.039 175.900 -0.001 0.000 1.091 115 Y CA -0.849 57.252 58.100 0.001 0.000 1.276 115 Y CB 0.614 39.076 38.460 0.004 0.000 1.170 115 Y HN 0.065 nan 8.280 nan 0.000 0.517 116 L N 2.171 123.449 121.223 0.090 0.000 2.346 116 L HA 0.389 4.729 4.340 0.001 0.000 0.276 116 L C -0.515 176.343 176.870 -0.020 0.000 1.006 116 L CA -1.076 53.802 54.840 0.063 0.000 0.817 116 L CB 0.832 42.941 42.059 0.083 0.000 1.272 116 L HN 0.125 nan 8.230 nan 0.000 0.421 117 D N 3.131 123.515 120.400 -0.026 0.000 2.341 117 D HA -0.017 4.623 4.640 0.001 0.000 0.245 117 D C 1.138 177.373 176.300 -0.109 0.000 1.106 117 D CA -0.327 53.623 54.000 -0.083 0.000 0.905 117 D CB 1.478 42.247 40.800 -0.052 0.000 1.202 117 D HN 0.557 nan 8.370 nan 0.000 0.426 118 I N 1.186 121.667 120.570 -0.149 0.000 2.394 118 I HA -0.243 3.927 4.170 0.001 0.000 0.251 118 I C 1.418 177.452 176.117 -0.138 0.000 1.136 118 I CA 1.290 62.504 61.300 -0.144 0.000 1.425 118 I CB -0.251 37.650 38.000 -0.166 0.000 1.079 118 I HN 0.314 nan 8.210 nan 0.000 0.425 119 D N -0.278 120.045 120.400 -0.129 0.000 2.144 119 D HA -0.134 4.506 4.640 0.001 0.000 0.199 119 D C 2.385 178.557 176.300 -0.213 0.000 0.984 119 D CA 1.438 55.356 54.000 -0.137 0.000 0.834 119 D CB -0.167 40.574 40.800 -0.098 0.000 0.955 119 D HN 0.285 nan 8.370 nan 0.000 0.465 120 S N 0.394 115.948 115.700 -0.244 0.000 2.371 120 S HA -0.079 4.391 4.470 0.001 0.000 0.224 120 S C 1.840 175.986 174.600 -0.756 0.000 1.029 120 S CA 0.124 58.045 58.200 -0.466 0.000 0.978 120 S CB -0.208 62.842 63.200 -0.250 0.000 0.833 120 S HN 0.155 nan 8.310 nan 0.000 0.466 121 L N 2.392 123.414 121.223 -0.335 0.000 1.990 121 L HA -0.113 4.227 4.340 0.001 0.000 0.213 121 L C 1.979 178.729 176.870 -0.200 0.000 1.072 121 L CA 1.724 56.460 54.840 -0.174 0.000 0.755 121 L CB -0.835 41.180 42.059 -0.073 0.000 0.889 121 L HN 0.286 nan 8.230 nan 0.000 0.432 122 L N -0.301 120.808 121.223 -0.190 0.000 2.043 122 L HA -0.288 4.053 4.340 0.001 0.000 0.212 122 L C 2.664 179.438 176.870 -0.159 0.000 1.075 122 L CA 2.013 56.771 54.840 -0.137 0.000 0.752 122 L CB -0.764 41.226 42.059 -0.115 0.000 0.891 122 L HN 0.402 nan 8.230 nan 0.000 0.432 123 K N -0.204 120.016 120.400 -0.299 0.000 2.280 123 K HA -0.187 4.133 4.320 0.001 0.000 0.202 123 K C 1.800 178.324 176.600 -0.126 0.000 1.047 123 K CA 1.418 57.551 56.287 -0.257 0.000 0.942 123 K CB -0.023 32.276 32.500 -0.336 0.000 0.739 123 K HN 0.420 nan 8.250 nan 0.000 0.457 124 Y N -0.235 120.058 120.300 -0.011 0.000 2.479 124 Y HA 0.048 4.599 4.550 0.001 0.000 0.283 124 Y C 1.998 177.893 175.900 -0.007 0.000 1.109 124 Y CA -0.311 57.783 58.100 -0.010 0.000 1.239 124 Y CB 0.052 38.501 38.460 -0.019 0.000 1.108 124 Y HN -0.131 nan 8.280 nan 0.000 0.548 125 L N -0.614 120.667 121.223 0.097 0.000 2.093 125 L HA -0.176 4.165 4.340 0.001 0.000 0.208 125 L C 2.229 179.140 176.870 0.068 0.000 1.085 125 L CA 1.118 55.995 54.840 0.060 0.000 0.755 125 L CB -0.491 41.578 42.059 0.017 0.000 0.904 125 L HN 0.131 nan 8.230 nan 0.000 0.435 126 S N -0.097 115.630 115.700 0.044 0.000 2.436 126 S HA -0.101 4.370 4.470 0.001 0.000 0.228 126 S C 1.064 175.696 174.600 0.053 0.000 1.014 126 S CA 1.128 59.351 58.200 0.039 0.000 0.950 126 S CB -0.236 62.970 63.200 0.011 0.000 0.784 126 S HN 0.604 nan 8.310 nan 0.000 0.504 127 D N 0.447 120.887 120.400 0.067 0.000 2.370 127 D HA 0.105 4.745 4.640 0.001 0.000 0.230 127 D C 0.333 176.677 176.300 0.073 0.000 1.143 127 D CA 0.066 54.106 54.000 0.067 0.000 0.834 127 D CB -0.033 40.809 40.800 0.071 0.000 0.944 127 D HN 0.147 nan 8.370 nan 0.000 0.504 128 T N -0.529 114.078 114.554 0.088 0.000 3.901 128 T HA 0.455 4.806 4.350 0.001 0.000 0.222 128 T C -1.212 173.574 174.700 0.143 0.000 0.853 128 T CA -0.444 61.718 62.100 0.103 0.000 1.576 128 T CB -0.920 68.022 68.868 0.124 0.000 0.787 128 T HN 0.139 nan 8.240 nan 0.000 0.612 129 I N 0.923 121.552 120.570 0.100 0.000 1.608 129 I HA 0.168 4.339 4.170 0.001 0.000 0.314 129 I C -0.882 175.285 176.117 0.083 0.000 3.122 129 I CA -0.086 61.272 61.300 0.097 0.000 1.033 129 I CB 0.426 38.557 38.000 0.218 0.000 2.491 129 I HN 0.315 nan 8.210 nan 0.000 0.690 130 S N 3.911 119.650 115.700 0.065 0.000 2.549 130 S HA 0.516 4.986 4.470 0.001 0.000 0.279 130 S C 0.392 175.047 174.600 0.090 0.000 1.321 130 S CA -0.260 57.980 58.200 0.067 0.000 1.054 130 S CB 1.345 64.577 63.200 0.053 0.000 0.899 130 S HN 0.538 nan 8.310 nan 0.000 0.497 131 V N 2.873 122.823 119.914 0.060 0.000 3.252 131 V HA 0.188 4.308 4.120 0.001 0.000 0.320 131 V C 0.447 176.556 176.094 0.024 0.000 1.459 131 V CA 0.030 62.358 62.300 0.047 0.000 1.095 131 V CB -0.416 31.429 31.823 0.035 0.000 0.997 131 V HN 0.796 nan 8.190 nan 0.000 0.469 132 N N -0.208 118.505 118.700 0.022 0.000 2.360 132 N HA 0.132 4.873 4.740 0.001 0.000 0.211 132 N C 0.425 175.933 175.510 -0.003 0.000 1.147 132 N CA -0.271 52.783 53.050 0.007 0.000 0.866 132 N CB 0.617 39.109 38.487 0.009 0.000 1.206 132 N HN 0.406 nan 8.380 nan 0.000 0.478 133 K N 0.932 121.330 120.400 -0.003 0.000 2.168 133 K HA 0.158 4.479 4.320 0.001 0.000 0.258 133 K C 0.245 176.823 176.600 -0.036 0.000 1.010 133 K CA -0.468 55.799 56.287 -0.033 0.000 0.929 133 K CB 1.088 33.556 32.500 -0.055 0.000 0.998 133 K HN -0.034 nan 8.250 nan 0.000 0.479 134 N N 0.855 119.518 118.700 -0.062 0.000 2.334 134 N HA -0.197 4.543 4.740 0.001 0.000 0.187 134 N C 1.029 176.505 175.510 -0.058 0.000 1.016 134 N CA 1.568 54.582 53.050 -0.061 0.000 0.879 134 N CB 0.089 38.534 38.487 -0.070 0.000 0.965 134 N HN 0.746 nan 8.380 nan 0.000 0.438 135 S N -1.646 114.022 115.700 -0.054 0.000 2.501 135 S HA 0.069 4.540 4.470 0.001 0.000 0.220 135 S C 0.866 175.475 174.600 0.015 0.000 0.997 135 S CA -0.344 57.852 58.200 -0.007 0.000 0.919 135 S CB 0.107 63.339 63.200 0.054 0.000 0.778 135 S HN 0.322 nan 8.310 nan 0.000 0.523 136 c N 2.628 121.257 118.600 0.048 0.000 3.220 136 c HA 0.503 5.073 4.570 0.001 0.000 0.352 136 c C -1.051 173.060 174.090 0.036 0.000 1.031 136 c CA -0.861 55.498 56.329 0.050 0.000 1.338 136 c CB -0.448 42.190 42.510 0.213 0.000 1.763 136 c HN 0.626 nan 8.230 nan 0.000 0.548 137 N N 3.730 122.428 118.700 -0.004 0.000 2.372 137 N HA 0.690 5.431 4.740 0.001 0.000 0.285 137 N C -1.306 174.197 175.510 -0.012 0.000 1.008 137 N CA -0.116 52.931 53.050 -0.005 0.000 0.880 137 N CB 2.027 40.504 38.487 -0.017 0.000 1.239 137 N HN 0.432 nan 8.380 nan 0.000 0.484 138 V N 4.182 124.092 119.914 -0.007 0.000 2.495 138 V HA 0.601 4.721 4.120 0.001 0.000 0.298 138 V C -0.125 175.956 176.094 -0.021 0.000 1.031 138 V CA -0.732 61.558 62.300 -0.017 0.000 0.871 138 V CB 1.551 33.367 31.823 -0.011 0.000 0.988 138 V HN 0.757 nan 8.190 nan 0.000 0.432 139 R N 2.886 123.369 120.500 -0.028 0.000 2.668 139 R HA 0.584 4.924 4.340 0.001 0.000 0.272 139 R C -1.341 174.938 176.300 -0.035 0.000 1.019 139 R CA -1.081 55.002 56.100 -0.029 0.000 0.894 139 R CB 1.978 32.264 30.300 -0.024 0.000 1.228 139 R HN 0.482 nan 8.270 nan 0.000 0.460 140 K N 2.995 123.373 120.400 -0.036 0.000 2.350 140 K HA 0.241 4.562 4.320 0.001 0.000 0.279 140 K C 0.458 177.040 176.600 -0.031 0.000 1.027 140 K CA -0.166 56.097 56.287 -0.040 0.000 0.969 140 K CB 0.601 33.077 32.500 -0.040 0.000 0.954 140 K HN 0.532 nan 8.250 nan 0.000 0.474 141 I N -1.842 118.709 120.570 -0.031 0.000 3.217 141 I HA 0.288 4.458 4.170 0.001 0.000 0.308 141 I C 1.016 177.128 176.117 -0.009 0.000 1.091 141 I CA -0.967 60.321 61.300 -0.020 0.000 1.013 141 I CB 1.397 39.384 38.000 -0.021 0.000 1.250 141 I HN 0.341 nan 8.210 nan 0.000 0.496 142 T N 0.081 114.636 114.554 0.002 0.000 2.812 142 T HA -0.046 4.304 4.350 0.001 0.000 0.264 142 T C 0.792 175.515 174.700 0.039 0.000 1.042 142 T CA 1.150 63.260 62.100 0.018 0.000 1.140 142 T CB -0.506 68.370 68.868 0.013 0.000 0.870 142 T HN 0.745 nan 8.240 nan 0.000 0.445 143 T N 3.891 118.464 114.554 0.031 0.000 2.819 143 T HA 0.011 4.362 4.350 0.001 0.000 0.282 143 T C -0.133 174.616 174.700 0.082 0.000 1.013 143 T CA -0.249 61.884 62.100 0.054 0.000 1.159 143 T CB -0.394 68.489 68.868 0.024 0.000 1.007 143 T HN 0.210 nan 8.240 nan 0.000 0.514 144 F N 4.920 124.853 119.950 -0.028 0.000 2.623 144 F HA -0.035 4.492 4.527 0.000 0.000 0.386 144 F C 1.299 177.078 175.800 -0.034 0.000 1.068 144 F CA -0.279 57.704 58.000 -0.030 0.000 1.265 144 F CB -0.432 38.550 39.000 -0.031 0.000 1.026 144 F HN 0.859 nan 8.300 nan 0.000 0.568 145 N N 3.352 121.640 118.700 -0.687 0.000 2.725 145 N HA -0.238 4.502 4.740 0.001 0.000 0.251 145 N C -1.262 174.031 175.510 -0.360 0.000 1.031 145 N CA 0.704 53.322 53.050 -0.719 0.000 0.720 145 N CB -0.787 36.985 38.487 -1.192 0.000 0.930 145 N HN 0.524 nan 8.380 nan 0.000 0.543 146 S N 0.201 115.776 115.700 -0.209 0.000 2.549 146 S HA 0.770 5.241 4.470 0.001 0.000 0.280 146 S C -0.135 174.409 174.600 -0.093 0.000 1.109 146 S CA -0.821 57.302 58.200 -0.130 0.000 0.905 146 S CB 2.210 65.358 63.200 -0.086 0.000 1.081 146 S HN 0.365 nan 8.310 nan 0.000 0.477 147 I N -0.657 119.865 120.570 -0.079 0.000 2.892 147 I HA 0.705 4.875 4.170 0.001 0.000 0.306 147 I C -0.684 175.402 176.117 -0.053 0.000 1.078 147 I CA -0.769 60.494 61.300 -0.063 0.000 1.032 147 I CB 2.047 40.009 38.000 -0.063 0.000 1.229 147 I HN 0.510 nan 8.210 nan 0.000 0.435 148 E N 3.326 123.499 120.200 -0.045 0.000 2.158 148 E HA 0.524 4.874 4.350 0.001 0.000 0.271 148 E C -1.622 174.952 176.600 -0.043 0.000 0.911 148 E CA -0.765 55.609 56.400 -0.042 0.000 0.767 148 E CB 2.282 31.961 29.700 -0.036 0.000 1.120 148 E HN 0.582 nan 8.360 nan 0.000 0.405 149 V N 5.451 125.336 119.914 -0.049 0.000 2.370 149 V HA 0.404 4.525 4.120 0.001 0.000 0.279 149 V C 0.120 176.178 176.094 -0.059 0.000 1.029 149 V CA -0.556 61.714 62.300 -0.051 0.000 0.870 149 V CB 1.248 33.035 31.823 -0.060 0.000 0.984 149 V HN 0.588 nan 8.190 nan 0.000 0.451 150 R N 3.092 123.558 120.500 -0.056 0.000 2.409 150 R HA 0.709 5.050 4.340 0.001 0.000 0.313 150 R C -0.087 176.168 176.300 -0.076 0.000 0.953 150 R CA 0.034 56.097 56.100 -0.063 0.000 0.849 150 R CB 1.623 31.894 30.300 -0.048 0.000 1.171 150 R HN 0.989 nan 8.270 nan 0.000 0.458 151 G N 1.641 110.376 108.800 -0.108 0.000 2.342 151 G HA2 0.242 4.203 3.960 0.001 0.000 0.297 151 G HA3 0.242 4.203 3.960 0.001 0.000 0.297 151 G C -0.864 173.903 174.900 -0.222 0.000 1.313 151 G CA -0.319 44.694 45.100 -0.145 0.000 0.830 151 G HN 0.495 nan 8.290 nan 0.000 0.506 152 V N -1.375 118.353 119.914 -0.310 0.000 3.185 152 V HA 0.487 4.608 4.120 0.001 0.000 0.305 152 V C -1.241 174.475 176.094 -0.630 0.000 1.090 152 V CA -0.812 61.170 62.300 -0.530 0.000 1.107 152 V CB 1.212 32.673 31.823 -0.602 0.000 1.061 152 V HN 0.474 nan 8.190 nan 0.000 0.480 153 P HA -0.148 nan 4.420 nan 0.000 0.215 153 P C 1.613 178.673 177.300 -0.400 0.000 1.153 153 P CA 1.773 64.592 63.100 -0.467 0.000 0.853 153 P CB 0.193 31.684 31.700 -0.347 0.000 0.788 154 E N -0.572 119.342 120.200 -0.476 0.000 2.110 154 E HA -0.205 4.146 4.350 0.001 0.000 0.193 154 E C 1.933 178.192 176.600 -0.568 0.000 0.988 154 E CA 1.280 57.372 56.400 -0.512 0.000 0.804 154 E CB -1.413 27.784 29.700 -0.839 0.000 0.745 154 E HN 0.187 nan 8.360 nan 0.000 0.458 155 c N -0.091 118.035 118.600 -0.790 0.000 2.413 155 c HA -0.099 4.471 4.570 0.001 0.000 0.277 155 c C 2.578 176.525 174.090 -0.238 0.000 1.228 155 c CA 1.068 57.033 56.329 -0.607 0.000 1.731 155 c CB -1.265 40.891 42.510 -0.590 0.000 2.042 155 c HN 0.584 nan 8.230 nan 0.000 0.468 156 I N 0.945 121.372 120.570 -0.238 0.000 2.208 156 I HA -0.184 3.986 4.170 0.001 0.000 0.245 156 I C 2.651 178.703 176.117 -0.108 0.000 1.097 156 I CA 1.614 62.827 61.300 -0.146 0.000 1.363 156 I CB -0.502 37.409 38.000 -0.148 0.000 1.051 156 I HN 0.378 nan 8.210 nan 0.000 0.413 157 K N 0.068 120.399 120.400 -0.114 0.000 2.057 157 K HA -0.217 4.104 4.320 0.001 0.000 0.207 157 K C 2.123 178.718 176.600 -0.008 0.000 1.049 157 K CA 1.606 57.855 56.287 -0.063 0.000 0.931 157 K CB -0.715 31.746 32.500 -0.065 0.000 0.714 157 K HN 0.331 nan 8.250 nan 0.000 0.440 158 Y N 1.606 121.827 120.300 -0.131 0.000 2.200 158 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 158 Y C 1.948 177.819 175.900 -0.048 0.000 1.137 158 Y CA 1.065 59.119 58.100 -0.077 0.000 1.163 158 Y CB -0.104 38.317 38.460 -0.065 0.000 0.988 158 Y HN -0.129 nan 8.280 nan 0.000 0.518 159 I N -0.311 120.185 120.570 -0.122 0.000 2.353 159 I HA -0.217 3.954 4.170 0.001 0.000 0.248 159 I C 2.219 178.233 176.117 -0.172 0.000 1.119 159 I CA 1.527 62.712 61.300 -0.192 0.000 1.417 159 I CB -1.693 36.266 38.000 -0.067 0.000 1.078 159 I HN 0.229 nan 8.210 nan 0.000 0.421 160 T N 0.618 115.099 114.554 -0.121 0.000 2.737 160 T HA -0.109 4.241 4.350 0.001 0.000 0.265 160 T C 2.173 176.813 174.700 -0.100 0.000 1.038 160 T CA 1.772 63.816 62.100 -0.094 0.000 1.144 160 T CB -0.127 68.698 68.868 -0.071 0.000 0.866 160 T HN 0.259 nan 8.240 nan 0.000 0.434 161 S N 1.381 117.014 115.700 -0.112 0.000 2.356 161 S HA 0.029 4.500 4.470 0.001 0.000 0.223 161 S C 2.056 176.570 174.600 -0.144 0.000 1.032 161 S CA 0.870 59.010 58.200 -0.101 0.000 1.005 161 S CB -0.505 62.654 63.200 -0.069 0.000 0.867 161 S HN 0.327 nan 8.310 nan 0.000 0.449 162 L N 1.097 122.162 121.223 -0.263 0.000 2.046 162 L HA -0.121 4.219 4.340 0.001 0.000 0.208 162 L C 2.572 179.362 176.870 -0.135 0.000 1.077 162 L CA 1.063 55.749 54.840 -0.257 0.000 0.747 162 L CB -0.597 41.213 42.059 -0.415 0.000 0.896 162 L HN 0.283 nan 8.230 nan 0.000 0.432 163 S N -0.476 115.153 115.700 -0.118 0.000 2.368 163 S HA -0.192 4.279 4.470 0.001 0.000 0.225 163 S C 1.778 176.358 174.600 -0.035 0.000 1.030 163 S CA 1.242 59.407 58.200 -0.059 0.000 0.999 163 S CB -0.176 62.986 63.200 -0.063 0.000 0.844 163 S HN 0.442 nan 8.310 nan 0.000 0.459 164 E N 1.128 121.303 120.200 -0.043 0.000 2.077 164 E HA -0.094 4.256 4.350 0.001 0.000 0.193 164 E C 2.289 178.881 176.600 -0.014 0.000 0.989 164 E CA 1.380 57.768 56.400 -0.020 0.000 0.800 164 E CB -0.155 29.531 29.700 -0.023 0.000 0.746 164 E HN 0.335 nan 8.360 nan 0.000 0.452 165 S N 0.972 116.652 115.700 -0.033 0.000 2.368 165 S HA -0.102 4.369 4.470 0.001 0.000 0.224 165 S C 2.040 176.624 174.600 -0.027 0.000 1.029 165 S CA 0.774 58.954 58.200 -0.033 0.000 0.988 165 S CB -0.193 62.980 63.200 -0.046 0.000 0.838 165 S HN 0.171 nan 8.310 nan 0.000 0.462 166 L N 1.172 122.382 121.223 -0.022 0.000 2.131 166 L HA -0.152 4.188 4.340 0.001 0.000 0.210 166 L C 2.306 179.197 176.870 0.034 0.000 1.092 166 L CA 1.213 56.053 54.840 0.001 0.000 0.759 166 L CB -0.480 41.609 42.059 0.049 0.000 0.903 166 L HN 0.239 nan 8.230 nan 0.000 0.435 167 D N 0.130 120.555 120.400 0.042 0.000 2.162 167 D HA -0.176 4.465 4.640 0.001 0.000 0.203 167 D C 2.177 178.524 176.300 0.079 0.000 0.967 167 D CA 0.963 55.017 54.000 0.089 0.000 0.840 167 D CB 0.189 41.044 40.800 0.092 0.000 0.972 167 D HN 0.049 nan 8.370 nan 0.000 0.482 168 K N 0.396 120.811 120.400 0.025 0.000 2.097 168 K HA -0.163 4.157 4.320 0.001 0.000 0.206 168 K C 2.006 178.569 176.600 -0.062 0.000 1.049 168 K CA 1.254 57.526 56.287 -0.026 0.000 0.933 168 K CB -0.014 32.472 32.500 -0.024 0.000 0.717 168 K HN 0.144 nan 8.250 nan 0.000 0.442 169 E N -0.165 120.010 120.200 -0.041 0.000 2.047 169 E HA -0.168 4.182 4.350 0.001 0.000 0.191 169 E C 1.793 178.366 176.600 -0.046 0.000 0.987 169 E CA 0.961 57.330 56.400 -0.051 0.000 0.799 169 E CB -0.150 29.516 29.700 -0.057 0.000 0.752 169 E HN 0.392 nan 8.360 nan 0.000 0.449 170 A N 1.170 123.987 122.820 -0.005 0.000 1.978 170 A HA -0.274 4.046 4.320 0.001 0.000 0.220 170 A C 2.134 179.691 177.584 -0.045 0.000 1.170 170 A CA 1.807 53.860 52.037 0.026 0.000 0.636 170 A CB -0.665 18.398 19.000 0.106 0.000 0.810 170 A HN 0.469 nan 8.150 nan 0.000 0.448 171 Q N -0.536 119.149 119.800 -0.190 0.000 2.167 171 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 171 Q C 2.223 178.023 176.000 -0.334 0.000 0.970 171 Q CA 1.606 57.058 55.803 -0.585 0.000 0.855 171 Q CB -0.209 27.960 28.738 -0.948 0.000 0.911 171 Q HN 0.617 nan 8.270 nan 0.000 0.438 172 S N -0.061 115.522 115.700 -0.196 0.000 2.370 172 S HA -0.126 4.344 4.470 0.001 0.000 0.226 172 S C 0.961 175.510 174.600 -0.086 0.000 1.033 172 S CA 0.923 59.049 58.200 -0.124 0.000 1.011 172 S CB -0.037 63.109 63.200 -0.089 0.000 0.852 172 S HN 0.188 nan 8.310 nan 0.000 0.457 173 K N 0.000 120.362 120.400 -0.064 0.000 2.780 173 K HA 0.000 4.320 4.320 0.001 0.000 0.191 173 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 173 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543