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 3eic_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWFPE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.910 176.870 0.067 0.000 1.165 1 L CA 0.000 54.881 54.840 0.068 0.000 0.813 1 L CB 0.000 42.091 42.059 0.053 0.000 0.961 2 Q N 3.857 123.708 119.800 0.085 0.000 2.496 2 Q HA 0.721 5.061 4.340 -0.000 0.000 0.286 2 Q C -1.065 174.976 176.000 0.069 0.000 1.103 2 Q CA -1.208 54.633 55.803 0.064 0.000 0.813 2 Q CB 2.654 31.421 28.738 0.049 0.000 1.444 2 Q HN 0.368 nan 8.270 nan 0.000 0.443 3 R N 0.403 120.933 120.500 0.050 0.000 2.589 3 R HA 0.663 5.003 4.340 -0.000 0.000 0.293 3 R C -0.713 175.611 176.300 0.040 0.000 0.963 3 R CA -0.469 55.658 56.100 0.046 0.000 0.905 3 R CB 2.106 32.424 30.300 0.030 0.000 1.144 3 R HN 0.615 nan 8.270 nan 0.000 0.459 4 T N 1.248 115.829 114.554 0.046 0.000 2.883 4 T HA 0.512 4.862 4.350 -0.000 0.000 0.301 4 T C -1.452 173.305 174.700 0.095 0.000 1.158 4 T CA -0.637 61.495 62.100 0.052 0.000 1.007 4 T CB 1.571 70.436 68.868 -0.005 0.000 1.186 4 T HN 0.406 nan 8.240 nan 0.000 0.499 5 L N 3.705 125.010 121.223 0.136 0.000 2.307 5 L HA 0.859 5.199 4.340 -0.000 0.000 0.284 5 L C -1.199 175.794 176.870 0.205 0.000 1.023 5 L CA -0.479 54.480 54.840 0.198 0.000 0.810 5 L CB 1.394 43.638 42.059 0.308 0.000 1.231 5 L HN 0.453 nan 8.230 nan 0.000 0.423 6 V N 6.051 126.075 119.914 0.184 0.000 2.540 6 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 6 V C -0.300 175.848 176.094 0.090 0.000 1.035 6 V CA -0.535 61.871 62.300 0.177 0.000 0.873 6 V CB 1.905 33.887 31.823 0.266 0.000 0.992 6 V HN 0.583 nan 8.190 nan 0.000 0.428 7 L N 5.650 126.920 121.223 0.077 0.000 2.322 7 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 7 L C -0.584 176.304 176.870 0.029 0.000 1.014 7 L CA -0.486 54.303 54.840 -0.085 0.000 0.815 7 L CB 1.923 43.793 42.059 -0.316 0.000 1.247 7 L HN 0.447 nan 8.230 nan 0.000 0.421 8 I N 3.272 123.872 120.570 0.050 0.000 2.315 8 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 8 I C 0.116 176.331 176.117 0.164 0.000 1.006 8 I CA -0.435 60.926 61.300 0.102 0.000 1.265 8 I CB 1.103 39.156 38.000 0.087 0.000 1.387 8 I HN 0.565 nan 8.210 nan 0.000 0.475 9 K N 7.014 127.495 120.400 0.136 0.000 2.090 9 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 9 K C -1.761 174.950 176.600 0.184 0.000 0.995 9 K CA -1.495 54.836 56.287 0.073 0.000 0.914 9 K CB 0.631 33.188 32.500 0.094 0.000 1.057 9 K HN 0.193 nan 8.250 nan 0.000 0.462 10 P HA -0.207 nan 4.420 nan 0.000 0.219 10 P C 0.430 177.898 177.300 0.280 0.000 1.146 10 P CA 1.276 64.426 63.100 0.082 0.000 0.808 10 P CB 0.066 31.632 31.700 -0.224 0.000 0.779 11 D N -0.238 120.371 120.400 0.348 0.000 2.219 11 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 11 D C 1.747 178.165 176.300 0.197 0.000 0.970 11 D CA 1.257 55.447 54.000 0.316 0.000 0.851 11 D CB -0.985 40.015 40.800 0.334 0.000 0.943 11 D HN 0.115 nan 8.370 nan 0.000 0.488 12 A N 0.312 123.230 122.820 0.164 0.000 1.902 12 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 12 A C 2.041 179.588 177.584 -0.063 0.000 1.181 12 A CA 0.926 52.965 52.037 0.002 0.000 0.623 12 A CB -1.061 17.875 19.000 -0.108 0.000 0.818 12 A HN 0.193 nan 8.150 nan 0.000 0.443 13 F N -0.090 119.904 119.950 0.074 0.000 2.186 13 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 13 F C 2.536 178.375 175.800 0.066 0.000 1.090 13 F CA 1.472 59.518 58.000 0.077 0.000 1.307 13 F CB -0.164 38.892 39.000 0.094 0.000 1.019 13 F HN 0.187 nan 8.300 nan 0.000 0.489 14 E N 0.546 120.897 120.200 0.252 0.000 2.072 14 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 14 E C 1.884 178.548 176.600 0.105 0.000 0.985 14 E CA 1.021 57.520 56.400 0.165 0.000 0.801 14 E CB -0.074 29.722 29.700 0.160 0.000 0.750 14 E HN 0.388 nan 8.360 nan 0.000 0.452 15 R N -0.289 120.262 120.500 0.084 0.000 2.359 15 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 15 R C 0.347 176.659 176.300 0.021 0.000 0.913 15 R CA 0.231 56.359 56.100 0.046 0.000 1.075 15 R CB 0.387 30.710 30.300 0.039 0.000 1.087 15 R HN -0.100 nan 8.270 nan 0.000 0.515 16 S N 0.664 116.373 115.700 0.015 0.000 3.682 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 16 S C 0.437 175.008 174.600 -0.048 0.000 1.034 16 S CA 0.460 58.649 58.200 -0.018 0.000 1.084 16 S CB -1.295 61.906 63.200 0.001 0.000 0.903 16 S HN 0.407 nan 8.310 nan 0.000 0.470 17 L N -0.528 120.651 121.223 -0.074 0.000 2.728 17 L HA 0.160 4.500 4.340 -0.000 0.000 0.238 17 L C 1.888 178.688 176.870 -0.117 0.000 1.143 17 L CA -0.087 54.711 54.840 -0.071 0.000 0.937 17 L CB 0.144 42.180 42.059 -0.038 0.000 1.225 17 L HN 0.312 nan 8.230 nan 0.000 0.507 18 V N 0.712 120.500 119.914 -0.209 0.000 2.255 18 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 18 V C 2.745 178.763 176.094 -0.127 0.000 1.051 18 V CA 2.292 64.429 62.300 -0.271 0.000 1.018 18 V CB -0.734 30.806 31.823 -0.472 0.000 0.641 18 V HN 0.560 nan 8.190 nan 0.000 0.445 19 A N -0.131 122.634 122.820 -0.092 0.000 1.930 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 19 A C 2.184 179.752 177.584 -0.027 0.000 1.175 19 A CA 1.873 53.884 52.037 -0.043 0.000 0.627 19 A CB -0.529 18.451 19.000 -0.035 0.000 0.815 19 A HN 0.601 nan 8.150 nan 0.000 0.443 20 E N 0.525 120.705 120.200 -0.034 0.000 2.070 20 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 20 E C 1.632 178.221 176.600 -0.018 0.000 1.004 20 E CA 1.957 58.343 56.400 -0.023 0.000 0.805 20 E CB -0.443 29.242 29.700 -0.025 0.000 0.744 20 E HN 0.633 nan 8.360 nan 0.000 0.451 21 I N -0.174 120.382 120.570 -0.024 0.000 2.163 21 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 21 I C 2.618 178.736 176.117 0.002 0.000 1.081 21 I CA 1.392 62.684 61.300 -0.013 0.000 1.353 21 I CB -0.294 37.697 38.000 -0.015 0.000 1.054 21 I HN 0.199 nan 8.210 nan 0.000 0.407 22 M N 0.238 119.852 119.600 0.023 0.000 2.149 22 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 22 M C 2.319 178.647 176.300 0.045 0.000 1.064 22 M CA 1.964 57.310 55.300 0.075 0.000 1.102 22 M CB -0.855 31.802 32.600 0.096 0.000 1.369 22 M HN 0.410 nan 8.290 nan 0.000 0.408 23 G N 0.007 108.818 108.800 0.019 0.000 2.422 23 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 23 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 23 G C 1.649 176.549 174.900 -0.000 0.000 1.140 23 G CA 0.374 45.481 45.100 0.011 0.000 0.775 23 G HN 0.389 nan 8.290 nan 0.000 0.545 24 R N -0.284 120.210 120.500 -0.009 0.000 2.092 24 R HA 0.081 4.420 4.340 -0.000 0.000 0.231 24 R C 2.464 178.752 176.300 -0.021 0.000 1.119 24 R CA 0.923 57.014 56.100 -0.014 0.000 0.970 24 R CB -0.283 30.007 30.300 -0.017 0.000 0.864 24 R HN 0.394 nan 8.270 nan 0.000 0.440 25 I N 0.269 120.804 120.570 -0.060 0.000 2.286 25 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 25 I C 2.534 178.636 176.117 -0.026 0.000 1.104 25 I CA 1.107 62.335 61.300 -0.120 0.000 1.397 25 I CB -0.254 37.470 38.000 -0.459 0.000 1.072 25 I HN 0.216 nan 8.210 nan 0.000 0.417 26 E N 1.663 121.856 120.200 -0.012 0.000 2.085 26 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 26 E C 2.073 178.672 176.600 -0.001 0.000 0.994 26 E CA 1.343 57.761 56.400 0.031 0.000 0.801 26 E CB 0.103 29.834 29.700 0.050 0.000 0.743 26 E HN 0.336 nan 8.360 nan 0.000 0.453 27 K N 0.248 120.644 120.400 -0.007 0.000 2.283 27 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 27 K C 1.888 178.461 176.600 -0.044 0.000 1.048 27 K CA 0.803 57.077 56.287 -0.022 0.000 0.948 27 K CB -0.036 32.456 32.500 -0.014 0.000 0.742 27 K HN -0.000 nan 8.250 nan 0.000 0.458 28 K N 1.047 121.426 120.400 -0.034 0.000 2.505 28 K HA -0.019 4.301 4.320 -0.000 0.000 0.192 28 K C -0.075 176.330 176.600 -0.326 0.000 1.025 28 K CA 0.152 56.385 56.287 -0.089 0.000 1.086 28 K CB -0.127 32.412 32.500 0.066 0.000 0.840 28 K HN 0.152 nan 8.250 nan 0.000 0.514 29 N N -0.514 118.041 118.700 -0.242 0.000 2.818 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 29 N C -1.157 174.103 175.510 -0.416 0.000 1.108 29 N CA -0.110 52.766 53.050 -0.292 0.000 0.745 29 N CB -0.895 37.414 38.487 -0.297 0.000 1.104 29 N HN 0.038 nan 8.380 nan 0.000 0.557 30 F N 1.123 121.043 119.950 -0.050 0.000 2.379 30 F HA 0.444 4.971 4.527 -0.000 0.000 0.332 30 F C 0.925 176.780 175.800 0.091 0.000 1.096 30 F CA -0.145 57.845 58.000 -0.017 0.000 1.105 30 F CB 0.824 39.748 39.000 -0.128 0.000 1.189 30 F HN -0.245 nan 8.300 nan 0.000 0.515 31 K N 3.095 123.710 120.400 0.358 0.000 2.207 31 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 31 K C -0.617 176.166 176.600 0.305 0.000 0.941 31 K CA -0.597 55.851 56.287 0.268 0.000 0.825 31 K CB 2.208 34.790 32.500 0.136 0.000 1.119 31 K HN 0.556 nan 8.250 nan 0.000 0.430 32 I N 2.639 123.311 120.570 0.170 0.000 2.505 32 I HA -0.091 4.079 4.170 -0.000 0.000 0.287 32 I C 1.488 177.563 176.117 -0.071 0.000 1.104 32 I CA -0.110 61.145 61.300 -0.074 0.000 1.387 32 I CB 0.428 38.370 38.000 -0.096 0.000 1.404 32 I HN 0.291 nan 8.210 nan 0.000 0.528 33 V N 4.700 124.535 119.914 -0.131 0.000 2.426 33 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 33 V C 0.840 176.819 176.094 -0.193 0.000 1.036 33 V CA 1.256 63.480 62.300 -0.126 0.000 1.044 33 V CB 0.077 31.828 31.823 -0.119 0.000 0.688 33 V HN 0.902 nan 8.190 nan 0.000 0.462 34 S N -0.733 114.766 115.700 -0.335 0.000 2.607 34 S HA 0.789 5.259 4.470 -0.000 0.000 0.273 34 S C -0.893 173.507 174.600 -0.333 0.000 1.148 34 S CA -0.644 57.337 58.200 -0.364 0.000 0.833 34 S CB 2.679 65.552 63.200 -0.546 0.000 1.130 34 S HN 0.237 nan 8.310 nan 0.000 0.470 35 M N 1.123 120.719 119.600 -0.006 0.000 2.325 35 M HA 0.530 5.010 4.480 -0.000 0.000 0.285 35 M C -2.523 173.941 176.300 0.274 0.000 1.119 35 M CA -0.266 55.140 55.300 0.175 0.000 0.959 35 M CB 1.813 34.426 32.600 0.021 0.000 1.737 35 M HN 0.835 nan 8.290 nan 0.000 0.486 36 K N 3.557 124.111 120.400 0.257 0.000 2.397 36 K HA 0.484 4.804 4.320 -0.000 0.000 0.253 36 K C -1.792 174.708 176.600 -0.167 0.000 0.932 36 K CA -0.541 55.683 56.287 -0.104 0.000 0.795 36 K CB 2.556 34.774 32.500 -0.471 0.000 1.159 36 K HN 0.578 nan 8.250 nan 0.000 0.424 37 F N 3.127 122.887 119.950 -0.318 0.000 2.391 37 F HA 0.375 4.902 4.527 -0.000 0.000 0.359 37 F C -1.265 174.327 175.800 -0.346 0.000 1.122 37 F CA -0.731 57.149 58.000 -0.199 0.000 1.120 37 F CB 0.502 39.457 39.000 -0.075 0.000 1.142 37 F HN 0.465 nan 8.300 nan 0.000 0.483 38 W N 5.982 126.827 121.300 -0.759 0.000 2.282 38 W HA 0.307 4.967 4.660 -0.000 0.000 0.322 38 W C 1.337 177.230 176.519 -1.044 0.000 1.011 38 W CA -0.500 56.441 57.345 -0.673 0.000 1.392 38 W CB 1.212 30.463 29.460 -0.347 0.000 1.215 38 W HN 0.675 nan 8.180 nan 0.000 0.394 39 S N 1.610 116.844 115.700 -0.777 0.000 2.402 39 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 39 S C 0.663 175.083 174.600 -0.301 0.000 1.030 39 S CA 1.085 58.971 58.200 -0.522 0.000 1.003 39 S CB 0.035 63.157 63.200 -0.130 0.000 0.813 39 S HN 0.490 nan 8.310 nan 0.000 0.477 40 K N 0.387 120.683 120.400 -0.173 0.000 2.619 40 K HA 0.561 4.880 4.320 -0.000 0.000 0.251 40 K C -1.387 175.176 176.600 -0.062 0.000 0.987 40 K CA -0.366 55.844 56.287 -0.128 0.000 0.844 40 K CB 1.648 34.094 32.500 -0.089 0.000 1.237 40 K HN 0.239 nan 8.250 nan 0.000 0.447 41 A N 5.228 127.970 122.820 -0.130 0.000 2.454 41 A HA 0.352 4.672 4.320 -0.000 0.000 0.260 41 A C -2.259 175.199 177.584 -0.210 0.000 1.106 41 A CA -1.072 50.826 52.037 -0.232 0.000 0.780 41 A CB -0.338 18.471 19.000 -0.319 0.000 1.044 41 A HN 0.489 nan 8.150 nan 0.000 0.498 42 P HA -0.062 nan 4.420 nan 0.000 0.261 42 P C 0.937 178.114 177.300 -0.205 0.000 1.165 42 P CA 0.251 63.242 63.100 -0.182 0.000 0.759 42 P CB 0.362 31.942 31.700 -0.201 0.000 0.772 43 R N 4.049 124.465 120.500 -0.139 0.000 2.120 43 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 43 R C 1.905 178.133 176.300 -0.120 0.000 1.123 43 R CA 1.755 57.783 56.100 -0.120 0.000 0.975 43 R CB -0.299 29.951 30.300 -0.083 0.000 0.866 43 R HN 0.633 nan 8.270 nan 0.000 0.446 44 N N 0.375 118.997 118.700 -0.130 0.000 2.120 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 44 N C 1.728 177.115 175.510 -0.204 0.000 1.024 44 N CA 1.012 53.987 53.050 -0.125 0.000 0.852 44 N CB -0.376 38.045 38.487 -0.110 0.000 1.003 44 N HN 0.075 nan 8.380 nan 0.000 0.424 45 L N 1.491 122.503 121.223 -0.353 0.000 2.013 45 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 45 L C 2.550 179.126 176.870 -0.489 0.000 1.073 45 L CA 1.147 55.606 54.840 -0.634 0.000 0.753 45 L CB -0.920 40.506 42.059 -1.054 0.000 0.890 45 L HN 0.221 nan 8.230 nan 0.000 0.432 46 I N -0.602 119.811 120.570 -0.261 0.000 2.179 46 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 46 I C 2.479 178.654 176.117 0.097 0.000 1.088 46 I CA 1.193 62.486 61.300 -0.011 0.000 1.357 46 I CB -1.032 36.958 38.000 -0.017 0.000 1.051 46 I HN 0.404 nan 8.210 nan 0.000 0.409 47 E N 0.265 120.492 120.200 0.046 0.000 2.077 47 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 47 E C 2.214 178.946 176.600 0.220 0.000 0.989 47 E CA 1.076 57.602 56.400 0.210 0.000 0.800 47 E CB -0.046 29.771 29.700 0.195 0.000 0.746 47 E HN 0.559 nan 8.360 nan 0.000 0.452 48 Q N -0.332 119.490 119.800 0.037 0.000 2.020 48 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 48 Q C 2.152 178.143 176.000 -0.015 0.000 0.982 48 Q CA 1.692 57.480 55.803 -0.025 0.000 0.838 48 Q CB -0.378 28.273 28.738 -0.146 0.000 0.899 48 Q HN 0.436 nan 8.270 nan 0.000 0.423 49 H N -0.432 118.553 119.070 -0.142 0.000 2.321 49 H HA -0.200 4.356 4.556 -0.000 0.000 0.295 49 H C 0.935 176.145 175.328 -0.197 0.000 1.102 49 H CA 1.954 57.890 56.048 -0.186 0.000 1.266 49 H CB -0.022 29.640 29.762 -0.166 0.000 1.363 49 H HN 0.270 nan 8.280 nan 0.000 0.492 50 Y N 0.598 121.087 120.300 0.315 0.000 2.468 50 Y HA 0.045 4.595 4.550 -0.000 0.000 0.268 50 Y C 2.164 178.336 175.900 0.453 0.000 1.177 50 Y CA 0.067 58.420 58.100 0.421 0.000 1.265 50 Y CB 0.219 38.915 38.460 0.393 0.000 1.103 50 Y HN 0.202 nan 8.280 nan 0.000 0.522 51 K N 1.613 122.233 120.400 0.367 0.000 2.229 51 K HA -0.400 3.920 4.320 -0.000 0.000 0.211 51 K C 1.496 178.123 176.600 0.045 0.000 1.044 51 K CA 2.538 58.910 56.287 0.143 0.000 0.935 51 K CB -0.260 32.267 32.500 0.044 0.000 0.732 51 K HN 0.459 nan 8.250 nan 0.000 0.478 52 E N -0.212 120.037 120.200 0.082 0.000 2.347 52 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 52 E C 1.135 177.661 176.600 -0.125 0.000 1.008 52 E CA 0.835 57.207 56.400 -0.048 0.000 0.852 52 E CB 0.080 29.728 29.700 -0.087 0.000 0.783 52 E HN 0.504 nan 8.360 nan 0.000 0.505 53 H N -1.016 118.136 119.070 0.136 0.000 2.549 53 H HA 0.118 4.674 4.556 -0.000 0.000 0.279 53 H C 1.682 176.931 175.328 -0.132 0.000 1.018 53 H CA 0.729 56.853 56.048 0.126 0.000 1.175 53 H CB 0.565 30.565 29.762 0.396 0.000 1.485 53 H HN 0.226 nan 8.280 nan 0.000 0.543 54 S N 0.514 115.991 115.700 -0.371 0.000 2.493 54 S HA -0.133 4.337 4.470 -0.000 0.000 0.243 54 S C 1.462 175.674 174.600 -0.648 0.000 0.991 54 S CA 1.148 58.667 58.200 -1.136 0.000 0.957 54 S CB 0.098 62.743 63.200 -0.925 0.000 0.756 54 S HN 0.179 nan 8.310 nan 0.000 0.521 55 E N 0.334 120.340 120.200 -0.323 0.000 2.538 55 E HA 0.259 4.609 4.350 -0.000 0.000 0.207 55 E C -0.075 176.427 176.600 -0.163 0.000 1.002 55 E CA -0.126 56.152 56.400 -0.203 0.000 0.952 55 E CB 0.281 29.890 29.700 -0.151 0.000 1.031 55 E HN 0.466 nan 8.360 nan 0.000 0.476 56 Q N -0.348 119.320 119.800 -0.219 0.000 2.368 56 Q HA 0.135 4.475 4.340 -0.000 0.000 0.237 56 Q C 1.252 177.060 176.000 -0.319 0.000 0.987 56 Q CA 0.233 55.827 55.803 -0.349 0.000 0.896 56 Q CB 1.185 29.457 28.738 -0.778 0.000 1.241 56 Q HN 0.155 nan 8.270 nan 0.000 0.485 57 S N 0.136 115.692 115.700 -0.239 0.000 2.453 57 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 57 S C 1.440 176.029 174.600 -0.018 0.000 1.005 57 S CA 1.164 59.321 58.200 -0.072 0.000 0.949 57 S CB -0.479 62.727 63.200 0.011 0.000 0.774 57 S HN 0.673 nan 8.310 nan 0.000 0.510 58 Y N -0.712 119.637 120.300 0.082 0.000 2.490 58 Y HA 0.421 4.970 4.550 -0.000 0.000 0.281 58 Y C 1.632 177.561 175.900 0.049 0.000 1.174 58 Y CA -1.270 56.853 58.100 0.039 0.000 1.295 58 Y CB -0.927 37.531 38.460 -0.005 0.000 1.062 58 Y HN 0.194 nan 8.280 nan 0.000 0.522 59 F N 2.263 122.109 119.950 -0.173 0.000 2.065 59 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 59 F C 1.893 177.701 175.800 0.014 0.000 1.112 59 F CA 2.205 60.170 58.000 -0.059 0.000 1.212 59 F CB -0.248 38.703 39.000 -0.081 0.000 0.975 59 F HN 0.063 nan 8.300 nan 0.000 0.476 60 N N 0.495 119.155 118.700 -0.066 0.000 2.171 60 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 60 N C 1.427 176.865 175.510 -0.120 0.000 1.021 60 N CA 1.470 54.429 53.050 -0.151 0.000 0.854 60 N CB -0.613 37.885 38.487 0.018 0.000 0.994 60 N HN 0.365 nan 8.380 nan 0.000 0.426 61 D N 0.642 121.022 120.400 -0.033 0.000 2.117 61 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 61 D C 1.609 177.907 176.300 -0.002 0.000 0.987 61 D CA 0.644 54.642 54.000 -0.003 0.000 0.829 61 D CB -0.495 40.322 40.800 0.028 0.000 0.961 61 D HN 0.358 nan 8.370 nan 0.000 0.460 62 N N 0.341 119.027 118.700 -0.024 0.000 2.084 62 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 62 N C 1.780 177.238 175.510 -0.086 0.000 1.030 62 N CA 1.143 54.171 53.050 -0.037 0.000 0.849 62 N CB -0.075 38.330 38.487 -0.137 0.000 1.012 62 N HN 0.128 nan 8.380 nan 0.000 0.423 63 C N 1.010 120.160 119.300 -0.250 0.000 2.413 63 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 63 C C 2.244 177.150 174.990 -0.140 0.000 1.248 63 C CA 0.399 59.268 59.018 -0.248 0.000 1.742 63 C CB -1.086 26.402 27.740 -0.420 0.000 2.017 63 C HN 0.510 nan 8.230 nan 0.000 0.481 64 D N -0.147 120.198 120.400 -0.090 0.000 2.117 64 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 64 D C 1.747 178.058 176.300 0.020 0.000 0.987 64 D CA 1.089 55.067 54.000 -0.035 0.000 0.829 64 D CB -0.545 40.248 40.800 -0.012 0.000 0.961 64 D HN 0.611 nan 8.370 nan 0.000 0.460 65 F N 0.928 120.824 119.950 -0.090 0.000 2.102 65 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 65 F C 2.121 177.882 175.800 -0.065 0.000 1.105 65 F CA 1.112 59.070 58.000 -0.071 0.000 1.239 65 F CB -0.036 38.917 39.000 -0.078 0.000 0.991 65 F HN -0.192 nan 8.300 nan 0.000 0.474 66 M N -0.099 119.248 119.600 -0.422 0.000 2.460 66 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 66 M C 1.735 177.837 176.300 -0.330 0.000 1.071 66 M CA 0.732 55.740 55.300 -0.486 0.000 1.096 66 M CB -0.874 31.588 32.600 -0.230 0.000 1.408 66 M HN 0.169 nan 8.290 nan 0.000 0.463 67 V N 0.079 119.854 119.914 -0.231 0.000 3.621 67 V HA -0.001 4.119 4.120 -0.000 0.000 0.285 67 V C 1.909 177.917 176.094 -0.142 0.000 1.346 67 V CA 0.912 63.109 62.300 -0.171 0.000 1.104 67 V CB -0.079 31.669 31.823 -0.125 0.000 0.913 67 V HN 0.521 nan 8.190 nan 0.000 0.432 68 S N -0.644 114.968 115.700 -0.146 0.000 2.562 68 S HA 0.366 4.836 4.470 -0.000 0.000 0.221 68 S C 0.831 175.386 174.600 -0.075 0.000 0.975 68 S CA 0.537 58.696 58.200 -0.068 0.000 0.918 68 S CB 0.444 63.657 63.200 0.023 0.000 0.772 68 S HN 0.624 nan 8.310 nan 0.000 0.531 69 G N 0.436 109.148 108.800 -0.146 0.000 2.554 69 G HA2 0.548 4.508 3.960 -0.000 0.000 0.306 69 G HA3 0.548 4.508 3.960 -0.000 0.000 0.306 69 G C -3.575 171.147 174.900 -0.297 0.000 1.320 69 G CA -1.188 43.818 45.100 -0.156 0.000 0.800 69 G HN 0.071 nan 8.290 nan 0.000 0.481 70 P HA 0.457 nan 4.420 nan 0.000 0.269 70 P C -0.331 176.510 177.300 -0.765 0.000 1.215 70 P CA -0.116 62.494 63.100 -0.816 0.000 0.780 70 P CB 0.805 31.754 31.700 -1.252 0.000 0.898 71 I N -1.582 118.684 120.570 -0.506 0.000 2.892 71 I HA 0.639 4.809 4.170 -0.000 0.000 0.306 71 I C -1.090 175.080 176.117 0.087 0.000 1.078 71 I CA -1.146 60.078 61.300 -0.127 0.000 1.032 71 I CB 2.068 39.948 38.000 -0.200 0.000 1.229 71 I HN 0.079 nan 8.210 nan 0.000 0.435 72 I N 3.309 124.063 120.570 0.306 0.000 2.433 72 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 72 I C -0.306 175.867 176.117 0.094 0.000 1.001 72 I CA -0.420 61.051 61.300 0.287 0.000 1.119 72 I CB 2.199 40.421 38.000 0.370 0.000 1.289 72 I HN 0.786 nan 8.210 nan 0.000 0.438 73 S N 7.007 122.769 115.700 0.104 0.000 2.451 73 S HA 0.822 5.292 4.470 -0.000 0.000 0.301 73 S C -0.647 174.115 174.600 0.270 0.000 1.116 73 S CA -0.672 57.538 58.200 0.016 0.000 1.093 73 S CB 1.309 64.441 63.200 -0.114 0.000 1.017 73 S HN 0.432 nan 8.310 nan 0.000 0.482 74 I N 2.010 122.673 120.570 0.155 0.000 2.619 74 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 74 I C -1.025 174.996 176.117 -0.160 0.000 1.100 74 I CA -1.179 60.077 61.300 -0.074 0.000 1.043 74 I CB 2.370 40.134 38.000 -0.394 0.000 1.239 74 I HN 0.385 nan 8.210 nan 0.000 0.420 75 V N 5.955 125.647 119.914 -0.369 0.000 2.383 75 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 75 V C -0.744 175.163 176.094 -0.311 0.000 1.036 75 V CA -0.394 61.730 62.300 -0.292 0.000 0.889 75 V CB 0.701 32.288 31.823 -0.394 0.000 0.985 75 V HN 0.444 nan 8.190 nan 0.000 0.459 76 Y N 2.756 123.030 120.300 -0.045 0.000 2.420 76 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 76 Y C 0.345 176.249 175.900 0.007 0.000 1.094 76 Y CA -0.511 57.580 58.100 -0.015 0.000 1.126 76 Y CB 1.902 40.331 38.460 -0.051 0.000 1.217 76 Y HN 0.637 nan 8.280 nan 0.000 0.462 77 E N 1.690 122.054 120.200 0.274 0.000 2.248 77 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 77 E C -0.738 176.073 176.600 0.353 0.000 0.877 77 E CA -0.596 55.936 56.400 0.221 0.000 0.759 77 E CB 1.785 31.560 29.700 0.125 0.000 1.182 77 E HN 0.863 nan 8.360 nan 0.000 0.418 78 G N 1.457 110.477 108.800 0.367 0.000 2.321 78 G HA2 0.142 4.101 3.960 -0.000 0.000 0.296 78 G HA3 0.142 4.101 3.960 -0.000 0.000 0.296 78 G C -1.130 173.961 174.900 0.317 0.000 1.287 78 G CA -0.739 44.577 45.100 0.361 0.000 0.846 78 G HN 0.386 nan 8.290 nan 0.000 0.508 79 T N 1.190 115.869 114.554 0.209 0.000 2.779 79 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 79 T C 0.462 175.301 174.700 0.233 0.000 0.938 79 T CA 1.498 63.689 62.100 0.152 0.000 1.119 79 T CB 0.880 69.777 68.868 0.048 0.000 0.891 79 T HN 1.052 nan 8.240 nan 0.000 0.526 80 D N 1.974 122.466 120.400 0.153 0.000 2.772 80 D HA -0.242 4.398 4.640 -0.000 0.000 0.233 80 D C 1.180 177.549 176.300 0.116 0.000 1.143 80 D CA 0.800 54.871 54.000 0.118 0.000 0.700 80 D CB -1.070 39.791 40.800 0.101 0.000 1.076 80 D HN 0.666 nan 8.370 nan 0.000 0.430 81 A N -0.247 122.637 122.820 0.107 0.000 1.940 81 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 81 A C 2.436 179.877 177.584 -0.237 0.000 1.176 81 A CA 1.533 53.482 52.037 -0.146 0.000 0.631 81 A CB -0.409 18.543 19.000 -0.081 0.000 0.814 81 A HN 0.550 nan 8.150 nan 0.000 0.446 82 I N -0.968 119.548 120.570 -0.091 0.000 2.090 82 I HA -0.243 3.927 4.170 -0.000 0.000 0.236 82 I C 2.883 178.948 176.117 -0.087 0.000 1.064 82 I CA 1.737 62.991 61.300 -0.077 0.000 1.324 82 I CB -0.434 37.552 38.000 -0.023 0.000 1.044 82 I HN 0.418 nan 8.210 nan 0.000 0.399 83 S N 0.513 116.186 115.700 -0.045 0.000 2.368 83 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 83 S C 2.111 176.687 174.600 -0.040 0.000 1.030 83 S CA 1.323 59.505 58.200 -0.029 0.000 0.999 83 S CB -0.109 63.092 63.200 0.001 0.000 0.844 83 S HN 0.222 nan 8.310 nan 0.000 0.459 84 K N 0.753 121.130 120.400 -0.038 0.000 2.057 84 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 84 K C 2.058 178.593 176.600 -0.108 0.000 1.050 84 K CA 1.136 57.423 56.287 -0.001 0.000 0.935 84 K CB -0.549 32.073 32.500 0.204 0.000 0.715 84 K HN 0.491 nan 8.250 nan 0.000 0.439 85 I N 0.660 121.054 120.570 -0.294 0.000 2.439 85 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 85 I C 2.646 178.666 176.117 -0.162 0.000 1.139 85 I CA 0.672 61.789 61.300 -0.306 0.000 1.438 85 I CB -0.130 37.593 38.000 -0.462 0.000 1.085 85 I HN 0.091 nan 8.210 nan 0.000 0.427 86 R N 1.066 121.490 120.500 -0.125 0.000 2.083 86 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 86 R C 2.398 178.667 176.300 -0.052 0.000 1.137 86 R CA 1.610 57.662 56.100 -0.081 0.000 0.951 86 R CB -0.411 29.854 30.300 -0.059 0.000 0.851 86 R HN 0.365 nan 8.270 nan 0.000 0.434 87 R N 0.065 120.541 120.500 -0.040 0.000 2.091 87 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 87 R C 2.336 178.624 176.300 -0.019 0.000 1.136 87 R CA 1.128 57.217 56.100 -0.018 0.000 0.959 87 R CB -0.403 29.896 30.300 -0.003 0.000 0.856 87 R HN 0.067 nan 8.270 nan 0.000 0.437 88 L N 1.283 122.488 121.223 -0.031 0.000 2.017 88 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 88 L C 2.624 179.475 176.870 -0.032 0.000 1.073 88 L CA 1.744 56.567 54.840 -0.029 0.000 0.745 88 L CB -0.722 41.311 42.059 -0.043 0.000 0.894 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 Q N -0.479 119.293 119.800 -0.046 0.000 2.062 89 Q HA -0.152 4.188 4.340 -0.000 0.000 0.209 89 Q C 1.358 177.349 176.000 -0.016 0.000 0.996 89 Q CA 1.673 57.456 55.803 -0.032 0.000 0.859 89 Q CB -0.374 28.337 28.738 -0.045 0.000 0.920 89 Q HN 0.612 nan 8.270 nan 0.000 0.415 90 G N 1.050 109.841 108.800 -0.015 0.000 2.566 90 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.280 90 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.280 90 G C -0.291 174.609 174.900 -0.000 0.000 1.225 90 G CA 0.426 45.522 45.100 -0.006 0.000 0.966 90 G HN 0.844 nan 8.290 nan 0.000 0.560 91 N N -2.094 116.606 118.700 0.000 0.000 2.825 91 N HA 0.575 5.315 4.740 -0.000 0.000 0.253 91 N C 0.662 176.170 175.510 -0.003 0.000 1.426 91 N CA -0.452 52.599 53.050 0.001 0.000 0.851 91 N CB 0.471 38.960 38.487 0.003 0.000 1.470 91 N HN 0.455 nan 8.380 nan 0.000 0.517 92 I N 0.136 120.701 120.570 -0.007 0.000 3.083 92 I HA -0.016 4.154 4.170 -0.000 0.000 0.273 92 I C 1.050 177.161 176.117 -0.009 0.000 1.297 92 I CA 0.743 62.037 61.300 -0.011 0.000 1.452 92 I CB -1.290 36.699 38.000 -0.018 0.000 1.078 92 I HN 0.547 nan 8.210 nan 0.000 0.484 93 L N -0.141 121.079 121.223 -0.006 0.000 2.513 93 L HA 0.073 4.413 4.340 -0.000 0.000 0.222 93 L C 0.517 177.385 176.870 -0.003 0.000 1.096 93 L CA 0.525 55.362 54.840 -0.005 0.000 0.857 93 L CB -0.140 41.917 42.059 -0.003 0.000 1.026 93 L HN 0.028 nan 8.230 nan 0.000 0.469 94 T N 1.214 115.766 114.554 -0.003 0.000 2.929 94 T HA 0.335 4.685 4.350 -0.000 0.000 0.331 94 T C -2.427 172.272 174.700 -0.002 0.000 1.120 94 T CA -1.385 60.714 62.100 -0.002 0.000 0.973 94 T CB 0.872 69.739 68.868 -0.001 0.000 1.036 94 T HN -0.194 nan 8.240 nan 0.000 0.502 95 P HA 0.302 nan 4.420 nan 0.000 0.269 95 P C 1.209 178.508 177.300 -0.002 0.000 1.217 95 P CA 0.734 63.832 63.100 -0.003 0.000 0.783 95 P CB 0.399 32.097 31.700 -0.003 0.000 0.898 96 G N -0.093 108.705 108.800 -0.003 0.000 2.234 96 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 96 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 96 G C 0.349 175.248 174.900 -0.003 0.000 0.997 96 G CA 0.374 45.473 45.100 -0.003 0.000 0.623 96 G HN 0.874 nan 8.290 nan 0.000 0.514 97 T N -1.389 113.163 114.554 -0.004 0.000 2.936 97 T HA 0.750 5.100 4.350 -0.000 0.000 0.282 97 T C 1.680 176.376 174.700 -0.006 0.000 1.003 97 T CA -0.175 61.922 62.100 -0.005 0.000 1.005 97 T CB 1.754 70.619 68.868 -0.005 0.000 1.097 97 T HN 0.201 nan 8.240 nan 0.000 0.532 98 I N 0.387 120.952 120.570 -0.008 0.000 2.127 98 I HA -0.145 4.025 4.170 -0.000 0.000 0.241 98 I C 3.130 179.246 176.117 -0.002 0.000 1.075 98 I CA 1.364 62.660 61.300 -0.007 0.000 1.334 98 I CB -0.326 37.669 38.000 -0.008 0.000 1.040 98 I HN 0.661 nan 8.210 nan 0.000 0.405 99 R N 0.488 120.987 120.500 -0.000 0.000 2.092 99 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 99 R C 2.404 178.702 176.300 -0.003 0.000 1.119 99 R CA 1.334 57.435 56.100 0.001 0.000 0.970 99 R CB -0.616 29.687 30.300 0.004 0.000 0.864 99 R HN 0.472 nan 8.270 nan 0.000 0.440 100 G N 0.810 109.607 108.800 -0.004 0.000 2.408 100 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 100 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 100 G C 0.808 175.705 174.900 -0.005 0.000 1.150 100 G CA 0.776 45.873 45.100 -0.005 0.000 0.776 100 G HN 0.207 nan 8.290 nan 0.000 0.542 101 D N -0.024 120.373 120.400 -0.005 0.000 2.213 101 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 101 D C 2.279 178.577 176.300 -0.005 0.000 0.961 101 D CA 0.572 54.569 54.000 -0.005 0.000 0.853 101 D CB 0.216 41.013 40.800 -0.005 0.000 0.967 101 D HN 0.353 nan 8.370 nan 0.000 0.496 102 L N -0.935 120.286 121.223 -0.004 0.000 2.878 102 L HA 0.427 4.767 4.340 -0.000 0.000 0.253 102 L C 0.556 177.425 176.870 -0.002 0.000 1.135 102 L CA -0.192 54.646 54.840 -0.002 0.000 0.943 102 L CB 0.725 42.783 42.059 -0.001 0.000 1.307 102 L HN -0.169 nan 8.230 nan 0.000 0.545 103 A N 0.026 122.844 122.820 -0.004 0.000 2.384 103 A HA 0.679 4.998 4.320 -0.000 0.000 0.312 103 A C -0.393 177.180 177.584 -0.018 0.000 1.113 103 A CA -0.266 51.765 52.037 -0.009 0.000 0.779 103 A CB 1.336 20.333 19.000 -0.005 0.000 1.307 103 A HN 0.059 nan 8.150 nan 0.000 0.436 104 N N -0.153 118.529 118.700 -0.029 0.000 2.381 104 N HA 0.212 4.952 4.740 -0.000 0.000 0.257 104 N C -1.565 173.915 175.510 -0.050 0.000 1.409 104 N CA 0.010 53.040 53.050 -0.033 0.000 0.836 104 N CB 0.523 38.994 38.487 -0.027 0.000 1.384 104 N HN 0.725 nan 8.380 nan 0.000 0.490 105 D N -1.118 119.243 120.400 -0.065 0.000 2.753 105 D HA 0.253 4.893 4.640 -0.000 0.000 0.224 105 D C 0.973 177.208 176.300 -0.109 0.000 1.213 105 D CA -0.618 53.325 54.000 -0.096 0.000 0.833 105 D CB 1.238 41.959 40.800 -0.132 0.000 1.607 105 D HN -0.006 nan 8.370 nan 0.000 0.463 106 I N 0.788 121.282 120.570 -0.125 0.000 2.761 106 I HA 0.239 4.409 4.170 -0.000 0.000 0.261 106 I C 1.960 177.952 176.117 -0.207 0.000 1.198 106 I CA 0.636 61.848 61.300 -0.145 0.000 1.482 106 I CB -0.271 37.644 38.000 -0.141 0.000 1.100 106 I HN 0.323 nan 8.210 nan 0.000 0.445 107 R N 1.484 121.835 120.500 -0.248 0.000 2.084 107 R HA 0.209 4.549 4.340 -0.000 0.000 0.209 107 R C 0.548 176.603 176.300 -0.408 0.000 1.173 107 R CA 0.244 56.145 56.100 -0.331 0.000 1.053 107 R CB 0.160 30.229 30.300 -0.386 0.000 0.948 107 R HN 0.356 nan 8.270 nan 0.000 0.460 108 E N 2.426 122.317 120.200 -0.515 0.000 1.814 108 E HA 0.015 4.365 4.350 -0.000 0.000 0.264 108 E C -0.813 175.716 176.600 -0.120 0.000 1.179 108 E CA -0.131 55.971 56.400 -0.497 0.000 0.972 108 E CB 0.395 29.778 29.700 -0.529 0.000 1.077 108 E HN 0.418 nan 8.360 nan 0.000 0.417 109 N N 3.536 122.244 118.700 0.013 0.000 2.365 109 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 109 N C 0.625 176.191 175.510 0.093 0.000 1.287 109 N CA -0.351 52.721 53.050 0.037 0.000 0.882 109 N CB 0.037 38.530 38.487 0.010 0.000 1.250 109 N HN 0.442 nan 8.380 nan 0.000 0.507 110 L N -1.754 119.557 121.223 0.148 0.000 4.252 110 L HA -0.284 4.056 4.340 -0.000 0.000 0.370 110 L C 0.077 177.017 176.870 0.116 0.000 0.743 110 L CA 1.813 56.728 54.840 0.125 0.000 2.767 110 L CB -1.058 41.040 42.059 0.065 0.000 0.809 110 L HN 0.469 nan 8.230 nan 0.000 0.696 111 I N -1.073 119.567 120.570 0.116 0.000 2.656 111 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 111 I C -0.585 175.625 176.117 0.154 0.000 1.144 111 I CA -0.670 60.695 61.300 0.108 0.000 1.038 111 I CB 1.880 39.914 38.000 0.058 0.000 1.244 111 I HN 0.164 nan 8.210 nan 0.000 0.420 112 H N 6.669 125.784 119.070 0.074 0.000 2.459 112 H HA 0.827 5.383 4.556 -0.000 0.000 0.332 112 H C -1.204 174.178 175.328 0.089 0.000 1.094 112 H CA -0.257 55.854 56.048 0.104 0.000 1.224 112 H CB 1.684 31.520 29.762 0.122 0.000 1.449 112 H HN 0.697 nan 8.280 nan 0.000 0.484 113 A N 3.821 126.308 122.820 -0.554 0.000 2.343 113 A HA 0.453 4.773 4.320 -0.000 0.000 0.316 113 A C -0.390 176.854 177.584 -0.568 0.000 1.104 113 A CA -0.827 50.955 52.037 -0.426 0.000 0.768 113 A CB 1.009 19.895 19.000 -0.190 0.000 1.213 113 A HN 0.801 nan 8.150 nan 0.000 0.456 114 S N 1.450 117.006 115.700 -0.240 0.000 2.573 114 S HA 0.061 4.531 4.470 -0.000 0.000 0.297 114 S C 0.704 175.277 174.600 -0.044 0.000 1.280 114 S CA 0.743 58.925 58.200 -0.030 0.000 1.061 114 S CB 0.401 63.646 63.200 0.074 0.000 0.812 114 S HN 0.808 nan 8.310 nan 0.000 0.500 115 D N 0.030 120.436 120.400 0.011 0.000 2.349 115 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 115 D C 0.481 176.793 176.300 0.020 0.000 1.063 115 D CA 0.026 54.035 54.000 0.014 0.000 0.847 115 D CB 0.006 40.834 40.800 0.047 0.000 0.933 115 D HN 0.436 nan 8.370 nan 0.000 0.513 116 S N -1.685 114.030 115.700 0.026 0.000 2.587 116 S HA 0.255 4.725 4.470 -0.000 0.000 0.269 116 S C 0.423 175.040 174.600 0.028 0.000 1.154 116 S CA -0.844 57.371 58.200 0.025 0.000 0.824 116 S CB 1.380 64.596 63.200 0.027 0.000 1.118 116 S HN -0.128 nan 8.310 nan 0.000 0.462 117 E N 0.727 120.942 120.200 0.025 0.000 2.085 117 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 117 E C 0.800 177.419 176.600 0.031 0.000 0.994 117 E CA 1.815 58.231 56.400 0.028 0.000 0.801 117 E CB -0.193 29.521 29.700 0.024 0.000 0.743 117 E HN 0.618 nan 8.360 nan 0.000 0.453 118 D N 0.433 120.849 120.400 0.026 0.000 2.078 118 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 118 D C 2.183 178.500 176.300 0.028 0.000 0.990 118 D CA 1.068 55.082 54.000 0.023 0.000 0.827 118 D CB -0.351 40.458 40.800 0.016 0.000 0.975 118 D HN -0.012 nan 8.370 nan 0.000 0.451 119 S N 1.278 116.997 115.700 0.032 0.000 2.368 119 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 119 S C 2.200 176.838 174.600 0.063 0.000 1.044 119 S CA 1.636 59.860 58.200 0.040 0.000 1.062 119 S CB -0.494 62.743 63.200 0.061 0.000 0.931 119 S HN 0.411 nan 8.310 nan 0.000 0.440 120 A N 1.169 124.032 122.820 0.072 0.000 1.865 120 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 120 A C 2.417 180.058 177.584 0.096 0.000 1.191 120 A CA 1.908 54.001 52.037 0.093 0.000 0.623 120 A CB -1.157 17.884 19.000 0.067 0.000 0.826 120 A HN 0.338 nan 8.150 nan 0.000 0.444 121 V N 0.505 120.459 119.914 0.068 0.000 2.255 121 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 121 V C 2.440 178.575 176.094 0.068 0.000 1.051 121 V CA 2.519 64.857 62.300 0.063 0.000 1.018 121 V CB -0.843 31.006 31.823 0.042 0.000 0.641 121 V HN 0.645 nan 8.190 nan 0.000 0.445 122 D N 0.012 120.440 120.400 0.046 0.000 2.137 122 D HA -0.228 4.412 4.640 -0.000 0.000 0.189 122 D C 2.214 178.540 176.300 0.044 0.000 0.998 122 D CA 2.166 56.180 54.000 0.023 0.000 0.839 122 D CB -0.145 40.653 40.800 -0.004 0.000 0.962 122 D HN 0.606 nan 8.370 nan 0.000 0.446 123 E N -0.454 119.795 120.200 0.081 0.000 2.106 123 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 123 E C 2.456 179.274 176.600 0.364 0.000 0.984 123 E CA 0.359 56.872 56.400 0.189 0.000 0.806 123 E CB -0.002 29.831 29.700 0.221 0.000 0.750 123 E HN 0.387 nan 8.360 nan 0.000 0.458 124 I N 1.146 121.898 120.570 0.303 0.000 2.208 124 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 124 I C 2.239 178.551 176.117 0.325 0.000 1.097 124 I CA 1.033 62.553 61.300 0.366 0.000 1.363 124 I CB -0.252 37.885 38.000 0.228 0.000 1.051 124 I HN 0.041 nan 8.210 nan 0.000 0.413 125 S N 1.030 116.838 115.700 0.179 0.000 2.356 125 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 125 S C 2.003 176.629 174.600 0.042 0.000 1.032 125 S CA 1.342 59.606 58.200 0.106 0.000 1.005 125 S CB -0.504 62.724 63.200 0.048 0.000 0.867 125 S HN 0.336 nan 8.310 nan 0.000 0.449 126 I N -0.157 120.392 120.570 -0.035 0.000 2.118 126 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 126 I C 2.245 178.143 176.117 -0.365 0.000 1.070 126 I CA 1.670 62.802 61.300 -0.280 0.000 1.327 126 I CB -0.313 37.416 38.000 -0.452 0.000 1.034 126 I HN 0.351 nan 8.210 nan 0.000 0.405 127 W N -0.815 120.494 121.300 0.014 0.000 2.640 127 W HA 0.093 4.753 4.660 -0.000 0.000 0.268 127 W C 0.595 176.876 176.519 -0.396 0.000 1.263 127 W CA -0.110 57.149 57.345 -0.144 0.000 1.344 127 W CB 0.128 29.522 29.460 -0.109 0.000 1.093 127 W HN -0.125 nan 8.180 nan 0.000 0.603 128 F N 0.087 120.221 119.950 0.306 0.000 2.584 128 F HA 0.318 4.845 4.527 -0.000 0.000 0.328 128 F C -1.875 173.998 175.800 0.120 0.000 1.407 128 F CA -2.195 55.928 58.000 0.205 0.000 1.145 128 F CB 0.498 39.605 39.000 0.178 0.000 1.440 128 F HN -0.276 nan 8.300 nan 0.000 0.580 129 P HA -0.127 nan 4.420 nan 0.000 0.219 129 P C 0.067 177.434 177.300 0.111 0.000 1.146 129 P CA 1.259 64.425 63.100 0.110 0.000 0.808 129 P CB 0.255 31.987 31.700 0.053 0.000 0.779 130 E N 0.000 120.279 120.200 0.132 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.463 56.400 0.105 0.000 0.976 130 E CB 0.000 29.761 29.700 0.101 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440