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 1kyv_1_C DATA FIRST_RESID 11 DATA SEQUENCE SDLKGPELRI LIVHARWNLQ AIEPLVKGAV ETMIEKHDVK LENIDIESVP DATA SEQUENCE GSWELPQGIR ASIARNTYDA VIGIGVLIKG STMHFEYISE AVVHGLMRVG DATA SEQUENCE LDSGVPVILG LLTVLNEEQA LYRAGLNGGH NHGNDWGSAA VEMGLKALY 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.625 174.600 0.042 0.000 1.055 11 S CA 0.000 58.256 58.200 0.093 0.000 1.107 11 S CB 0.000 63.332 63.200 0.221 0.000 0.593 12 D N 3.459 123.884 120.400 0.042 0.000 2.501 12 D HA 0.354 4.994 4.640 -0.000 0.000 0.224 12 D C -0.094 176.231 176.300 0.040 0.000 1.202 12 D CA 0.004 54.008 54.000 0.008 0.000 0.829 12 D CB 0.219 41.023 40.800 0.008 0.000 1.023 12 D HN 0.551 nan 8.370 nan 0.000 0.499 13 L N 1.098 122.390 121.223 0.114 0.000 2.349 13 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 13 L C 0.428 177.424 176.870 0.209 0.000 1.115 13 L CA -0.241 54.696 54.840 0.161 0.000 0.820 13 L CB 0.836 43.003 42.059 0.180 0.000 1.135 13 L HN -0.219 nan 8.230 nan 0.000 0.445 14 K N 2.223 122.708 120.400 0.143 0.000 2.270 14 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 14 K C 0.033 176.717 176.600 0.139 0.000 0.936 14 K CA -0.501 55.867 56.287 0.134 0.000 0.809 14 K CB 2.144 34.689 32.500 0.076 0.000 1.131 14 K HN 0.746 nan 8.250 nan 0.000 0.427 15 G N 3.205 112.089 108.800 0.139 0.000 4.956 15 G HA2 0.173 4.133 3.960 -0.000 0.000 0.290 15 G HA3 0.173 4.133 3.960 -0.000 0.000 0.290 15 G C -1.465 173.496 174.900 0.102 0.000 1.352 15 G CA -0.901 44.272 45.100 0.122 0.000 0.983 15 G HN 0.259 nan 8.290 nan 0.000 0.581 16 P HA -0.099 nan 4.420 nan 0.000 0.222 16 P C 0.697 178.040 177.300 0.071 0.000 1.147 16 P CA 1.065 64.210 63.100 0.074 0.000 0.790 16 P CB 0.605 32.341 31.700 0.061 0.000 0.780 17 E N -0.868 119.385 120.200 0.089 0.000 2.498 17 E HA 0.180 4.530 4.350 -0.000 0.000 0.203 17 E C 0.524 177.160 176.600 0.059 0.000 1.013 17 E CA -0.344 56.103 56.400 0.079 0.000 0.927 17 E CB 0.129 29.895 29.700 0.110 0.000 1.012 17 E HN 0.306 nan 8.360 nan 0.000 0.482 18 L N 1.585 122.842 121.223 0.057 0.000 2.397 18 L HA 0.244 4.584 4.340 -0.000 0.000 0.271 18 L C 0.344 177.243 176.870 0.050 0.000 1.148 18 L CA 0.015 54.876 54.840 0.035 0.000 0.825 18 L CB 0.588 42.666 42.059 0.032 0.000 1.117 18 L HN -0.134 nan 8.230 nan 0.000 0.456 19 R N 3.824 124.359 120.500 0.058 0.000 2.310 19 R HA 0.552 4.892 4.340 -0.000 0.000 0.324 19 R C -0.990 175.432 176.300 0.204 0.000 0.955 19 R CA -0.525 55.645 56.100 0.117 0.000 0.830 19 R CB 1.337 31.674 30.300 0.063 0.000 1.154 19 R HN 0.382 nan 8.270 nan 0.000 0.458 20 I N 4.344 125.018 120.570 0.173 0.000 2.441 20 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 20 I C -0.563 175.545 176.117 -0.015 0.000 0.994 20 I CA -1.072 60.280 61.300 0.086 0.000 1.144 20 I CB 1.582 39.602 38.000 0.033 0.000 1.314 20 I HN 0.421 nan 8.210 nan 0.000 0.445 21 L N 7.492 128.553 121.223 -0.270 0.000 2.322 21 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 21 L C -0.952 175.768 176.870 -0.250 0.000 1.014 21 L CA -0.059 54.477 54.840 -0.507 0.000 0.815 21 L CB 1.319 42.657 42.059 -1.201 0.000 1.247 21 L HN 0.415 nan 8.230 nan 0.000 0.421 22 I N 5.755 126.236 120.570 -0.150 0.000 2.410 22 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 22 I C -0.996 175.094 176.117 -0.045 0.000 1.009 22 I CA -0.757 60.509 61.300 -0.057 0.000 1.111 22 I CB 1.934 39.952 38.000 0.029 0.000 1.262 22 I HN 0.287 nan 8.210 nan 0.000 0.443 23 V N 5.958 125.837 119.914 -0.059 0.000 2.448 23 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 23 V C -0.654 175.441 176.094 0.001 0.000 1.025 23 V CA -0.615 61.639 62.300 -0.077 0.000 0.859 23 V CB 1.390 33.146 31.823 -0.112 0.000 0.988 23 V HN 0.838 nan 8.190 nan 0.000 0.431 24 H N 2.598 121.661 119.070 -0.011 0.000 2.821 24 H HA 0.912 5.468 4.556 -0.000 0.000 0.373 24 H C -0.252 175.099 175.328 0.039 0.000 1.165 24 H CA -0.299 55.758 56.048 0.015 0.000 1.154 24 H CB 1.608 31.393 29.762 0.039 0.000 1.765 24 H HN 0.760 nan 8.280 nan 0.000 0.549 25 A N 1.723 124.669 122.820 0.210 0.000 2.246 25 A HA 0.447 4.767 4.320 -0.000 0.000 0.291 25 A C 0.709 178.495 177.584 0.337 0.000 1.103 25 A CA -0.816 51.336 52.037 0.191 0.000 0.844 25 A CB 0.520 19.625 19.000 0.174 0.000 1.136 25 A HN 0.897 nan 8.150 nan 0.000 0.500 26 R N -1.398 119.282 120.500 0.300 0.000 2.437 26 R HA 0.056 4.396 4.340 -0.000 0.000 0.257 26 R C -1.002 175.461 176.300 0.271 0.000 0.927 26 R CA -0.256 56.010 56.100 0.277 0.000 1.078 26 R CB 0.303 30.715 30.300 0.187 0.000 1.161 26 R HN 0.716 nan 8.270 nan 0.000 0.529 27 W N 2.187 123.543 121.300 0.095 0.000 2.216 27 W HA 0.083 4.743 4.660 -0.000 0.000 0.326 27 W C 0.401 176.966 176.519 0.076 0.000 1.319 27 W CA 0.587 57.978 57.345 0.077 0.000 1.213 27 W CB 0.164 29.674 29.460 0.083 0.000 1.171 27 W HN 0.184 nan 8.180 nan 0.000 0.557 28 N N 2.000 120.840 118.700 0.232 0.000 2.756 28 N HA -0.247 4.493 4.740 -0.000 0.000 0.248 28 N C 0.577 176.158 175.510 0.118 0.000 1.062 28 N CA 0.422 53.570 53.050 0.163 0.000 0.696 28 N CB -1.498 37.109 38.487 0.201 0.000 0.946 28 N HN 0.480 nan 8.380 nan 0.000 0.548 29 L N -0.219 121.055 121.223 0.085 0.000 2.129 29 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 29 L C 2.606 179.495 176.870 0.032 0.000 1.087 29 L CA 1.779 56.653 54.840 0.056 0.000 0.757 29 L CB -0.264 41.819 42.059 0.041 0.000 0.896 29 L HN 0.554 nan 8.230 nan 0.000 0.434 30 Q N -0.385 119.436 119.800 0.034 0.000 2.152 30 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 30 Q C 2.115 178.130 176.000 0.026 0.000 0.985 30 Q CA 2.073 57.891 55.803 0.025 0.000 0.863 30 Q CB -0.005 28.750 28.738 0.028 0.000 0.904 30 Q HN 0.586 nan 8.270 nan 0.000 0.422 31 A N -0.213 122.635 122.820 0.046 0.000 1.956 31 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 31 A C 1.837 179.446 177.584 0.042 0.000 1.188 31 A CA 0.227 52.292 52.037 0.047 0.000 0.675 31 A CB -0.097 18.947 19.000 0.074 0.000 0.845 31 A HN 0.353 nan 8.150 nan 0.000 0.455 32 I N 0.805 121.403 120.570 0.047 0.000 2.179 32 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 32 I C 2.294 178.376 176.117 -0.058 0.000 1.088 32 I CA 1.546 62.856 61.300 0.017 0.000 1.357 32 I CB -1.577 36.427 38.000 0.006 0.000 1.051 32 I HN 0.467 nan 8.210 nan 0.000 0.409 33 E N 0.738 120.897 120.200 -0.067 0.000 2.049 33 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 33 E C -0.337 176.229 176.600 -0.056 0.000 1.007 33 E CA 1.599 57.950 56.400 -0.081 0.000 0.809 33 E CB -1.255 28.415 29.700 -0.050 0.000 0.749 33 E HN 0.422 nan 8.360 nan 0.000 0.450 34 P HA -0.140 nan 4.420 nan 0.000 0.218 34 P C 1.349 178.615 177.300 -0.058 0.000 1.149 34 P CA 1.067 64.139 63.100 -0.048 0.000 0.817 34 P CB -0.013 31.659 31.700 -0.048 0.000 0.785 35 L N -1.395 119.808 121.223 -0.032 0.000 2.005 35 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 35 L C 2.403 179.290 176.870 0.029 0.000 1.072 35 L CA 1.277 56.112 54.840 -0.009 0.000 0.744 35 L CB -1.197 40.940 42.059 0.131 0.000 0.895 35 L HN -0.154 nan 8.230 nan 0.000 0.433 36 V N 0.232 120.155 119.914 0.015 0.000 2.287 36 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 36 V C 2.589 178.686 176.094 0.004 0.000 1.053 36 V CA 2.090 64.396 62.300 0.010 0.000 1.027 36 V CB -0.547 31.224 31.823 -0.086 0.000 0.646 36 V HN 0.441 nan 8.190 nan 0.000 0.447 37 K N 0.132 120.518 120.400 -0.023 0.000 2.032 37 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 37 K C 2.139 178.727 176.600 -0.021 0.000 1.048 37 K CA 1.801 58.076 56.287 -0.020 0.000 0.927 37 K CB -0.664 31.818 32.500 -0.029 0.000 0.712 37 K HN 0.502 nan 8.250 nan 0.000 0.441 38 G N 0.052 108.825 108.800 -0.045 0.000 2.432 38 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 38 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 38 G C 1.517 176.394 174.900 -0.038 0.000 1.135 38 G CA 0.858 45.916 45.100 -0.069 0.000 0.767 38 G HN 0.448 nan 8.290 nan 0.000 0.550 39 A N 0.094 122.914 122.820 -0.000 0.000 1.898 39 A HA 0.148 4.467 4.320 -0.000 0.000 0.216 39 A C 2.599 180.211 177.584 0.048 0.000 1.181 39 A CA 1.679 53.745 52.037 0.049 0.000 0.620 39 A CB -0.572 18.502 19.000 0.124 0.000 0.819 39 A HN 0.219 nan 8.150 nan 0.000 0.442 40 V N 0.106 120.044 119.914 0.039 0.000 2.237 40 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 40 V C 2.425 178.543 176.094 0.039 0.000 1.046 40 V CA 2.298 64.622 62.300 0.040 0.000 1.007 40 V CB -0.942 30.901 31.823 0.033 0.000 0.638 40 V HN 0.628 nan 8.190 nan 0.000 0.445 41 E N -0.152 120.062 120.200 0.024 0.000 2.097 41 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 41 E C 2.276 178.899 176.600 0.038 0.000 1.000 41 E CA 1.976 58.389 56.400 0.021 0.000 0.804 41 E CB -0.286 29.416 29.700 0.002 0.000 0.740 41 E HN 0.593 nan 8.360 nan 0.000 0.454 42 T N 0.846 115.428 114.554 0.047 0.000 2.777 42 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 42 T C 1.887 176.703 174.700 0.193 0.000 1.040 42 T CA 1.091 63.247 62.100 0.093 0.000 1.141 42 T CB -0.093 68.827 68.868 0.087 0.000 0.868 42 T HN 0.141 nan 8.240 nan 0.000 0.444 43 M N 0.226 119.918 119.600 0.153 0.000 2.086 43 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 43 M C 2.245 178.642 176.300 0.162 0.000 1.067 43 M CA 1.686 57.089 55.300 0.172 0.000 1.116 43 M CB -0.587 32.057 32.600 0.074 0.000 1.348 43 M HN 0.228 nan 8.290 nan 0.000 0.407 44 I N 0.111 120.740 120.570 0.097 0.000 2.110 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.236 44 I C 2.212 178.361 176.117 0.052 0.000 1.068 44 I CA 1.603 62.944 61.300 0.069 0.000 1.333 44 I CB -0.487 37.541 38.000 0.047 0.000 1.054 44 I HN 0.316 nan 8.210 nan 0.000 0.402 45 E N 0.387 120.609 120.200 0.036 0.000 2.150 45 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 45 E C 1.972 178.555 176.600 -0.027 0.000 0.985 45 E CA 0.980 57.384 56.400 0.007 0.000 0.814 45 E CB 0.017 29.718 29.700 0.001 0.000 0.752 45 E HN 0.365 nan 8.360 nan 0.000 0.466 46 K N -0.413 119.962 120.400 -0.042 0.000 2.367 46 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 46 K C 0.583 176.919 176.600 -0.440 0.000 1.060 46 K CA 0.333 56.487 56.287 -0.221 0.000 1.022 46 K CB 0.445 32.794 32.500 -0.252 0.000 0.894 46 K HN 0.102 nan 8.250 nan 0.000 0.540 47 H N -0.088 118.994 119.070 0.020 0.000 3.078 47 H HA 0.175 4.731 4.556 -0.000 0.000 0.263 47 H C -0.890 174.456 175.328 0.030 0.000 1.177 47 H CA -0.111 55.953 56.048 0.027 0.000 1.128 47 H CB 0.888 30.669 29.762 0.032 0.000 1.623 47 H HN 0.163 nan 8.280 nan 0.000 0.592 48 D N 0.267 120.722 120.400 0.091 0.000 2.772 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 48 D C -0.344 176.005 176.300 0.081 0.000 1.143 48 D CA 0.453 54.494 54.000 0.068 0.000 0.700 48 D CB -1.680 39.151 40.800 0.051 0.000 1.076 48 D HN 0.177 nan 8.370 nan 0.000 0.430 49 V N 0.002 119.973 119.914 0.096 0.000 2.732 49 V HA 0.121 4.241 4.120 -0.000 0.000 0.297 49 V C 1.112 177.244 176.094 0.063 0.000 1.060 49 V CA -0.158 62.190 62.300 0.080 0.000 1.038 49 V CB 1.472 33.343 31.823 0.080 0.000 1.003 49 V HN -0.023 nan 8.190 nan 0.000 0.481 50 K N 3.198 123.631 120.400 0.055 0.000 2.183 50 K HA 0.352 4.672 4.320 -0.000 0.000 0.274 50 K C 0.911 177.539 176.600 0.047 0.000 1.009 50 K CA -0.487 55.828 56.287 0.046 0.000 0.888 50 K CB 1.506 34.031 32.500 0.042 0.000 1.078 50 K HN 0.540 nan 8.250 nan 0.000 0.459 51 L N 2.957 124.205 121.223 0.041 0.000 2.051 51 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 51 L C 2.254 179.150 176.870 0.044 0.000 1.076 51 L CA 1.705 56.569 54.840 0.041 0.000 0.758 51 L CB -0.058 42.021 42.059 0.034 0.000 0.890 51 L HN 0.759 nan 8.230 nan 0.000 0.433 52 E N -1.215 119.009 120.200 0.040 0.000 2.478 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 52 E C 0.732 177.362 176.600 0.050 0.000 1.046 52 E CA 0.626 57.050 56.400 0.041 0.000 0.870 52 E CB -0.403 29.317 29.700 0.033 0.000 0.818 52 E HN 0.545 nan 8.360 nan 0.000 0.527 53 N N 0.633 119.367 118.700 0.056 0.000 2.270 53 N HA 0.215 4.955 4.740 -0.000 0.000 0.198 53 N C -0.285 175.282 175.510 0.096 0.000 1.117 53 N CA 0.096 53.188 53.050 0.070 0.000 0.845 53 N CB 0.670 39.193 38.487 0.060 0.000 0.980 53 N HN 0.237 nan 8.380 nan 0.000 0.486 54 I N 1.175 121.796 120.570 0.084 0.000 2.359 54 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 54 I C -0.642 175.523 176.117 0.079 0.000 1.018 54 I CA -0.712 60.636 61.300 0.079 0.000 1.173 54 I CB 1.155 39.189 38.000 0.057 0.000 1.326 54 I HN -0.314 nan 8.210 nan 0.000 0.462 55 D N 7.485 127.940 120.400 0.092 0.000 2.210 55 D HA 0.519 5.159 4.640 -0.000 0.000 0.249 55 D C -0.189 176.119 176.300 0.014 0.000 1.078 55 D CA 0.085 54.130 54.000 0.074 0.000 0.875 55 D CB 2.079 42.962 40.800 0.138 0.000 1.175 55 D HN 0.283 nan 8.370 nan 0.000 0.440 56 I N 1.772 122.362 120.570 0.032 0.000 2.418 56 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 56 I C 0.155 176.282 176.117 0.016 0.000 1.008 56 I CA -0.557 60.769 61.300 0.043 0.000 1.104 56 I CB 1.569 39.625 38.000 0.092 0.000 1.264 56 I HN 0.083 nan 8.210 nan 0.000 0.438 57 E N 3.789 123.965 120.200 -0.039 0.000 2.336 57 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 57 E C -1.085 175.349 176.600 -0.278 0.000 0.906 57 E CA -0.766 55.572 56.400 -0.103 0.000 0.781 57 E CB 2.655 32.303 29.700 -0.086 0.000 1.261 57 E HN 0.642 nan 8.360 nan 0.000 0.436 58 S N -0.209 115.313 115.700 -0.297 0.000 2.632 58 S HA 0.820 5.290 4.470 -0.000 0.000 0.289 58 S C -0.611 173.871 174.600 -0.198 0.000 1.115 58 S CA -0.716 57.202 58.200 -0.471 0.000 0.889 58 S CB 1.530 64.418 63.200 -0.520 0.000 1.116 58 S HN 0.435 nan 8.310 nan 0.000 0.486 59 V N -2.341 117.492 119.914 -0.135 0.000 3.130 59 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 59 V C -2.599 173.528 176.094 0.055 0.000 1.158 59 V CA -2.329 59.957 62.300 -0.023 0.000 1.029 59 V CB 0.866 32.680 31.823 -0.015 0.000 1.057 59 V HN 0.619 nan 8.190 nan 0.000 0.436 60 P HA 0.118 nan 4.420 nan 0.000 0.213 60 P C 0.641 178.131 177.300 0.316 0.000 1.170 60 P CA 2.146 65.364 63.100 0.197 0.000 0.902 60 P CB 0.016 31.832 31.700 0.194 0.000 0.789 61 G N -2.831 106.111 108.800 0.236 0.000 2.798 61 G HA2 0.343 4.303 3.960 -0.000 0.000 0.286 61 G HA3 0.343 4.303 3.960 -0.000 0.000 0.286 61 G C 0.605 175.552 174.900 0.079 0.000 1.389 61 G CA -0.144 45.047 45.100 0.153 0.000 0.894 61 G HN -0.165 nan 8.290 nan 0.000 0.488 62 S N -0.596 115.107 115.700 0.006 0.000 2.400 62 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 62 S C 1.603 176.225 174.600 0.037 0.000 1.025 62 S CA 1.416 59.619 58.200 0.006 0.000 0.993 62 S CB -0.305 62.879 63.200 -0.027 0.000 0.808 62 S HN 0.607 nan 8.310 nan 0.000 0.478 63 W N 2.370 123.621 121.300 -0.082 0.000 2.342 63 W HA -0.185 4.475 4.660 -0.000 0.000 0.297 63 W C 1.177 177.673 176.519 -0.039 0.000 1.213 63 W CA 1.573 58.882 57.345 -0.059 0.000 1.251 63 W CB -0.195 29.243 29.460 -0.037 0.000 1.136 63 W HN 0.305 nan 8.180 nan 0.000 0.526 64 E N 0.481 120.702 120.200 0.035 0.000 2.427 64 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 64 E C 1.893 178.418 176.600 -0.125 0.000 1.028 64 E CA 0.428 56.795 56.400 -0.054 0.000 0.864 64 E CB -0.623 29.115 29.700 0.065 0.000 0.813 64 E HN 0.071 nan 8.360 nan 0.000 0.514 65 L N 0.935 122.085 121.223 -0.122 0.000 1.978 65 L HA -0.176 4.164 4.340 -0.000 0.000 0.218 65 L C -0.812 175.960 176.870 -0.162 0.000 1.075 65 L CA 2.164 56.929 54.840 -0.126 0.000 0.767 65 L CB -1.486 40.504 42.059 -0.116 0.000 0.890 65 L HN 0.152 nan 8.230 nan 0.000 0.434 66 P HA -0.184 nan 4.420 nan 0.000 0.215 66 P C 1.565 178.759 177.300 -0.177 0.000 1.153 66 P CA 1.395 64.370 63.100 -0.208 0.000 0.853 66 P CB -0.078 31.459 31.700 -0.271 0.000 0.788 67 Q N -0.997 118.683 119.800 -0.200 0.000 2.119 67 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 67 Q C 2.422 178.368 176.000 -0.090 0.000 0.972 67 Q CA 1.535 57.255 55.803 -0.137 0.000 0.847 67 Q CB -1.034 27.624 28.738 -0.133 0.000 0.903 67 Q HN 0.274 nan 8.270 nan 0.000 0.433 68 G N 1.219 109.965 108.800 -0.090 0.000 2.408 68 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 68 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 68 G C 1.446 176.302 174.900 -0.073 0.000 1.150 68 G CA 0.389 45.448 45.100 -0.068 0.000 0.776 68 G HN 0.189 nan 8.290 nan 0.000 0.542 69 I N -0.041 120.473 120.570 -0.093 0.000 2.252 69 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 69 I C 2.843 178.922 176.117 -0.064 0.000 1.102 69 I CA 0.923 62.166 61.300 -0.095 0.000 1.385 69 I CB -0.196 37.737 38.000 -0.112 0.000 1.064 69 I HN 0.099 nan 8.210 nan 0.000 0.414 70 R N 1.178 121.639 120.500 -0.066 0.000 2.081 70 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 70 R C 2.315 178.602 176.300 -0.022 0.000 1.131 70 R CA 1.695 57.768 56.100 -0.046 0.000 0.960 70 R CB -0.214 30.052 30.300 -0.057 0.000 0.856 70 R HN 0.368 nan 8.270 nan 0.000 0.436 71 A N -0.033 122.773 122.820 -0.024 0.000 1.873 71 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 71 A C 2.223 179.818 177.584 0.018 0.000 1.186 71 A CA 1.766 53.800 52.037 -0.006 0.000 0.616 71 A CB -0.485 18.509 19.000 -0.009 0.000 0.823 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 S N -0.075 115.637 115.700 0.020 0.000 2.383 72 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 72 S C 1.751 176.453 174.600 0.170 0.000 1.026 72 S CA 1.360 59.606 58.200 0.078 0.000 0.981 72 S CB -0.563 62.654 63.200 0.027 0.000 0.818 72 S HN 0.749 nan 8.310 nan 0.000 0.472 73 I N -0.954 119.690 120.570 0.124 0.000 3.444 73 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 73 I C 1.728 177.896 176.117 0.085 0.000 1.302 73 I CA 0.570 61.976 61.300 0.176 0.000 1.368 73 I CB -0.240 37.831 38.000 0.118 0.000 1.048 73 I HN 0.153 nan 8.210 nan 0.000 0.487 74 A N 1.252 124.103 122.820 0.052 0.000 2.095 74 A HA 0.179 4.499 4.320 -0.000 0.000 0.212 74 A C 2.424 180.017 177.584 0.015 0.000 1.162 74 A CA 0.151 52.201 52.037 0.021 0.000 0.753 74 A CB -0.179 18.827 19.000 0.010 0.000 0.840 74 A HN 0.369 nan 8.150 nan 0.000 0.468 75 R N -0.412 120.106 120.500 0.031 0.000 2.075 75 R HA 0.103 4.443 4.340 -0.000 0.000 0.220 75 R C -0.122 176.167 176.300 -0.018 0.000 1.118 75 R CA 0.752 56.861 56.100 0.016 0.000 0.986 75 R CB 0.021 30.342 30.300 0.035 0.000 0.884 75 R HN 0.444 nan 8.270 nan 0.000 0.439 76 N N -0.586 118.096 118.700 -0.030 0.000 2.653 76 N HA 0.229 4.969 4.740 -0.000 0.000 0.294 76 N C -1.011 174.304 175.510 -0.325 0.000 1.305 76 N CA -0.338 52.584 53.050 -0.212 0.000 0.827 76 N CB 1.795 40.068 38.487 -0.357 0.000 1.415 76 N HN -0.204 nan 8.380 nan 0.000 0.546 77 T N 1.080 115.349 114.554 -0.475 0.000 2.794 77 T HA 0.552 4.901 4.350 -0.000 0.000 0.280 77 T C -1.032 173.319 174.700 -0.581 0.000 0.987 77 T CA -0.157 61.727 62.100 -0.359 0.000 0.993 77 T CB 0.123 68.872 68.868 -0.199 0.000 0.939 77 T HN 0.229 nan 8.240 nan 0.000 0.449 78 Y N 0.555 120.838 120.300 -0.030 0.000 2.545 78 Y HA 0.366 4.916 4.550 -0.000 0.000 0.348 78 Y C 0.868 176.741 175.900 -0.044 0.000 1.002 78 Y CA -1.246 56.835 58.100 -0.032 0.000 1.039 78 Y CB 1.550 39.992 38.460 -0.029 0.000 1.271 78 Y HN 0.524 nan 8.280 nan 0.000 0.467 79 D N 0.804 121.278 120.400 0.123 0.000 2.327 79 D HA 0.355 4.995 4.640 -0.000 0.000 0.205 79 D C 0.007 176.318 176.300 0.017 0.000 0.989 79 D CA 0.748 54.762 54.000 0.023 0.000 0.873 79 D CB 0.673 41.457 40.800 -0.026 0.000 0.955 79 D HN 0.475 nan 8.370 nan 0.000 0.515 80 A N -0.018 122.827 122.820 0.042 0.000 2.605 80 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 80 A C -1.417 176.145 177.584 -0.038 0.000 1.062 80 A CA -0.579 51.454 52.037 -0.006 0.000 0.682 80 A CB 1.416 20.402 19.000 -0.022 0.000 1.278 80 A HN -0.115 nan 8.150 nan 0.000 0.410 81 V N 1.526 121.396 119.914 -0.074 0.000 2.823 81 V HA 0.616 4.735 4.120 -0.000 0.000 0.312 81 V C -0.657 175.370 176.094 -0.112 0.000 1.072 81 V CA -0.376 61.848 62.300 -0.128 0.000 0.937 81 V CB 1.905 33.641 31.823 -0.146 0.000 1.013 81 V HN 0.727 nan 8.190 nan 0.000 0.430 82 I N 2.637 123.139 120.570 -0.113 0.000 2.418 82 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 82 I C 0.556 176.595 176.117 -0.129 0.000 1.008 82 I CA -0.395 60.837 61.300 -0.114 0.000 1.104 82 I CB 1.923 39.900 38.000 -0.038 0.000 1.264 82 I HN 0.756 nan 8.210 nan 0.000 0.438 83 G N 7.563 116.251 108.800 -0.187 0.000 2.329 83 G HA2 0.694 4.654 3.960 -0.000 0.000 0.309 83 G HA3 0.694 4.654 3.960 -0.000 0.000 0.309 83 G C -0.619 174.164 174.900 -0.196 0.000 1.110 83 G CA -0.302 44.698 45.100 -0.166 0.000 0.923 83 G HN 0.494 nan 8.290 nan 0.000 0.430 84 I N 2.105 122.629 120.570 -0.076 0.000 2.406 84 I HA 0.697 4.867 4.170 -0.000 0.000 0.290 84 I C 0.520 176.664 176.117 0.045 0.000 0.999 84 I CA -0.534 60.747 61.300 -0.031 0.000 1.124 84 I CB 2.313 40.376 38.000 0.105 0.000 1.289 84 I HN 0.614 nan 8.210 nan 0.000 0.441 85 G N 4.453 113.270 108.800 0.027 0.000 2.646 85 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 85 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 85 G C -1.940 173.012 174.900 0.087 0.000 1.445 85 G CA -0.419 44.723 45.100 0.069 0.000 0.814 85 G HN 0.276 nan 8.290 nan 0.000 0.495 86 V N 0.936 120.921 119.914 0.118 0.000 2.482 86 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 86 V C -0.423 175.752 176.094 0.136 0.000 1.026 86 V CA -0.493 61.889 62.300 0.136 0.000 0.856 86 V CB 1.346 33.264 31.823 0.159 0.000 1.001 86 V HN 0.607 nan 8.190 nan 0.000 0.424 87 L N 6.143 127.458 121.223 0.152 0.000 2.305 87 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 87 L C -0.682 176.418 176.870 0.384 0.000 1.013 87 L CA -0.280 54.689 54.840 0.215 0.000 0.819 87 L CB 1.801 43.932 42.059 0.119 0.000 1.227 87 L HN 0.492 nan 8.230 nan 0.000 0.417 88 I N 3.203 123.947 120.570 0.289 0.000 2.433 88 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 88 I C -0.026 176.007 176.117 -0.139 0.000 1.001 88 I CA -1.070 60.279 61.300 0.080 0.000 1.119 88 I CB 1.916 39.960 38.000 0.073 0.000 1.289 88 I HN 0.423 nan 8.210 nan 0.000 0.438 89 K N 4.511 124.435 120.400 -0.793 0.000 2.472 89 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 89 K C -0.008 176.426 176.600 -0.277 0.000 1.028 89 K CA 0.310 56.049 56.287 -0.914 0.000 1.045 89 K CB 0.428 32.307 32.500 -1.034 0.000 0.902 89 K HN 0.744 nan 8.250 nan 0.000 0.478 90 G N 1.423 110.164 108.800 -0.097 0.000 2.990 90 G HA2 0.207 4.167 3.960 -0.000 0.000 0.208 90 G HA3 0.207 4.167 3.960 -0.000 0.000 0.208 90 G C -0.014 174.881 174.900 -0.008 0.000 1.334 90 G CA -0.497 44.594 45.100 -0.014 0.000 1.024 90 G HN 0.560 nan 8.290 nan 0.000 0.574 91 S N -0.675 115.035 115.700 0.017 0.000 2.496 91 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 91 S C 1.419 176.040 174.600 0.036 0.000 0.996 91 S CA 1.013 59.223 58.200 0.017 0.000 0.927 91 S CB -0.231 62.980 63.200 0.018 0.000 0.774 91 S HN 0.950 nan 8.310 nan 0.000 0.524 92 T N -0.856 113.737 114.554 0.064 0.000 2.893 92 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 92 T C 0.765 175.532 174.700 0.111 0.000 0.991 92 T CA -0.796 61.358 62.100 0.090 0.000 0.950 92 T CB 0.545 69.479 68.868 0.110 0.000 1.223 92 T HN -0.149 nan 8.240 nan 0.000 0.585 93 M N 0.326 120.001 119.600 0.126 0.000 2.563 93 M HA 0.126 4.606 4.480 -0.000 0.000 0.231 93 M C 1.524 177.866 176.300 0.071 0.000 1.136 93 M CA 0.426 55.765 55.300 0.065 0.000 1.026 93 M CB -2.062 30.614 32.600 0.127 0.000 1.597 93 M HN 0.926 nan 8.290 nan 0.000 0.495 94 H N 0.657 119.778 119.070 0.086 0.000 2.289 94 H HA -0.252 4.304 4.556 -0.000 0.000 0.296 94 H C 1.800 177.159 175.328 0.052 0.000 1.091 94 H CA 2.685 58.779 56.048 0.077 0.000 1.274 94 H CB -0.235 29.554 29.762 0.044 0.000 1.364 94 H HN 0.307 nan 8.280 nan 0.000 0.490 95 F N 1.447 121.394 119.950 -0.005 0.000 2.065 95 F HA -0.244 4.283 4.527 0.000 0.000 0.298 95 F C 2.161 177.863 175.800 -0.163 0.000 1.112 95 F CA 2.199 60.161 58.000 -0.062 0.000 1.212 95 F CB -0.342 38.647 39.000 -0.018 0.000 0.975 95 F HN 0.255 nan 8.300 nan 0.000 0.476 96 E N -0.556 119.526 120.200 -0.198 0.000 2.058 96 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 96 E C 1.999 178.310 176.600 -0.482 0.000 0.997 96 E CA 2.063 58.211 56.400 -0.421 0.000 0.801 96 E CB -0.673 28.738 29.700 -0.480 0.000 0.746 96 E HN 0.553 nan 8.360 nan 0.000 0.450 97 Y N 0.034 120.253 120.300 -0.134 0.000 2.263 97 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 97 Y C 2.196 178.008 175.900 -0.147 0.000 1.130 97 Y CA 0.846 58.870 58.100 -0.127 0.000 1.179 97 Y CB -0.568 37.825 38.460 -0.112 0.000 0.998 97 Y HN 0.154 nan 8.280 nan 0.000 0.532 98 I N -3.272 117.209 120.570 -0.149 0.000 3.030 98 I HA -0.011 4.159 4.170 -0.000 0.000 0.270 98 I C 1.966 178.021 176.117 -0.104 0.000 1.211 98 I CA 0.885 62.142 61.300 -0.072 0.000 1.479 98 I CB -0.328 37.562 38.000 -0.184 0.000 1.105 98 I HN -0.121 nan 8.210 nan 0.000 0.447 99 S N 1.247 116.778 115.700 -0.282 0.000 2.359 99 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 99 S C 1.922 176.418 174.600 -0.173 0.000 1.035 99 S CA 2.074 60.076 58.200 -0.329 0.000 1.018 99 S CB -0.393 62.427 63.200 -0.634 0.000 0.876 99 S HN 0.659 nan 8.310 nan 0.000 0.448 100 E N 0.940 121.075 120.200 -0.109 0.000 2.077 100 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 100 E C 2.101 178.785 176.600 0.139 0.000 0.989 100 E CA 1.037 57.460 56.400 0.037 0.000 0.800 100 E CB -0.233 29.517 29.700 0.082 0.000 0.746 100 E HN 0.474 nan 8.360 nan 0.000 0.452 101 A N 0.376 123.258 122.820 0.104 0.000 1.930 101 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 101 A C 2.364 179.942 177.584 -0.009 0.000 1.175 101 A CA 1.164 53.263 52.037 0.104 0.000 0.627 101 A CB -0.453 18.677 19.000 0.217 0.000 0.815 101 A HN 0.223 nan 8.150 nan 0.000 0.443 102 V N -0.455 119.429 119.914 -0.050 0.000 2.307 102 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 102 V C 2.575 178.587 176.094 -0.138 0.000 1.045 102 V CA 1.902 64.118 62.300 -0.140 0.000 1.024 102 V CB -0.648 31.107 31.823 -0.114 0.000 0.651 102 V HN 0.360 nan 8.190 nan 0.000 0.449 103 V N -0.471 119.363 119.914 -0.133 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 103 V C 2.420 178.384 176.094 -0.217 0.000 1.051 103 V CA 2.042 64.226 62.300 -0.193 0.000 1.036 103 V CB -0.872 30.813 31.823 -0.230 0.000 0.654 103 V HN 0.617 nan 8.190 nan 0.000 0.451 104 H N 0.087 119.100 119.070 -0.096 0.000 2.423 104 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 104 H C 2.374 177.640 175.328 -0.104 0.000 1.075 104 H CA 1.576 57.573 56.048 -0.084 0.000 1.342 104 H CB -0.438 29.286 29.762 -0.064 0.000 1.395 104 H HN 0.500 nan 8.280 nan 0.000 0.530 105 G N 0.631 109.410 108.800 -0.036 0.000 2.408 105 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 105 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 105 G C 1.901 176.729 174.900 -0.121 0.000 1.150 105 G CA 0.261 45.295 45.100 -0.111 0.000 0.776 105 G HN 0.253 nan 8.290 nan 0.000 0.542 106 L N -0.518 120.624 121.223 -0.135 0.000 2.156 106 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 106 L C 2.748 179.551 176.870 -0.112 0.000 1.095 106 L CA 0.941 55.700 54.840 -0.135 0.000 0.770 106 L CB -0.274 41.691 42.059 -0.156 0.000 0.914 106 L HN 0.255 nan 8.230 nan 0.000 0.439 107 M N 0.105 119.642 119.600 -0.106 0.000 2.132 107 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 107 M C 2.356 178.622 176.300 -0.055 0.000 1.065 107 M CA 1.693 56.943 55.300 -0.084 0.000 1.122 107 M CB -0.445 32.100 32.600 -0.090 0.000 1.365 107 M HN 0.008 nan 8.290 nan 0.000 0.411 108 R N -0.651 119.823 120.500 -0.044 0.000 2.081 108 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 108 R C 1.796 178.067 176.300 -0.048 0.000 1.131 108 R CA 1.913 57.992 56.100 -0.036 0.000 0.960 108 R CB -0.501 29.780 30.300 -0.032 0.000 0.856 108 R HN 0.359 nan 8.270 nan 0.000 0.436 109 V N 0.486 120.361 119.914 -0.065 0.000 2.407 109 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 109 V C 2.399 178.461 176.094 -0.053 0.000 1.055 109 V CA 2.052 64.314 62.300 -0.063 0.000 1.049 109 V CB -0.767 31.007 31.823 -0.082 0.000 0.662 109 V HN 0.683 nan 8.190 nan 0.000 0.455 110 G N -0.580 108.185 108.800 -0.058 0.000 2.408 110 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.217 110 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.217 110 G C 1.483 176.360 174.900 -0.038 0.000 1.150 110 G CA 0.696 45.766 45.100 -0.050 0.000 0.776 110 G HN 0.423 nan 8.290 nan 0.000 0.542 111 L N 0.540 121.742 121.223 -0.035 0.000 2.179 111 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 111 L C 2.188 179.044 176.870 -0.023 0.000 1.096 111 L CA 1.205 56.029 54.840 -0.026 0.000 0.779 111 L CB -0.146 41.900 42.059 -0.022 0.000 0.922 111 L HN 0.038 nan 8.230 nan 0.000 0.443 112 D N -1.361 119.023 120.400 -0.026 0.000 2.123 112 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 112 D C 2.334 178.622 176.300 -0.020 0.000 0.976 112 D CA 1.559 55.546 54.000 -0.023 0.000 0.831 112 D CB 0.002 40.786 40.800 -0.026 0.000 0.974 112 D HN 0.352 nan 8.370 nan 0.000 0.469 113 S N -1.322 114.365 115.700 -0.021 0.000 2.478 113 S HA 0.226 4.696 4.470 -0.000 0.000 0.222 113 S C 1.849 176.440 174.600 -0.015 0.000 1.008 113 S CA 0.918 59.108 58.200 -0.016 0.000 0.928 113 S CB 0.527 63.719 63.200 -0.013 0.000 0.781 113 S HN 0.302 nan 8.310 nan 0.000 0.518 114 G N 0.415 109.204 108.800 -0.018 0.000 2.179 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 114 G C 0.045 174.934 174.900 -0.019 0.000 0.977 114 G CA 0.125 45.214 45.100 -0.018 0.000 0.641 114 G HN 0.759 nan 8.290 nan 0.000 0.533 115 V N 2.047 121.951 119.914 -0.016 0.000 2.465 115 V HA 0.464 4.583 4.120 -0.000 0.000 0.279 115 V C -1.662 174.416 176.094 -0.027 0.000 1.045 115 V CA -1.631 60.661 62.300 -0.013 0.000 0.938 115 V CB 1.503 33.331 31.823 0.008 0.000 0.986 115 V HN 0.106 nan 8.190 nan 0.000 0.467 116 P HA 0.138 nan 4.420 nan 0.000 0.267 116 P C -0.747 176.520 177.300 -0.054 0.000 1.209 116 P CA 0.113 63.189 63.100 -0.040 0.000 0.763 116 P CB 0.490 32.169 31.700 -0.036 0.000 0.816 117 V N 5.908 125.781 119.914 -0.069 0.000 2.357 117 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 117 V C 0.251 176.278 176.094 -0.112 0.000 1.018 117 V CA -0.662 61.581 62.300 -0.094 0.000 0.841 117 V CB 1.253 33.015 31.823 -0.103 0.000 0.991 117 V HN 0.384 nan 8.190 nan 0.000 0.437 118 I N 5.377 125.869 120.570 -0.130 0.000 2.365 118 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 118 I C 0.011 175.955 176.117 -0.287 0.000 1.004 118 I CA -0.723 60.478 61.300 -0.164 0.000 1.311 118 I CB 1.313 39.242 38.000 -0.118 0.000 1.401 118 I HN 0.458 nan 8.210 nan 0.000 0.491 119 L N 6.529 127.552 121.223 -0.333 0.000 2.342 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 119 L C 0.847 177.204 176.870 -0.855 0.000 1.095 119 L CA 0.467 55.052 54.840 -0.425 0.000 0.843 119 L CB 0.620 42.512 42.059 -0.278 0.000 1.201 119 L HN 0.719 nan 8.230 nan 0.000 0.445 120 G N 5.382 113.611 108.800 -0.952 0.000 4.222 120 G HA2 0.268 4.228 3.960 -0.000 0.000 0.301 120 G HA3 0.268 4.228 3.960 -0.000 0.000 0.301 120 G C -0.638 173.787 174.900 -0.791 0.000 1.171 120 G CA -0.273 43.780 45.100 -1.744 0.000 0.937 120 G HN 0.450 nan 8.290 nan 0.000 0.557 121 L N 1.242 122.195 121.223 -0.450 0.000 2.265 121 L HA 0.560 4.899 4.340 -0.000 0.000 0.289 121 L C -0.318 176.532 176.870 -0.033 0.000 1.033 121 L CA -0.715 54.023 54.840 -0.171 0.000 0.814 121 L CB 1.020 42.983 42.059 -0.161 0.000 1.203 121 L HN -0.007 nan 8.230 nan 0.000 0.423 122 L N 4.591 125.856 121.223 0.070 0.000 2.292 122 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 122 L C 0.100 177.038 176.870 0.114 0.000 1.065 122 L CA -0.500 54.410 54.840 0.117 0.000 0.806 122 L CB 1.341 43.489 42.059 0.149 0.000 1.175 122 L HN 0.675 nan 8.230 nan 0.000 0.431 123 T N 0.644 115.276 114.554 0.130 0.000 3.060 123 T HA 0.539 4.889 4.350 -0.000 0.000 0.367 123 T C -0.319 174.576 174.700 0.325 0.000 1.229 123 T CA -0.698 61.542 62.100 0.234 0.000 1.104 123 T CB 0.596 69.499 68.868 0.058 0.000 1.083 123 T HN 0.328 nan 8.240 nan 0.000 0.524 124 V N 1.497 121.584 119.914 0.288 0.000 3.019 124 V HA 0.602 4.721 4.120 -0.000 0.000 0.317 124 V C 1.096 177.141 176.094 -0.082 0.000 1.094 124 V CA -1.279 61.088 62.300 0.111 0.000 1.000 124 V CB 1.446 33.313 31.823 0.074 0.000 1.060 124 V HN 0.652 nan 8.190 nan 0.000 0.443 125 L N 1.265 122.421 121.223 -0.111 0.000 2.240 125 L HA 0.212 4.552 4.340 -0.000 0.000 0.211 125 L C 0.674 177.452 176.870 -0.154 0.000 1.106 125 L CA 1.149 55.866 54.840 -0.204 0.000 0.793 125 L CB -0.503 41.480 42.059 -0.125 0.000 0.927 125 L HN 1.051 nan 8.230 nan 0.000 0.446 126 N N -4.157 114.497 118.700 -0.076 0.000 3.020 126 N HA 0.071 4.811 4.740 -0.000 0.000 0.248 126 N C 0.190 175.701 175.510 0.001 0.000 1.480 126 N CA -0.708 52.317 53.050 -0.041 0.000 0.874 126 N CB 0.540 39.003 38.487 -0.039 0.000 1.433 126 N HN -0.327 nan 8.380 nan 0.000 0.530 127 E N 0.192 120.402 120.200 0.016 0.000 2.070 127 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 127 E C 0.742 177.366 176.600 0.040 0.000 1.004 127 E CA 1.712 58.134 56.400 0.037 0.000 0.805 127 E CB -0.175 29.545 29.700 0.033 0.000 0.744 127 E HN 0.672 nan 8.360 nan 0.000 0.451 128 E N 0.655 120.870 120.200 0.025 0.000 2.097 128 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 128 E C 2.166 178.798 176.600 0.054 0.000 1.000 128 E CA 1.241 57.659 56.400 0.030 0.000 0.804 128 E CB -0.238 29.459 29.700 -0.006 0.000 0.740 128 E HN 0.348 nan 8.360 nan 0.000 0.454 129 Q N -0.352 119.469 119.800 0.035 0.000 2.124 129 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 129 Q C 2.201 178.258 176.000 0.096 0.000 0.977 129 Q CA 1.341 57.179 55.803 0.059 0.000 0.850 129 Q CB -0.180 28.576 28.738 0.030 0.000 0.901 129 Q HN 0.327 nan 8.270 nan 0.000 0.429 130 A N 0.898 123.764 122.820 0.076 0.000 1.872 130 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 130 A C 2.080 179.707 177.584 0.070 0.000 1.187 130 A CA 0.865 52.946 52.037 0.074 0.000 0.614 130 A CB -0.615 18.435 19.000 0.083 0.000 0.826 130 A HN 0.254 nan 8.150 nan 0.000 0.442 131 L N -2.087 119.185 121.223 0.081 0.000 2.046 131 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 131 L C 2.601 179.527 176.870 0.094 0.000 1.077 131 L CA 1.787 56.671 54.840 0.073 0.000 0.747 131 L CB -0.672 41.430 42.059 0.073 0.000 0.896 131 L HN 0.564 nan 8.230 nan 0.000 0.432 132 Y N 1.026 121.325 120.300 -0.002 0.000 2.224 132 Y HA -0.205 4.344 4.550 -0.000 0.000 0.289 132 Y C 2.515 178.420 175.900 0.009 0.000 1.146 132 Y CA 1.475 59.579 58.100 0.007 0.000 1.182 132 Y CB -0.106 38.362 38.460 0.014 0.000 0.983 132 Y HN -0.009 nan 8.280 nan 0.000 0.524 133 R N -0.599 119.915 120.500 0.022 0.000 2.313 133 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 133 R C 1.411 177.643 176.300 -0.114 0.000 0.958 133 R CA 0.520 56.545 56.100 -0.125 0.000 1.047 133 R CB 0.019 30.132 30.300 -0.312 0.000 0.955 133 R HN 0.267 nan 8.270 nan 0.000 0.481 134 A N -0.186 122.579 122.820 -0.091 0.000 2.423 134 A HA 0.361 4.681 4.320 -0.000 0.000 0.246 134 A C 1.191 178.695 177.584 -0.134 0.000 1.278 134 A CA 0.367 52.339 52.037 -0.108 0.000 0.903 134 A CB 0.190 19.164 19.000 -0.044 0.000 0.997 134 A HN 0.331 nan 8.150 nan 0.000 0.510 135 G N -1.388 107.310 108.800 -0.171 0.000 2.176 135 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 135 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 135 G C -0.085 174.745 174.900 -0.117 0.000 0.979 135 G CA 0.360 45.354 45.100 -0.176 0.000 0.641 135 G HN 0.344 nan 8.290 nan 0.000 0.530 136 L N 0.420 121.600 121.223 -0.073 0.000 2.416 136 L HA 0.561 4.900 4.340 -0.000 0.000 0.262 136 L C 1.074 177.969 176.870 0.041 0.000 1.093 136 L CA -0.264 54.569 54.840 -0.011 0.000 0.801 136 L CB 0.503 42.573 42.059 0.018 0.000 1.191 136 L HN 0.267 nan 8.230 nan 0.000 0.459 137 N N 1.791 120.533 118.700 0.070 0.000 2.716 137 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 137 N C 0.926 176.548 175.510 0.187 0.000 1.033 137 N CA 1.096 54.223 53.050 0.129 0.000 0.727 137 N CB -1.294 37.297 38.487 0.174 0.000 0.950 137 N HN 1.052 nan 8.380 nan 0.000 0.541 138 G N -2.741 106.105 108.800 0.077 0.000 2.176 138 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.253 138 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.253 138 G C 0.517 175.358 174.900 -0.098 0.000 0.979 138 G CA 0.727 45.865 45.100 0.065 0.000 0.641 138 G HN 0.923 nan 8.290 nan 0.000 0.530 139 G N -1.023 107.522 108.800 -0.424 0.000 2.547 139 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 139 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 139 G C -0.369 174.294 174.900 -0.394 0.000 1.211 139 G CA -0.008 44.487 45.100 -1.009 0.000 0.950 139 G HN 0.856 nan 8.290 nan 0.000 0.504 140 H N 0.133 118.965 119.070 -0.396 0.000 2.527 140 H HA 0.289 4.845 4.556 -0.000 0.000 0.321 140 H C 0.163 175.391 175.328 -0.168 0.000 1.087 140 H CA -0.732 55.175 56.048 -0.234 0.000 1.337 140 H CB 0.888 30.513 29.762 -0.228 0.000 1.440 140 H HN 0.327 nan 8.280 nan 0.000 0.490 141 N N 3.441 121.711 118.700 -0.717 0.000 2.399 141 N HA -0.039 4.701 4.740 -0.000 0.000 0.259 141 N C 0.104 175.082 175.510 -0.887 0.000 1.160 141 N CA 0.202 52.899 53.050 -0.588 0.000 0.946 141 N CB 0.095 38.345 38.487 -0.396 0.000 1.156 141 N HN 0.693 nan 8.380 nan 0.000 0.489 142 H N 1.929 120.493 119.070 -0.845 0.000 2.491 142 H HA 0.031 4.587 4.556 -0.000 0.000 0.290 142 H C 1.814 176.243 175.328 -1.497 0.000 1.050 142 H CA 1.310 56.736 56.048 -1.036 0.000 1.309 142 H CB -0.023 29.188 29.762 -0.919 0.000 1.392 142 H HN 0.718 nan 8.280 nan 0.000 0.554 143 G N 0.283 108.469 108.800 -1.023 0.000 2.450 143 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 143 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 143 G C 1.445 176.152 174.900 -0.323 0.000 1.130 143 G CA 1.010 45.756 45.100 -0.591 0.000 0.760 143 G HN 0.503 nan 8.290 nan 0.000 0.557 144 N N 0.783 119.271 118.700 -0.352 0.000 2.084 144 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 144 N C 1.543 176.990 175.510 -0.106 0.000 1.030 144 N CA 1.141 54.087 53.050 -0.173 0.000 0.849 144 N CB -0.130 38.259 38.487 -0.163 0.000 1.012 144 N HN 0.195 nan 8.380 nan 0.000 0.423 145 D N 0.359 120.639 120.400 -0.199 0.000 2.144 145 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 145 D C 1.597 177.955 176.300 0.096 0.000 0.984 145 D CA 0.820 54.787 54.000 -0.055 0.000 0.834 145 D CB -0.281 40.471 40.800 -0.081 0.000 0.955 145 D HN 0.434 nan 8.370 nan 0.000 0.465 146 W N 1.539 122.840 121.300 0.002 0.000 2.388 146 W HA 0.067 4.727 4.660 0.000 0.000 0.294 146 W C 2.558 179.056 176.519 -0.035 0.000 1.212 146 W CA 0.737 58.077 57.345 -0.008 0.000 1.271 146 W CB -1.438 28.023 29.460 0.001 0.000 1.126 146 W HN 0.013 nan 8.180 nan 0.000 0.535 147 G N 0.045 108.942 108.800 0.161 0.000 2.421 147 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 147 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 147 G C 1.747 176.601 174.900 -0.076 0.000 1.171 147 G CA 1.503 46.635 45.100 0.052 0.000 0.775 147 G HN 0.221 nan 8.290 nan 0.000 0.543 148 S N 0.945 116.604 115.700 -0.068 0.000 2.382 148 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 148 S C 2.736 177.257 174.600 -0.131 0.000 1.027 148 S CA 1.124 59.199 58.200 -0.208 0.000 0.991 148 S CB -0.279 62.948 63.200 0.045 0.000 0.823 148 S HN 0.582 nan 8.310 nan 0.000 0.469 149 A N 1.468 124.286 122.820 -0.003 0.000 1.930 149 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 149 A C 2.334 179.907 177.584 -0.018 0.000 1.175 149 A CA 1.505 53.553 52.037 0.018 0.000 0.627 149 A CB -0.967 18.084 19.000 0.085 0.000 0.815 149 A HN 0.497 nan 8.150 nan 0.000 0.443 150 A N -0.560 122.248 122.820 -0.021 0.000 1.933 150 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 150 A C 2.218 179.765 177.584 -0.063 0.000 1.175 150 A CA 1.747 53.763 52.037 -0.035 0.000 0.628 150 A CB -0.811 18.177 19.000 -0.019 0.000 0.814 150 A HN 0.346 nan 8.150 nan 0.000 0.444 151 V N -0.105 119.733 119.914 -0.126 0.000 2.307 151 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 151 V C 2.529 178.583 176.094 -0.068 0.000 1.045 151 V CA 2.282 64.506 62.300 -0.128 0.000 1.024 151 V CB -0.645 31.000 31.823 -0.297 0.000 0.651 151 V HN 0.790 nan 8.190 nan 0.000 0.449 152 E N -0.373 119.786 120.200 -0.069 0.000 2.058 152 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 152 E C 2.268 178.863 176.600 -0.008 0.000 0.997 152 E CA 1.593 57.986 56.400 -0.011 0.000 0.801 152 E CB -0.081 29.620 29.700 0.002 0.000 0.746 152 E HN 0.337 nan 8.360 nan 0.000 0.450 153 M N 0.019 119.607 119.600 -0.020 0.000 2.229 153 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 153 M C 2.335 178.615 176.300 -0.034 0.000 1.063 153 M CA 1.348 56.635 55.300 -0.021 0.000 1.114 153 M CB -1.195 31.391 32.600 -0.023 0.000 1.387 153 M HN 0.267 nan 8.290 nan 0.000 0.420 154 G N 0.281 109.057 108.800 -0.040 0.000 2.421 154 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 154 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 154 G C 1.701 176.543 174.900 -0.097 0.000 1.171 154 G CA 0.409 45.474 45.100 -0.058 0.000 0.775 154 G HN 0.393 nan 8.290 nan 0.000 0.543 155 L N -0.065 121.124 121.223 -0.056 0.000 2.027 155 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 155 L C 2.906 179.757 176.870 -0.033 0.000 1.074 155 L CA 1.259 56.074 54.840 -0.041 0.000 0.745 155 L CB -0.295 41.819 42.059 0.092 0.000 0.898 155 L HN 0.178 nan 8.230 nan 0.000 0.433 156 K N 0.015 120.413 120.400 -0.004 0.000 2.283 156 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 156 K C 2.163 178.749 176.600 -0.023 0.000 1.048 156 K CA 0.913 57.204 56.287 0.007 0.000 0.948 156 K CB -0.131 32.377 32.500 0.013 0.000 0.742 156 K HN 0.261 nan 8.250 nan 0.000 0.458 157 A N 1.119 123.905 122.820 -0.057 0.000 1.933 157 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 157 A C 0.971 178.505 177.584 -0.085 0.000 1.175 157 A CA 0.943 52.942 52.037 -0.064 0.000 0.628 157 A CB 0.058 19.014 19.000 -0.073 0.000 0.814 157 A HN 0.247 nan 8.150 nan 0.000 0.444 158 L N -1.857 119.271 121.223 -0.157 0.000 2.905 158 L HA 0.481 4.821 4.340 -0.000 0.000 0.260 158 L C -1.850 174.808 176.870 -0.353 0.000 0.933 158 L CA -0.174 54.563 54.840 -0.173 0.000 1.034 158 L CB 0.602 42.582 42.059 -0.131 0.000 1.550 158 L HN 0.541 nan 8.230 nan 0.000 0.480 159 Y N 0.000 120.304 120.300 0.007 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 159 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758