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 1kz1_1_B DATA FIRST_RESID 11 DATA SEQUENCE SDLKGPELRI LIVHARGNLQ AIEPLVKGAV ETMIEKHDVK LENIDIESVP DATA SEQUENCE GSWELPQGIR ASIARNTYDA VIGIGVLIKG STMHFEYISE AVVHGLMRVG DATA SEQUENCE LDSGVPVILG LLTVLNEEQA LYRAGLNGGH NHGNDWGSAA VEMGLKAL 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 0.000 174.629 174.600 0.048 0.000 1.055 11 S CA 0.000 58.242 58.200 0.069 0.000 1.107 11 S CB 0.000 63.206 63.200 0.010 0.000 0.593 12 D N 2.322 122.751 120.400 0.049 0.000 2.413 12 D HA 0.374 5.014 4.640 -0.000 0.000 0.237 12 D C -0.331 176.014 176.300 0.075 0.000 1.171 12 D CA 0.099 54.123 54.000 0.039 0.000 0.839 12 D CB -0.006 40.807 40.800 0.023 0.000 0.950 12 D HN 0.482 nan 8.370 nan 0.000 0.499 13 L N 1.268 122.582 121.223 0.152 0.000 2.260 13 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 13 L C 0.310 177.321 176.870 0.235 0.000 1.057 13 L CA -0.363 54.576 54.840 0.164 0.000 0.811 13 L CB 0.655 42.793 42.059 0.131 0.000 1.184 13 L HN -0.203 nan 8.230 nan 0.000 0.429 14 K N 2.832 123.307 120.400 0.125 0.000 2.270 14 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 14 K C 0.097 176.744 176.600 0.078 0.000 0.936 14 K CA -0.532 55.822 56.287 0.112 0.000 0.809 14 K CB 2.301 34.840 32.500 0.065 0.000 1.131 14 K HN 0.674 nan 8.250 nan 0.000 0.427 15 G N 3.228 112.076 108.800 0.079 0.000 4.740 15 G HA2 0.179 4.139 3.960 -0.000 0.000 0.290 15 G HA3 0.179 4.139 3.960 -0.000 0.000 0.290 15 G C -1.557 173.372 174.900 0.048 0.000 1.333 15 G CA -0.877 44.252 45.100 0.049 0.000 0.923 15 G HN 0.245 nan 8.290 nan 0.000 0.559 16 P HA -0.122 nan 4.420 nan 0.000 0.221 16 P C 0.803 178.120 177.300 0.029 0.000 1.145 16 P CA 1.102 64.223 63.100 0.035 0.000 0.795 16 P CB 0.447 32.163 31.700 0.028 0.000 0.775 17 E N -0.807 119.409 120.200 0.026 0.000 2.501 17 E HA 0.186 4.536 4.350 -0.000 0.000 0.201 17 E C 0.557 177.171 176.600 0.023 0.000 1.016 17 E CA -0.341 56.072 56.400 0.020 0.000 0.920 17 E CB -0.061 29.647 29.700 0.013 0.000 1.023 17 E HN 0.288 nan 8.360 nan 0.000 0.474 18 L N 1.872 123.114 121.223 0.032 0.000 2.426 18 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 18 L C 0.385 177.289 176.870 0.057 0.000 1.169 18 L CA -0.054 54.810 54.840 0.039 0.000 0.836 18 L CB 0.434 42.515 42.059 0.038 0.000 1.112 18 L HN -0.089 nan 8.230 nan 0.000 0.465 19 R N 3.770 124.316 120.500 0.076 0.000 2.310 19 R HA 0.572 4.911 4.340 -0.000 0.000 0.324 19 R C -0.963 175.478 176.300 0.236 0.000 0.955 19 R CA -0.515 55.663 56.100 0.130 0.000 0.830 19 R CB 1.424 31.758 30.300 0.057 0.000 1.154 19 R HN 0.378 nan 8.270 nan 0.000 0.458 20 I N 4.241 124.936 120.570 0.208 0.000 2.474 20 I HA 0.335 4.505 4.170 -0.000 0.000 0.294 20 I C -0.650 175.475 176.117 0.013 0.000 1.005 20 I CA -1.043 60.328 61.300 0.117 0.000 1.113 20 I CB 1.686 39.720 38.000 0.057 0.000 1.289 20 I HN 0.441 nan 8.210 nan 0.000 0.436 21 L N 7.487 128.562 121.223 -0.247 0.000 2.322 21 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 21 L C -0.969 175.757 176.870 -0.240 0.000 1.014 21 L CA -0.034 54.504 54.840 -0.504 0.000 0.815 21 L CB 1.285 42.609 42.059 -1.224 0.000 1.247 21 L HN 0.404 nan 8.230 nan 0.000 0.421 22 I N 5.729 126.217 120.570 -0.137 0.000 2.389 22 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 22 I C -0.937 175.157 176.117 -0.038 0.000 0.999 22 I CA -0.800 60.472 61.300 -0.047 0.000 1.129 22 I CB 1.926 39.949 38.000 0.038 0.000 1.288 22 I HN 0.286 nan 8.210 nan 0.000 0.444 23 V N 6.061 125.940 119.914 -0.058 0.000 2.417 23 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 23 V C -0.650 175.434 176.094 -0.017 0.000 1.024 23 V CA -0.601 61.651 62.300 -0.081 0.000 0.861 23 V CB 1.419 33.169 31.823 -0.122 0.000 0.985 23 V HN 0.841 nan 8.190 nan 0.000 0.436 24 H N 2.550 121.602 119.070 -0.030 0.000 2.747 24 H HA 0.909 5.465 4.556 -0.000 0.000 0.371 24 H C -0.193 175.136 175.328 0.001 0.000 1.161 24 H CA -0.359 55.683 56.048 -0.011 0.000 1.167 24 H CB 1.577 31.348 29.762 0.016 0.000 1.732 24 H HN 0.753 nan 8.280 nan 0.000 0.544 25 A N 1.598 124.464 122.820 0.076 0.000 2.259 25 A HA 0.414 4.734 4.320 -0.000 0.000 0.278 25 A C 0.694 178.374 177.584 0.160 0.000 1.107 25 A CA -0.802 51.267 52.037 0.053 0.000 0.828 25 A CB 0.422 19.467 19.000 0.076 0.000 1.111 25 A HN 0.900 nan 8.150 nan 0.000 0.498 26 R N -0.143 120.424 120.500 0.110 0.000 2.508 26 R HA 0.154 4.494 4.340 -0.000 0.000 0.300 26 R C 0.735 177.100 176.300 0.109 0.000 0.970 26 R CA 0.318 56.502 56.100 0.140 0.000 1.102 26 R CB 0.701 31.060 30.300 0.097 0.000 1.246 26 R HN 0.750 nan 8.270 nan 0.000 0.539 27 G N 1.350 110.212 108.800 0.104 0.000 2.432 27 G HA2 0.084 4.044 3.960 -0.000 0.000 0.257 27 G HA3 0.084 4.044 3.960 -0.000 0.000 0.257 27 G C -0.061 174.893 174.900 0.090 0.000 1.238 27 G CA -0.260 44.895 45.100 0.092 0.000 0.838 27 G HN 0.293 nan 8.290 nan 0.000 0.547 28 N N 0.145 118.889 118.700 0.073 0.000 2.708 28 N HA -0.147 4.593 4.740 -0.000 0.000 0.255 28 N C 1.000 176.545 175.510 0.059 0.000 1.046 28 N CA 0.183 53.271 53.050 0.063 0.000 0.715 28 N CB -0.828 37.701 38.487 0.070 0.000 0.895 28 N HN 0.332 nan 8.380 nan 0.000 0.545 29 L N 0.814 122.069 121.223 0.054 0.000 2.187 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 29 L C 2.460 179.342 176.870 0.020 0.000 1.100 29 L CA 1.871 56.736 54.840 0.041 0.000 0.765 29 L CB -0.312 41.772 42.059 0.042 0.000 0.904 29 L HN 0.402 nan 8.230 nan 0.000 0.437 30 Q N -1.581 118.232 119.800 0.022 0.000 2.181 30 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 30 Q C 2.148 178.153 176.000 0.009 0.000 0.980 30 Q CA 1.621 57.431 55.803 0.012 0.000 0.862 30 Q CB -0.206 28.541 28.738 0.015 0.000 0.905 30 Q HN 0.619 nan 8.270 nan 0.000 0.429 31 A N 0.408 123.240 122.820 0.021 0.000 1.956 31 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 31 A C 1.965 179.562 177.584 0.021 0.000 1.188 31 A CA 0.205 52.254 52.037 0.020 0.000 0.675 31 A CB -0.054 18.970 19.000 0.040 0.000 0.845 31 A HN 0.157 nan 8.150 nan 0.000 0.455 32 I N 0.493 121.080 120.570 0.030 0.000 2.163 32 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 32 I C 2.421 178.504 176.117 -0.057 0.000 1.085 32 I CA 2.050 63.359 61.300 0.014 0.000 1.347 32 I CB -1.305 36.707 38.000 0.021 0.000 1.044 32 I HN 0.571 nan 8.210 nan 0.000 0.408 33 E N 1.083 121.243 120.200 -0.066 0.000 2.049 33 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 33 E C -0.559 176.000 176.600 -0.068 0.000 1.007 33 E CA 1.977 58.325 56.400 -0.087 0.000 0.809 33 E CB -0.652 29.015 29.700 -0.054 0.000 0.749 33 E HN 0.284 nan 8.360 nan 0.000 0.450 34 P HA -0.138 nan 4.420 nan 0.000 0.217 34 P C 1.267 178.525 177.300 -0.069 0.000 1.150 34 P CA 1.118 64.181 63.100 -0.061 0.000 0.832 34 P CB -0.042 31.620 31.700 -0.063 0.000 0.787 35 L N -1.248 119.947 121.223 -0.046 0.000 2.017 35 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 35 L C 2.419 179.302 176.870 0.022 0.000 1.073 35 L CA 1.339 56.165 54.840 -0.023 0.000 0.745 35 L CB -1.202 40.929 42.059 0.121 0.000 0.894 35 L HN -0.145 nan 8.230 nan 0.000 0.432 36 V N 0.136 120.052 119.914 0.003 0.000 2.295 36 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 36 V C 2.578 178.664 176.094 -0.013 0.000 1.049 36 V CA 2.050 64.345 62.300 -0.009 0.000 1.024 36 V CB -0.558 31.183 31.823 -0.137 0.000 0.648 36 V HN 0.447 nan 8.190 nan 0.000 0.447 37 K N 0.237 120.614 120.400 -0.039 0.000 2.063 37 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 37 K C 2.139 178.721 176.600 -0.030 0.000 1.048 37 K CA 1.774 58.042 56.287 -0.032 0.000 0.928 37 K CB -0.626 31.850 32.500 -0.041 0.000 0.713 37 K HN 0.491 nan 8.250 nan 0.000 0.442 38 G N 0.162 108.932 108.800 -0.051 0.000 2.408 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 38 G C 1.543 176.422 174.900 -0.036 0.000 1.150 38 G CA 0.829 45.887 45.100 -0.071 0.000 0.776 38 G HN 0.444 nan 8.290 nan 0.000 0.542 39 A N 0.194 123.014 122.820 0.001 0.000 1.877 39 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 39 A C 2.613 180.231 177.584 0.057 0.000 1.186 39 A CA 1.817 53.889 52.037 0.059 0.000 0.620 39 A CB -0.694 18.387 19.000 0.135 0.000 0.822 39 A HN 0.233 nan 8.150 nan 0.000 0.443 40 V N 0.089 120.028 119.914 0.042 0.000 2.261 40 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 40 V C 2.440 178.556 176.094 0.036 0.000 1.047 40 V CA 2.381 64.705 62.300 0.040 0.000 1.015 40 V CB -0.940 30.900 31.823 0.027 0.000 0.642 40 V HN 0.645 nan 8.190 nan 0.000 0.446 41 E N -0.196 120.014 120.200 0.017 0.000 2.085 41 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 41 E C 2.281 178.892 176.600 0.017 0.000 0.994 41 E CA 1.885 58.290 56.400 0.009 0.000 0.801 41 E CB -0.293 29.401 29.700 -0.010 0.000 0.743 41 E HN 0.581 nan 8.360 nan 0.000 0.453 42 T N 0.825 115.396 114.554 0.030 0.000 2.746 42 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 42 T C 1.863 176.647 174.700 0.140 0.000 1.039 42 T CA 1.068 63.202 62.100 0.056 0.000 1.142 42 T CB -0.079 68.833 68.868 0.074 0.000 0.866 42 T HN 0.137 nan 8.240 nan 0.000 0.444 43 M N 0.109 119.803 119.600 0.157 0.000 2.099 43 M HA 0.020 4.500 4.480 -0.000 0.000 0.262 43 M C 2.203 178.585 176.300 0.138 0.000 1.067 43 M CA 1.563 56.985 55.300 0.203 0.000 1.124 43 M CB -0.499 32.173 32.600 0.120 0.000 1.353 43 M HN 0.219 nan 8.290 nan 0.000 0.410 44 I N 0.220 120.835 120.570 0.076 0.000 2.110 44 I HA -0.278 3.892 4.170 -0.000 0.000 0.236 44 I C 2.233 178.363 176.117 0.021 0.000 1.068 44 I CA 1.602 62.929 61.300 0.046 0.000 1.333 44 I CB -0.456 37.563 38.000 0.031 0.000 1.054 44 I HN 0.306 nan 8.210 nan 0.000 0.402 45 E N 0.451 120.651 120.200 0.001 0.000 2.110 45 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 45 E C 2.010 178.565 176.600 -0.075 0.000 0.988 45 E CA 1.124 57.507 56.400 -0.029 0.000 0.804 45 E CB -0.031 29.651 29.700 -0.030 0.000 0.745 45 E HN 0.372 nan 8.360 nan 0.000 0.458 46 K N -0.444 119.876 120.400 -0.133 0.000 2.354 46 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 46 K C 1.028 177.334 176.600 -0.491 0.000 1.045 46 K CA 0.317 56.408 56.287 -0.326 0.000 1.026 46 K CB 0.577 32.813 32.500 -0.439 0.000 0.866 46 K HN 0.131 nan 8.250 nan 0.000 0.530 47 H N 0.109 119.185 119.070 0.009 0.000 2.923 47 H HA 0.124 4.680 4.556 -0.000 0.000 0.268 47 H C -0.636 174.700 175.328 0.013 0.000 1.148 47 H CA 0.059 56.115 56.048 0.012 0.000 1.146 47 H CB 0.923 30.695 29.762 0.017 0.000 1.607 47 H HN 0.206 nan 8.280 nan 0.000 0.566 48 D N 0.638 121.082 120.400 0.074 0.000 2.870 48 D HA -0.138 4.502 4.640 -0.000 0.000 0.228 48 D C 0.158 176.497 176.300 0.063 0.000 1.147 48 D CA 0.358 54.389 54.000 0.052 0.000 0.757 48 D CB -1.817 39.006 40.800 0.039 0.000 1.091 48 D HN 0.117 nan 8.370 nan 0.000 0.429 49 V N 0.269 120.232 119.914 0.083 0.000 2.686 49 V HA 0.050 4.170 4.120 -0.000 0.000 0.295 49 V C 1.172 177.298 176.094 0.053 0.000 1.055 49 V CA -0.040 62.302 62.300 0.070 0.000 1.050 49 V CB 1.286 33.156 31.823 0.079 0.000 0.984 49 V HN -0.028 nan 8.190 nan 0.000 0.482 50 K N 3.861 124.288 120.400 0.045 0.000 2.234 50 K HA 0.240 4.560 4.320 -0.000 0.000 0.282 50 K C 0.881 177.505 176.600 0.040 0.000 1.039 50 K CA -0.622 55.688 56.287 0.038 0.000 0.928 50 K CB 0.996 33.515 32.500 0.032 0.000 1.039 50 K HN 0.447 nan 8.250 nan 0.000 0.470 51 L N 3.761 125.005 121.223 0.035 0.000 2.089 51 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 51 L C 1.943 178.837 176.870 0.039 0.000 1.079 51 L CA 2.141 57.002 54.840 0.035 0.000 0.758 51 L CB -0.494 41.582 42.059 0.027 0.000 0.891 51 L HN 0.790 nan 8.230 nan 0.000 0.433 52 E N -1.552 118.670 120.200 0.036 0.000 2.482 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 52 E C 0.833 177.461 176.600 0.048 0.000 1.047 52 E CA 0.376 56.799 56.400 0.038 0.000 0.869 52 E CB -0.454 29.262 29.700 0.028 0.000 0.836 52 E HN 0.455 nan 8.360 nan 0.000 0.520 53 N N 0.670 119.402 118.700 0.053 0.000 2.270 53 N HA 0.227 4.967 4.740 -0.000 0.000 0.198 53 N C -0.285 175.284 175.510 0.099 0.000 1.117 53 N CA 0.094 53.185 53.050 0.068 0.000 0.845 53 N CB 0.681 39.202 38.487 0.056 0.000 0.980 53 N HN 0.241 nan 8.380 nan 0.000 0.486 54 I N 1.058 121.681 120.570 0.087 0.000 2.354 54 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 54 I C -0.705 175.466 176.117 0.089 0.000 1.007 54 I CA -0.744 60.608 61.300 0.087 0.000 1.167 54 I CB 1.249 39.286 38.000 0.062 0.000 1.320 54 I HN -0.307 nan 8.210 nan 0.000 0.458 55 D N 7.630 128.095 120.400 0.108 0.000 2.177 55 D HA 0.539 5.179 4.640 -0.000 0.000 0.247 55 D C -0.241 176.072 176.300 0.022 0.000 1.063 55 D CA 0.021 54.074 54.000 0.090 0.000 0.867 55 D CB 2.142 43.044 40.800 0.171 0.000 1.168 55 D HN 0.278 nan 8.370 nan 0.000 0.445 56 I N 1.867 122.462 120.570 0.042 0.000 2.436 56 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 56 I C 0.167 176.310 176.117 0.043 0.000 1.010 56 I CA -0.587 60.748 61.300 0.058 0.000 1.098 56 I CB 1.546 39.606 38.000 0.100 0.000 1.266 56 I HN 0.093 nan 8.210 nan 0.000 0.434 57 E N 3.945 124.143 120.200 -0.004 0.000 2.369 57 E HA 0.616 4.966 4.350 -0.000 0.000 0.270 57 E C -1.144 175.322 176.600 -0.223 0.000 0.909 57 E CA -0.828 55.532 56.400 -0.067 0.000 0.775 57 E CB 2.660 32.317 29.700 -0.072 0.000 1.270 57 E HN 0.631 nan 8.360 nan 0.000 0.445 58 S N -0.301 115.232 115.700 -0.279 0.000 2.599 58 S HA 0.797 5.267 4.470 -0.000 0.000 0.294 58 S C -0.477 173.976 174.600 -0.245 0.000 1.094 58 S CA -0.733 57.160 58.200 -0.511 0.000 0.931 58 S CB 1.530 64.378 63.200 -0.586 0.000 1.093 58 S HN 0.431 nan 8.310 nan 0.000 0.488 59 V N -2.082 117.706 119.914 -0.211 0.000 3.102 59 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 59 V C -2.533 173.533 176.094 -0.046 0.000 1.135 59 V CA -2.426 59.820 62.300 -0.090 0.000 1.022 59 V CB 0.937 32.721 31.823 -0.066 0.000 1.056 59 V HN 0.622 nan 8.190 nan 0.000 0.436 60 P HA 0.121 nan 4.420 nan 0.000 0.214 60 P C 0.644 177.980 177.300 0.060 0.000 1.163 60 P CA 2.055 65.176 63.100 0.035 0.000 0.883 60 P CB 0.029 31.760 31.700 0.051 0.000 0.788 61 G N -2.720 106.132 108.800 0.087 0.000 2.798 61 G HA2 0.339 4.299 3.960 -0.000 0.000 0.286 61 G HA3 0.339 4.299 3.960 -0.000 0.000 0.286 61 G C 0.571 175.542 174.900 0.118 0.000 1.389 61 G CA -0.155 45.016 45.100 0.118 0.000 0.894 61 G HN -0.183 nan 8.290 nan 0.000 0.488 62 S N -0.584 115.193 115.700 0.128 0.000 2.419 62 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 62 S C 1.570 176.228 174.600 0.097 0.000 1.019 62 S CA 1.193 59.443 58.200 0.084 0.000 0.982 62 S CB -0.278 62.967 63.200 0.074 0.000 0.789 62 S HN 0.603 nan 8.310 nan 0.000 0.490 63 W N 2.422 123.725 121.300 0.004 0.000 2.350 63 W HA -0.164 4.496 4.660 -0.000 0.000 0.289 63 W C 0.848 177.362 176.519 -0.009 0.000 1.215 63 W CA 1.422 58.766 57.345 -0.001 0.000 1.236 63 W CB -0.129 29.348 29.460 0.028 0.000 1.130 63 W HN 0.304 nan 8.180 nan 0.000 0.541 64 E N 0.616 120.830 120.200 0.024 0.000 2.502 64 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 64 E C 2.119 178.636 176.600 -0.139 0.000 1.062 64 E CA 0.281 56.634 56.400 -0.079 0.000 0.867 64 E CB -0.570 29.154 29.700 0.041 0.000 0.888 64 E HN 0.278 nan 8.360 nan 0.000 0.510 65 L N 0.840 121.981 121.223 -0.137 0.000 1.990 65 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 65 L C -0.631 176.137 176.870 -0.169 0.000 1.072 65 L CA 1.638 56.395 54.840 -0.138 0.000 0.755 65 L CB -1.333 40.652 42.059 -0.124 0.000 0.889 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 P HA -0.179 nan 4.420 nan 0.000 0.215 66 P C 1.485 178.680 177.300 -0.175 0.000 1.153 66 P CA 1.306 64.281 63.100 -0.209 0.000 0.853 66 P CB 0.002 31.540 31.700 -0.270 0.000 0.788 67 Q N -1.094 118.588 119.800 -0.197 0.000 2.123 67 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 67 Q C 2.386 178.332 176.000 -0.091 0.000 0.966 67 Q CA 1.506 57.231 55.803 -0.131 0.000 0.845 67 Q CB -0.923 27.744 28.738 -0.118 0.000 0.907 67 Q HN 0.264 nan 8.270 nan 0.000 0.439 68 G N 1.205 109.947 108.800 -0.096 0.000 2.418 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G C 1.434 176.287 174.900 -0.079 0.000 1.158 68 G CA 0.541 45.595 45.100 -0.077 0.000 0.771 68 G HN 0.202 nan 8.290 nan 0.000 0.545 69 I N -0.302 120.210 120.570 -0.097 0.000 2.202 69 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 69 I C 2.868 178.948 176.117 -0.061 0.000 1.091 69 I CA 0.813 62.056 61.300 -0.095 0.000 1.368 69 I CB -0.260 37.674 38.000 -0.111 0.000 1.058 69 I HN 0.074 nan 8.210 nan 0.000 0.410 70 R N 1.079 121.542 120.500 -0.062 0.000 2.091 70 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 70 R C 2.357 178.647 176.300 -0.017 0.000 1.136 70 R CA 1.839 57.916 56.100 -0.040 0.000 0.959 70 R CB -0.290 29.979 30.300 -0.052 0.000 0.856 70 R HN 0.386 nan 8.270 nan 0.000 0.437 71 A N -0.041 122.766 122.820 -0.021 0.000 1.877 71 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 71 A C 2.250 179.847 177.584 0.021 0.000 1.186 71 A CA 1.929 53.964 52.037 -0.004 0.000 0.620 71 A CB -0.537 18.458 19.000 -0.010 0.000 0.822 71 A HN 0.386 nan 8.150 nan 0.000 0.443 72 S N -0.003 115.711 115.700 0.023 0.000 2.368 72 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 72 S C 1.819 176.525 174.600 0.176 0.000 1.030 72 S CA 1.454 59.703 58.200 0.083 0.000 0.999 72 S CB -0.619 62.596 63.200 0.026 0.000 0.844 72 S HN 0.754 nan 8.310 nan 0.000 0.459 73 I N -0.567 120.082 120.570 0.130 0.000 3.001 73 I HA 0.129 4.299 4.170 -0.000 0.000 0.268 73 I C 1.950 178.123 176.117 0.093 0.000 1.267 73 I CA 0.810 62.219 61.300 0.183 0.000 1.472 73 I CB -0.363 37.712 38.000 0.126 0.000 1.089 73 I HN 0.165 nan 8.210 nan 0.000 0.468 74 A N 1.534 124.388 122.820 0.057 0.000 2.021 74 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 74 A C 2.373 179.970 177.584 0.023 0.000 1.163 74 A CA 0.512 52.566 52.037 0.028 0.000 0.676 74 A CB -0.239 18.770 19.000 0.015 0.000 0.818 74 A HN 0.398 nan 8.150 nan 0.000 0.453 75 R N -0.200 120.324 120.500 0.039 0.000 2.052 75 R HA 0.121 4.461 4.340 -0.000 0.000 0.224 75 R C 0.172 176.466 176.300 -0.009 0.000 1.149 75 R CA 0.953 57.066 56.100 0.023 0.000 0.962 75 R CB -0.037 30.287 30.300 0.041 0.000 0.856 75 R HN 0.422 nan 8.270 nan 0.000 0.433 76 N N -0.498 118.194 118.700 -0.013 0.000 2.525 76 N HA 0.242 4.982 4.740 -0.000 0.000 0.288 76 N C -0.955 174.376 175.510 -0.297 0.000 1.242 76 N CA -0.265 52.663 53.050 -0.202 0.000 0.905 76 N CB 1.779 40.047 38.487 -0.366 0.000 1.258 76 N HN -0.118 nan 8.380 nan 0.000 0.551 77 T N 1.263 115.552 114.554 -0.442 0.000 2.771 77 T HA 0.490 4.840 4.350 -0.000 0.000 0.281 77 T C -0.998 173.400 174.700 -0.504 0.000 0.982 77 T CA -0.186 61.728 62.100 -0.310 0.000 0.978 77 T CB 0.024 68.791 68.868 -0.169 0.000 0.930 77 T HN 0.223 nan 8.240 nan 0.000 0.447 78 Y N 0.732 121.027 120.300 -0.008 0.000 2.499 78 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 78 Y C 1.126 177.020 175.900 -0.009 0.000 0.987 78 Y CA -1.246 56.849 58.100 -0.007 0.000 1.044 78 Y CB 1.545 39.999 38.460 -0.009 0.000 1.245 78 Y HN 0.578 nan 8.280 nan 0.000 0.461 79 D N 1.146 121.638 120.400 0.154 0.000 2.289 79 D HA 0.248 4.888 4.640 -0.000 0.000 0.207 79 D C 0.164 176.505 176.300 0.068 0.000 0.966 79 D CA 0.845 54.893 54.000 0.080 0.000 0.868 79 D CB 0.595 41.426 40.800 0.053 0.000 0.943 79 D HN 0.487 nan 8.370 nan 0.000 0.514 80 A N 0.016 122.887 122.820 0.084 0.000 2.610 80 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 80 A C -1.450 176.127 177.584 -0.011 0.000 1.086 80 A CA -0.557 51.496 52.037 0.027 0.000 0.677 80 A CB 1.714 20.718 19.000 0.007 0.000 1.278 80 A HN -0.097 nan 8.150 nan 0.000 0.414 81 V N 0.979 120.861 119.914 -0.054 0.000 2.841 81 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 81 V C -0.865 175.170 176.094 -0.099 0.000 1.090 81 V CA -0.270 61.962 62.300 -0.114 0.000 0.930 81 V CB 1.878 33.621 31.823 -0.134 0.000 1.014 81 V HN 0.728 nan 8.190 nan 0.000 0.425 82 I N 2.785 123.295 120.570 -0.100 0.000 2.418 82 I HA 0.631 4.801 4.170 -0.000 0.000 0.287 82 I C 0.566 176.608 176.117 -0.124 0.000 1.008 82 I CA -0.423 60.816 61.300 -0.103 0.000 1.104 82 I CB 1.996 39.984 38.000 -0.019 0.000 1.264 82 I HN 0.752 nan 8.210 nan 0.000 0.438 83 G N 7.461 116.151 108.800 -0.183 0.000 2.347 83 G HA2 0.714 4.673 3.960 -0.000 0.000 0.314 83 G HA3 0.714 4.673 3.960 -0.000 0.000 0.314 83 G C -0.675 174.108 174.900 -0.196 0.000 1.126 83 G CA -0.328 44.675 45.100 -0.162 0.000 0.929 83 G HN 0.480 nan 8.290 nan 0.000 0.441 84 I N 1.936 122.456 120.570 -0.083 0.000 2.433 84 I HA 0.722 4.892 4.170 -0.000 0.000 0.292 84 I C 0.524 176.656 176.117 0.026 0.000 1.001 84 I CA -0.589 60.682 61.300 -0.049 0.000 1.119 84 I CB 2.386 40.451 38.000 0.108 0.000 1.289 84 I HN 0.613 nan 8.210 nan 0.000 0.438 85 G N 4.366 113.173 108.800 0.012 0.000 2.646 85 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 85 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 85 G C -1.964 172.984 174.900 0.079 0.000 1.445 85 G CA -0.403 44.731 45.100 0.057 0.000 0.814 85 G HN 0.292 nan 8.290 nan 0.000 0.495 86 V N 1.028 121.004 119.914 0.103 0.000 2.483 86 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 86 V C -0.370 175.807 176.094 0.138 0.000 1.027 86 V CA -0.528 61.844 62.300 0.120 0.000 0.855 86 V CB 1.391 33.282 31.823 0.114 0.000 0.995 86 V HN 0.612 nan 8.190 nan 0.000 0.424 87 L N 6.084 127.413 121.223 0.177 0.000 2.313 87 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 87 L C -0.733 176.371 176.870 0.389 0.000 1.013 87 L CA -0.391 54.610 54.840 0.269 0.000 0.816 87 L CB 1.921 44.097 42.059 0.194 0.000 1.236 87 L HN 0.485 nan 8.230 nan 0.000 0.419 88 I N 3.150 123.892 120.570 0.286 0.000 2.406 88 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 88 I C -0.028 175.996 176.117 -0.155 0.000 0.999 88 I CA -1.041 60.292 61.300 0.056 0.000 1.124 88 I CB 1.933 39.947 38.000 0.024 0.000 1.289 88 I HN 0.442 nan 8.210 nan 0.000 0.441 89 K N 4.667 124.571 120.400 -0.826 0.000 2.472 89 K HA 0.243 4.563 4.320 -0.000 0.000 0.280 89 K C 0.045 176.465 176.600 -0.300 0.000 1.028 89 K CA 0.342 56.026 56.287 -1.005 0.000 1.045 89 K CB 0.445 32.234 32.500 -1.185 0.000 0.902 89 K HN 0.736 nan 8.250 nan 0.000 0.478 90 G N 1.520 110.262 108.800 -0.096 0.000 2.857 90 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 90 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 90 G C 0.080 174.971 174.900 -0.015 0.000 1.357 90 G CA -0.465 44.624 45.100 -0.018 0.000 1.033 90 G HN 0.578 nan 8.290 nan 0.000 0.571 91 S N -0.802 114.901 115.700 0.006 0.000 2.461 91 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 91 S C 1.565 176.182 174.600 0.030 0.000 1.005 91 S CA 1.196 59.400 58.200 0.007 0.000 0.942 91 S CB -0.246 62.956 63.200 0.004 0.000 0.776 91 S HN 0.940 nan 8.310 nan 0.000 0.514 92 T N -0.854 113.736 114.554 0.060 0.000 2.898 92 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 92 T C 0.760 175.531 174.700 0.118 0.000 1.059 92 T CA -0.691 61.461 62.100 0.088 0.000 0.958 92 T CB 0.377 69.304 68.868 0.100 0.000 1.594 92 T HN -0.123 nan 8.240 nan 0.000 0.598 93 M N 0.147 119.836 119.600 0.150 0.000 2.431 93 M HA 0.174 4.654 4.480 -0.000 0.000 0.237 93 M C 1.526 177.915 176.300 0.148 0.000 1.130 93 M CA 0.298 55.661 55.300 0.106 0.000 1.002 93 M CB -1.762 30.937 32.600 0.166 0.000 1.524 93 M HN 0.885 nan 8.290 nan 0.000 0.482 94 H N 0.828 119.979 119.070 0.136 0.000 2.289 94 H HA -0.240 4.316 4.556 -0.000 0.000 0.296 94 H C 1.775 177.185 175.328 0.136 0.000 1.091 94 H CA 2.595 58.731 56.048 0.146 0.000 1.274 94 H CB -0.289 29.540 29.762 0.110 0.000 1.364 94 H HN 0.310 nan 8.280 nan 0.000 0.490 95 F N 1.446 121.397 119.950 0.002 0.000 2.065 95 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 95 F C 2.152 177.868 175.800 -0.140 0.000 1.112 95 F CA 2.215 60.174 58.000 -0.069 0.000 1.212 95 F CB -0.344 38.651 39.000 -0.009 0.000 0.975 95 F HN 0.249 nan 8.300 nan 0.000 0.476 96 E N -0.552 119.569 120.200 -0.133 0.000 2.051 96 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 96 E C 1.997 178.337 176.600 -0.433 0.000 0.991 96 E CA 2.064 58.242 56.400 -0.371 0.000 0.799 96 E CB -0.642 28.808 29.700 -0.417 0.000 0.748 96 E HN 0.562 nan 8.360 nan 0.000 0.449 97 Y N 0.195 120.447 120.300 -0.081 0.000 2.220 97 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 97 Y C 2.194 178.045 175.900 -0.081 0.000 1.129 97 Y CA 0.921 58.984 58.100 -0.062 0.000 1.161 97 Y CB -0.654 37.788 38.460 -0.030 0.000 0.997 97 Y HN 0.139 nan 8.280 nan 0.000 0.522 98 I N -3.400 117.124 120.570 -0.077 0.000 2.500 98 I HA -0.086 4.084 4.170 -0.000 0.000 0.252 98 I C 2.112 178.185 176.117 -0.073 0.000 1.142 98 I CA 1.247 62.536 61.300 -0.019 0.000 1.451 98 I CB -0.600 37.311 38.000 -0.149 0.000 1.093 98 I HN -0.109 nan 8.210 nan 0.000 0.430 99 S N 1.036 116.570 115.700 -0.276 0.000 2.359 99 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 99 S C 1.982 176.479 174.600 -0.170 0.000 1.035 99 S CA 2.034 60.033 58.200 -0.334 0.000 1.018 99 S CB -0.426 62.361 63.200 -0.688 0.000 0.876 99 S HN 0.647 nan 8.310 nan 0.000 0.448 100 E N 0.914 121.052 120.200 -0.103 0.000 2.077 100 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 100 E C 2.091 178.788 176.600 0.162 0.000 0.989 100 E CA 0.985 57.414 56.400 0.048 0.000 0.800 100 E CB -0.212 29.550 29.700 0.104 0.000 0.746 100 E HN 0.473 nan 8.360 nan 0.000 0.452 101 A N 0.438 123.335 122.820 0.128 0.000 1.929 101 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 101 A C 2.346 179.933 177.584 0.006 0.000 1.176 101 A CA 1.129 53.243 52.037 0.129 0.000 0.628 101 A CB -0.400 18.751 19.000 0.252 0.000 0.816 101 A HN 0.217 nan 8.150 nan 0.000 0.444 102 V N -0.508 119.384 119.914 -0.037 0.000 2.379 102 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 102 V C 2.567 178.583 176.094 -0.128 0.000 1.044 102 V CA 1.795 64.019 62.300 -0.127 0.000 1.036 102 V CB -0.569 31.195 31.823 -0.098 0.000 0.664 102 V HN 0.354 nan 8.190 nan 0.000 0.453 103 V N -0.410 119.428 119.914 -0.127 0.000 2.343 103 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 103 V C 2.430 178.399 176.094 -0.207 0.000 1.051 103 V CA 2.036 64.224 62.300 -0.187 0.000 1.036 103 V CB -0.878 30.809 31.823 -0.227 0.000 0.654 103 V HN 0.611 nan 8.190 nan 0.000 0.451 104 H N 0.163 119.182 119.070 -0.085 0.000 2.389 104 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 104 H C 2.390 177.661 175.328 -0.095 0.000 1.081 104 H CA 1.631 57.635 56.048 -0.073 0.000 1.345 104 H CB -0.497 29.235 29.762 -0.051 0.000 1.393 104 H HN 0.497 nan 8.280 nan 0.000 0.520 105 G N 0.771 109.554 108.800 -0.028 0.000 2.418 105 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 105 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 105 G C 1.939 176.770 174.900 -0.114 0.000 1.158 105 G CA 0.355 45.392 45.100 -0.106 0.000 0.771 105 G HN 0.250 nan 8.290 nan 0.000 0.545 106 L N -0.544 120.601 121.223 -0.130 0.000 2.093 106 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 106 L C 2.799 179.605 176.870 -0.106 0.000 1.085 106 L CA 1.234 55.995 54.840 -0.131 0.000 0.755 106 L CB -0.315 41.652 42.059 -0.154 0.000 0.904 106 L HN 0.276 nan 8.230 nan 0.000 0.435 107 M N 0.122 119.662 119.600 -0.100 0.000 2.099 107 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 107 M C 2.371 178.642 176.300 -0.049 0.000 1.067 107 M CA 1.736 56.989 55.300 -0.077 0.000 1.124 107 M CB -0.480 32.070 32.600 -0.082 0.000 1.353 107 M HN 0.006 nan 8.290 nan 0.000 0.410 108 R N -0.637 119.842 120.500 -0.036 0.000 2.083 108 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 108 R C 1.825 178.101 176.300 -0.040 0.000 1.137 108 R CA 2.061 58.145 56.100 -0.027 0.000 0.951 108 R CB -0.588 29.698 30.300 -0.023 0.000 0.851 108 R HN 0.362 nan 8.270 nan 0.000 0.434 109 V N 0.575 120.454 119.914 -0.058 0.000 2.343 109 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 109 V C 2.410 178.477 176.094 -0.045 0.000 1.051 109 V CA 2.064 64.330 62.300 -0.057 0.000 1.036 109 V CB -0.857 30.921 31.823 -0.076 0.000 0.654 109 V HN 0.697 nan 8.190 nan 0.000 0.451 110 G N -0.385 108.385 108.800 -0.050 0.000 2.421 110 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 110 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 110 G C 1.571 176.454 174.900 -0.028 0.000 1.171 110 G CA 0.846 45.921 45.100 -0.041 0.000 0.775 110 G HN 0.454 nan 8.290 nan 0.000 0.543 111 L N 0.356 121.562 121.223 -0.027 0.000 2.093 111 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 111 L C 2.493 179.354 176.870 -0.015 0.000 1.085 111 L CA 1.067 55.896 54.840 -0.019 0.000 0.755 111 L CB -0.366 41.684 42.059 -0.015 0.000 0.904 111 L HN 0.101 nan 8.230 nan 0.000 0.435 112 D N -0.401 119.988 120.400 -0.018 0.000 2.117 112 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 112 D C 2.384 178.676 176.300 -0.012 0.000 0.982 112 D CA 1.743 55.734 54.000 -0.015 0.000 0.828 112 D CB -0.015 40.773 40.800 -0.019 0.000 0.967 112 D HN 0.311 nan 8.370 nan 0.000 0.464 113 S N -1.327 114.365 115.700 -0.013 0.000 2.478 113 S HA 0.215 4.685 4.470 -0.000 0.000 0.222 113 S C 1.877 176.475 174.600 -0.003 0.000 1.008 113 S CA 0.963 59.159 58.200 -0.006 0.000 0.928 113 S CB 0.475 63.672 63.200 -0.004 0.000 0.781 113 S HN 0.314 nan 8.310 nan 0.000 0.518 114 G N 0.421 109.217 108.800 -0.006 0.000 2.179 114 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 114 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 114 G C 0.064 174.963 174.900 -0.001 0.000 0.977 114 G CA 0.143 45.240 45.100 -0.004 0.000 0.641 114 G HN 0.766 nan 8.290 nan 0.000 0.533 115 V N 2.444 122.359 119.914 0.002 0.000 2.406 115 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 115 V C -1.572 174.518 176.094 -0.007 0.000 1.043 115 V CA -1.513 60.793 62.300 0.010 0.000 0.915 115 V CB 1.369 33.209 31.823 0.029 0.000 0.988 115 V HN 0.115 nan 8.190 nan 0.000 0.466 116 P HA 0.084 nan 4.420 nan 0.000 0.263 116 P C -0.714 176.563 177.300 -0.038 0.000 1.195 116 P CA 0.228 63.315 63.100 -0.022 0.000 0.762 116 P CB 0.429 32.120 31.700 -0.015 0.000 0.799 117 V N 5.926 125.806 119.914 -0.056 0.000 2.378 117 V HA 0.265 4.385 4.120 -0.000 0.000 0.288 117 V C 0.130 176.161 176.094 -0.104 0.000 1.016 117 V CA -0.650 61.599 62.300 -0.084 0.000 0.840 117 V CB 1.429 33.195 31.823 -0.094 0.000 0.994 117 V HN 0.372 nan 8.190 nan 0.000 0.431 118 I N 5.401 125.897 120.570 -0.123 0.000 2.342 118 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 118 I C 0.019 175.959 176.117 -0.295 0.000 1.010 118 I CA -0.791 60.413 61.300 -0.159 0.000 1.308 118 I CB 1.332 39.270 38.000 -0.104 0.000 1.400 118 I HN 0.452 nan 8.210 nan 0.000 0.488 119 L N 6.699 127.721 121.223 -0.334 0.000 2.456 119 L HA 0.403 4.742 4.340 -0.000 0.000 0.277 119 L C 0.869 177.197 176.870 -0.904 0.000 1.124 119 L CA 0.513 55.092 54.840 -0.434 0.000 0.880 119 L CB 0.476 42.367 42.059 -0.280 0.000 1.192 119 L HN 0.727 nan 8.230 nan 0.000 0.463 120 G N 5.460 113.645 108.800 -1.025 0.000 4.433 120 G HA2 0.282 4.242 3.960 -0.000 0.000 0.304 120 G HA3 0.282 4.242 3.960 -0.000 0.000 0.304 120 G C -0.683 173.666 174.900 -0.918 0.000 1.254 120 G CA -0.287 43.611 45.100 -2.004 0.000 0.999 120 G HN 0.465 nan 8.290 nan 0.000 0.576 121 L N 1.191 122.121 121.223 -0.488 0.000 2.265 121 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 121 L C -0.306 176.558 176.870 -0.011 0.000 1.033 121 L CA -0.687 54.051 54.840 -0.170 0.000 0.814 121 L CB 1.034 43.002 42.059 -0.152 0.000 1.203 121 L HN -0.006 nan 8.230 nan 0.000 0.423 122 L N 4.534 125.815 121.223 0.096 0.000 2.292 122 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 122 L C 0.010 176.964 176.870 0.140 0.000 1.065 122 L CA -0.522 54.405 54.840 0.146 0.000 0.806 122 L CB 1.407 43.561 42.059 0.158 0.000 1.175 122 L HN 0.680 nan 8.230 nan 0.000 0.431 123 T N 0.524 115.177 114.554 0.165 0.000 3.064 123 T HA 0.544 4.894 4.350 -0.000 0.000 0.367 123 T C -0.335 174.582 174.700 0.363 0.000 1.202 123 T CA -0.700 61.575 62.100 0.291 0.000 1.133 123 T CB 0.692 69.622 68.868 0.103 0.000 1.074 123 T HN 0.339 nan 8.240 nan 0.000 0.519 124 V N 1.378 121.468 119.914 0.294 0.000 3.103 124 V HA 0.619 4.739 4.120 -0.000 0.000 0.318 124 V C 1.012 177.037 176.094 -0.115 0.000 1.114 124 V CA -1.289 61.068 62.300 0.094 0.000 1.020 124 V CB 1.430 33.289 31.823 0.060 0.000 1.085 124 V HN 0.656 nan 8.190 nan 0.000 0.446 125 L N 1.044 122.192 121.223 -0.125 0.000 2.270 125 L HA 0.261 4.601 4.340 -0.000 0.000 0.210 125 L C 0.594 177.364 176.870 -0.167 0.000 1.104 125 L CA 1.017 55.730 54.840 -0.213 0.000 0.804 125 L CB -0.425 41.555 42.059 -0.132 0.000 0.937 125 L HN 1.042 nan 8.230 nan 0.000 0.450 126 N N -3.094 115.551 118.700 -0.092 0.000 2.927 126 N HA 0.028 4.768 4.740 -0.000 0.000 0.248 126 N C 0.093 175.588 175.510 -0.025 0.000 1.443 126 N CA -0.766 52.247 53.050 -0.063 0.000 0.870 126 N CB 0.689 39.142 38.487 -0.056 0.000 1.444 126 N HN -0.081 nan 8.380 nan 0.000 0.519 127 E N -0.612 119.581 120.200 -0.012 0.000 2.110 127 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 127 E C 0.403 177.013 176.600 0.017 0.000 0.988 127 E CA 1.379 57.784 56.400 0.009 0.000 0.804 127 E CB 0.081 29.787 29.700 0.010 0.000 0.745 127 E HN 0.551 nan 8.360 nan 0.000 0.458 128 E N 0.848 121.052 120.200 0.006 0.000 2.085 128 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 128 E C 2.021 178.645 176.600 0.039 0.000 0.994 128 E CA 1.179 57.588 56.400 0.015 0.000 0.801 128 E CB -0.443 29.248 29.700 -0.015 0.000 0.743 128 E HN 0.465 nan 8.360 nan 0.000 0.453 129 Q N 0.014 119.825 119.800 0.018 0.000 2.124 129 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 129 Q C 2.132 178.174 176.000 0.071 0.000 0.977 129 Q CA 1.388 57.217 55.803 0.043 0.000 0.850 129 Q CB -0.170 28.576 28.738 0.014 0.000 0.901 129 Q HN 0.298 nan 8.270 nan 0.000 0.429 130 A N 0.944 123.793 122.820 0.048 0.000 1.873 130 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 130 A C 2.072 179.675 177.584 0.032 0.000 1.186 130 A CA 0.980 53.042 52.037 0.041 0.000 0.616 130 A CB -0.642 18.388 19.000 0.050 0.000 0.823 130 A HN 0.266 nan 8.150 nan 0.000 0.442 131 L N -2.198 119.054 121.223 0.049 0.000 2.083 131 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 131 L C 2.590 179.491 176.870 0.052 0.000 1.083 131 L CA 1.671 56.535 54.840 0.040 0.000 0.752 131 L CB -0.698 41.389 42.059 0.048 0.000 0.899 131 L HN 0.536 nan 8.230 nan 0.000 0.433 132 Y N 1.197 121.476 120.300 -0.035 0.000 2.165 132 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 132 Y C 2.549 178.419 175.900 -0.049 0.000 1.155 132 Y CA 1.535 59.619 58.100 -0.028 0.000 1.164 132 Y CB -0.123 38.327 38.460 -0.016 0.000 0.978 132 Y HN 0.001 nan 8.280 nan 0.000 0.513 133 R N -0.642 119.819 120.500 -0.065 0.000 2.313 133 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 133 R C 1.579 177.720 176.300 -0.266 0.000 0.958 133 R CA 0.526 56.444 56.100 -0.304 0.000 1.047 133 R CB -0.035 29.957 30.300 -0.513 0.000 0.955 133 R HN 0.276 nan 8.270 nan 0.000 0.481 134 A N -0.110 122.609 122.820 -0.169 0.000 2.387 134 A HA 0.346 4.666 4.320 -0.000 0.000 0.234 134 A C 1.286 178.765 177.584 -0.176 0.000 1.253 134 A CA 0.453 52.395 52.037 -0.157 0.000 0.894 134 A CB 0.213 19.167 19.000 -0.078 0.000 0.963 134 A HN 0.348 nan 8.150 nan 0.000 0.508 135 G N -1.486 107.187 108.800 -0.212 0.000 2.175 135 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 135 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 135 G C -0.079 174.728 174.900 -0.155 0.000 0.982 135 G CA 0.250 45.223 45.100 -0.213 0.000 0.641 135 G HN 0.321 nan 8.290 nan 0.000 0.527 136 L N 0.704 121.862 121.223 -0.109 0.000 2.439 136 L HA 0.531 4.871 4.340 -0.000 0.000 0.261 136 L C 1.122 177.994 176.870 0.003 0.000 1.153 136 L CA -0.082 54.733 54.840 -0.041 0.000 0.808 136 L CB 0.371 42.426 42.059 -0.008 0.000 1.126 136 L HN 0.299 nan 8.230 nan 0.000 0.460 137 N N 1.878 120.604 118.700 0.043 0.000 2.727 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 137 N C 0.926 176.537 175.510 0.168 0.000 1.048 137 N CA 1.057 54.174 53.050 0.112 0.000 0.714 137 N CB -1.279 37.309 38.487 0.167 0.000 0.959 137 N HN 1.063 nan 8.380 nan 0.000 0.544 138 G N -2.596 106.236 108.800 0.053 0.000 2.179 138 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 138 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 138 G C 0.566 175.384 174.900 -0.136 0.000 0.977 138 G CA 0.805 45.934 45.100 0.049 0.000 0.641 138 G HN 0.912 nan 8.290 nan 0.000 0.533 139 G N -1.013 107.481 108.800 -0.509 0.000 2.557 139 G HA2 0.556 4.516 3.960 -0.000 0.000 0.292 139 G HA3 0.556 4.516 3.960 -0.000 0.000 0.292 139 G C -0.394 174.250 174.900 -0.425 0.000 1.237 139 G CA 0.047 44.453 45.100 -1.157 0.000 0.978 139 G HN 0.880 nan 8.290 nan 0.000 0.498 140 H N -0.160 118.674 119.070 -0.393 0.000 2.467 140 H HA 0.339 4.895 4.556 0.000 0.000 0.326 140 H C -0.014 175.255 175.328 -0.098 0.000 1.094 140 H CA -0.885 55.050 56.048 -0.189 0.000 1.253 140 H CB 1.053 30.726 29.762 -0.149 0.000 1.439 140 H HN 0.325 nan 8.280 nan 0.000 0.479 141 N N 3.560 121.841 118.700 -0.699 0.000 2.399 141 N HA -0.047 4.693 4.740 -0.000 0.000 0.259 141 N C 0.575 175.607 175.510 -0.797 0.000 1.160 141 N CA 0.427 53.140 53.050 -0.563 0.000 0.946 141 N CB -0.039 38.214 38.487 -0.391 0.000 1.156 141 N HN 0.758 nan 8.380 nan 0.000 0.489 142 H N 1.923 120.499 119.070 -0.824 0.000 2.521 142 H HA -0.070 4.486 4.556 -0.000 0.000 0.286 142 H C 1.541 175.962 175.328 -1.512 0.000 1.034 142 H CA 0.796 56.235 56.048 -1.016 0.000 1.278 142 H CB 0.455 29.686 29.762 -0.885 0.000 1.386 142 H HN 0.654 nan 8.280 nan 0.000 0.567 143 G N 1.357 109.554 108.800 -1.004 0.000 2.432 143 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.219 143 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.219 143 G C 1.570 176.282 174.900 -0.314 0.000 1.135 143 G CA 0.542 45.284 45.100 -0.597 0.000 0.767 143 G HN 0.367 nan 8.290 nan 0.000 0.550 144 N N 1.570 120.069 118.700 -0.335 0.000 2.120 144 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 144 N C 1.716 177.169 175.510 -0.096 0.000 1.024 144 N CA 1.383 54.339 53.050 -0.158 0.000 0.852 144 N CB -0.361 38.039 38.487 -0.146 0.000 1.003 144 N HN 0.270 nan 8.380 nan 0.000 0.424 145 D N -0.079 120.196 120.400 -0.207 0.000 2.144 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 145 D C 1.777 178.122 176.300 0.074 0.000 0.984 145 D CA 0.650 54.604 54.000 -0.078 0.000 0.834 145 D CB -0.312 40.403 40.800 -0.141 0.000 0.955 145 D HN 0.382 nan 8.370 nan 0.000 0.465 146 W N 1.501 122.808 121.300 0.011 0.000 2.402 146 W HA 0.086 4.746 4.660 0.000 0.000 0.286 146 W C 2.508 179.020 176.519 -0.013 0.000 1.221 146 W CA 0.702 58.047 57.345 0.001 0.000 1.257 146 W CB -1.459 28.006 29.460 0.008 0.000 1.120 146 W HN 0.011 nan 8.180 nan 0.000 0.551 147 G N 0.295 109.212 108.800 0.196 0.000 2.421 147 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 147 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 147 G C 1.750 176.665 174.900 0.025 0.000 1.171 147 G CA 1.555 46.723 45.100 0.113 0.000 0.775 147 G HN 0.216 nan 8.290 nan 0.000 0.543 148 S N 1.075 116.797 115.700 0.036 0.000 2.382 148 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 148 S C 2.759 177.286 174.600 -0.122 0.000 1.027 148 S CA 1.187 59.313 58.200 -0.123 0.000 0.991 148 S CB -0.353 62.912 63.200 0.107 0.000 0.823 148 S HN 0.591 nan 8.310 nan 0.000 0.469 149 A N 1.529 124.356 122.820 0.012 0.000 1.933 149 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 149 A C 2.345 179.921 177.584 -0.013 0.000 1.175 149 A CA 1.634 53.684 52.037 0.021 0.000 0.628 149 A CB -1.009 18.050 19.000 0.098 0.000 0.814 149 A HN 0.511 nan 8.150 nan 0.000 0.444 150 A N -0.669 122.149 122.820 -0.004 0.000 1.898 150 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 150 A C 2.230 179.783 177.584 -0.052 0.000 1.181 150 A CA 1.702 53.729 52.037 -0.017 0.000 0.620 150 A CB -0.846 18.157 19.000 0.006 0.000 0.819 150 A HN 0.352 nan 8.150 nan 0.000 0.442 151 V N 0.005 119.846 119.914 -0.121 0.000 2.307 151 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 151 V C 2.554 178.576 176.094 -0.121 0.000 1.045 151 V CA 2.353 64.557 62.300 -0.159 0.000 1.024 151 V CB -0.601 30.993 31.823 -0.382 0.000 0.651 151 V HN 0.808 nan 8.190 nan 0.000 0.449 152 E N -0.516 119.604 120.200 -0.133 0.000 2.077 152 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 152 E C 2.270 178.848 176.600 -0.036 0.000 0.989 152 E CA 1.438 57.796 56.400 -0.070 0.000 0.800 152 E CB -0.056 29.613 29.700 -0.052 0.000 0.746 152 E HN 0.362 nan 8.360 nan 0.000 0.452 153 M N 0.027 119.608 119.600 -0.031 0.000 2.200 153 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 153 M C 2.405 178.698 176.300 -0.012 0.000 1.066 153 M CA 1.371 56.660 55.300 -0.017 0.000 1.127 153 M CB -1.228 31.362 32.600 -0.015 0.000 1.379 153 M HN 0.265 nan 8.290 nan 0.000 0.420 154 G N 0.504 109.296 108.800 -0.013 0.000 2.418 154 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 154 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 154 G C 1.694 176.594 174.900 -0.000 0.000 1.158 154 G CA 0.427 45.527 45.100 0.000 0.000 0.771 154 G HN 0.369 nan 8.290 nan 0.000 0.545 155 L N -0.105 121.113 121.223 -0.008 0.000 2.056 155 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 155 L C 2.832 179.702 176.870 -0.001 0.000 1.078 155 L CA 1.271 56.110 54.840 -0.002 0.000 0.749 155 L CB -0.377 41.680 42.059 -0.004 0.000 0.901 155 L HN 0.234 nan 8.230 nan 0.000 0.433 156 K N 0.114 120.512 120.400 -0.004 0.000 2.439 156 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 156 K C 1.653 178.252 176.600 -0.001 0.000 1.041 156 K CA 0.801 57.087 56.287 -0.002 0.000 0.970 156 K CB -0.001 32.497 32.500 -0.003 0.000 0.773 156 K HN 0.214 nan 8.250 nan 0.000 0.479 157 A N 1.439 124.259 122.820 -0.000 0.000 2.302 157 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 157 A C 0.350 177.935 177.584 0.002 0.000 1.243 157 A CA -0.089 51.949 52.037 0.001 0.000 0.856 157 A CB -0.286 18.716 19.000 0.003 0.000 0.893 157 A HN 0.121 nan 8.150 nan 0.000 0.491 158 L N 0.000 121.224 121.223 0.002 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.841 54.840 0.002 0.000 0.813 158 L CB 0.000 42.060 42.059 0.001 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502