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 1z9n_1_C DATA FIRST_RESID 23 DATA SEQUENCE EKIVVPVQQL DPQNGNKDVG TVEITESAYG LVFTPKLHDL AHGLHGFHIH DATA SEQUENCE EKPScEPKEK DGKLVAGLGA GGHWDPKQTQ KHGYPWSDDA HMGDLPALFV DATA SEQUENCE MHDGSATTPV LAPRLKKLAE VKGHSLMIHA GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.588 176.600 -0.021 0.000 1.382 23 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 23 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 24 K N 3.359 123.745 120.400 -0.023 0.000 2.533 24 K HA 0.602 4.922 4.320 -0.001 0.000 0.272 24 K C -1.115 175.464 176.600 -0.037 0.000 0.985 24 K CA -0.930 55.336 56.287 -0.034 0.000 0.876 24 K CB 1.456 33.940 32.500 -0.026 0.000 1.452 24 K HN 0.330 nan 8.250 nan 0.000 0.439 25 I N 2.071 122.610 120.570 -0.052 0.000 2.339 25 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 25 I C -0.683 175.416 176.117 -0.030 0.000 0.994 25 I CA -1.347 59.927 61.300 -0.043 0.000 1.191 25 I CB 1.963 39.928 38.000 -0.058 0.000 1.343 25 I HN 0.304 nan 8.210 nan 0.000 0.458 26 V N 7.578 127.484 119.914 -0.013 0.000 2.348 26 V HA 0.211 4.331 4.120 -0.001 0.000 0.270 26 V C 0.162 176.261 176.094 0.009 0.000 1.037 26 V CA -0.578 61.724 62.300 0.003 0.000 0.872 26 V CB 1.376 33.203 31.823 0.006 0.000 1.002 26 V HN 0.389 nan 8.190 nan 0.000 0.464 27 V N 8.749 128.679 119.914 0.026 0.000 2.364 27 V HA 0.338 4.457 4.120 -0.001 0.000 0.272 27 V C -1.998 174.116 176.094 0.033 0.000 1.036 27 V CA -1.754 60.566 62.300 0.032 0.000 0.880 27 V CB 1.615 33.476 31.823 0.063 0.000 0.991 27 V HN 0.721 nan 8.190 nan 0.000 0.460 28 P HA 0.322 nan 4.420 nan 0.000 0.281 28 P C -0.864 176.438 177.300 0.004 0.000 1.252 28 P CA -0.124 62.983 63.100 0.012 0.000 0.778 28 P CB 1.640 33.342 31.700 0.004 0.000 0.895 29 V N 4.371 124.282 119.914 -0.005 0.000 2.604 29 V HA 0.370 4.490 4.120 -0.001 0.000 0.305 29 V C 0.190 176.252 176.094 -0.052 0.000 1.043 29 V CA -0.547 61.738 62.300 -0.024 0.000 0.888 29 V CB 1.827 33.638 31.823 -0.021 0.000 0.995 29 V HN 0.501 nan 8.190 nan 0.000 0.429 30 Q N 2.173 121.937 119.800 -0.061 0.000 2.365 30 Q HA 0.450 4.790 4.340 -0.001 0.000 0.269 30 Q C -0.820 175.125 176.000 -0.092 0.000 1.061 30 Q CA -0.656 55.104 55.803 -0.072 0.000 0.816 30 Q CB 2.987 31.692 28.738 -0.054 0.000 1.325 30 Q HN 0.744 nan 8.270 nan 0.000 0.446 31 Q N 2.485 122.225 119.800 -0.101 0.000 2.304 31 Q HA 0.246 4.586 4.340 -0.001 0.000 0.260 31 Q C -1.184 174.767 176.000 -0.080 0.000 0.965 31 Q CA -0.089 55.653 55.803 -0.103 0.000 0.898 31 Q CB 0.549 29.225 28.738 -0.103 0.000 1.196 31 Q HN 0.524 nan 8.270 nan 0.000 0.402 32 L N 3.988 125.160 121.223 -0.084 0.000 2.275 32 L HA 0.388 4.728 4.340 -0.001 0.000 0.288 32 L C -0.406 176.431 176.870 -0.055 0.000 1.046 32 L CA -0.405 54.393 54.840 -0.070 0.000 0.805 32 L CB 1.109 43.120 42.059 -0.081 0.000 1.193 32 L HN 0.632 nan 8.230 nan 0.000 0.426 33 D N 4.931 125.305 120.400 -0.042 0.000 2.323 33 D HA 0.249 4.889 4.640 -0.001 0.000 0.242 33 D C -2.143 174.142 176.300 -0.026 0.000 1.347 33 D CA -1.458 52.523 54.000 -0.032 0.000 0.988 33 D CB 2.189 42.973 40.800 -0.027 0.000 1.314 33 D HN 0.108 nan 8.370 nan 0.000 0.564 34 P HA -0.054 nan 4.420 nan 0.000 0.226 34 P C 1.099 178.390 177.300 -0.015 0.000 1.153 34 P CA 0.863 63.950 63.100 -0.020 0.000 0.777 34 P CB 0.573 32.261 31.700 -0.020 0.000 0.794 35 Q N -1.228 118.563 119.800 -0.014 0.000 2.226 35 Q HA 0.112 4.452 4.340 -0.001 0.000 0.199 35 Q C 1.327 177.321 176.000 -0.009 0.000 0.945 35 Q CA 0.999 56.796 55.803 -0.010 0.000 0.861 35 Q CB -0.443 28.290 28.738 -0.009 0.000 0.953 35 Q HN 0.384 nan 8.270 nan 0.000 0.490 36 N N -0.222 118.472 118.700 -0.011 0.000 2.250 36 N HA 0.199 4.938 4.740 -0.001 0.000 0.190 36 N C 0.162 175.666 175.510 -0.010 0.000 1.116 36 N CA 0.912 53.957 53.050 -0.009 0.000 0.881 36 N CB 1.800 40.283 38.487 -0.008 0.000 1.006 36 N HN 0.205 nan 8.380 nan 0.000 0.491 37 G N 1.477 110.269 108.800 -0.014 0.000 2.906 37 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 37 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 37 G C -0.966 173.922 174.900 -0.020 0.000 1.170 37 G CA -0.937 44.154 45.100 -0.015 0.000 0.775 37 G HN 0.046 nan 8.290 nan 0.000 0.630 38 N N 0.658 119.344 118.700 -0.023 0.000 2.415 38 N HA 0.436 5.176 4.740 -0.001 0.000 0.248 38 N C 0.320 175.813 175.510 -0.027 0.000 1.271 38 N CA 0.251 53.283 53.050 -0.031 0.000 0.913 38 N CB 0.595 39.061 38.487 -0.035 0.000 1.129 38 N HN 0.637 nan 8.380 nan 0.000 0.444 39 K N 0.618 120.996 120.400 -0.037 0.000 2.378 39 K HA 0.285 4.605 4.320 -0.001 0.000 0.252 39 K C -1.312 175.259 176.600 -0.048 0.000 0.931 39 K CA -0.801 55.466 56.287 -0.032 0.000 0.794 39 K CB 1.667 34.147 32.500 -0.033 0.000 1.181 39 K HN 0.401 nan 8.250 nan 0.000 0.425 40 D N 2.287 122.672 120.400 -0.025 0.000 2.348 40 D HA 0.040 4.680 4.640 -0.001 0.000 0.253 40 D C 0.753 176.988 176.300 -0.108 0.000 1.161 40 D CA 0.064 54.047 54.000 -0.029 0.000 0.876 40 D CB 1.450 42.266 40.800 0.027 0.000 1.160 40 D HN 0.330 nan 8.370 nan 0.000 0.459 41 V N -0.351 119.435 119.914 -0.214 0.000 3.252 41 V HA 0.585 4.705 4.120 -0.001 0.000 0.320 41 V C 0.777 176.617 176.094 -0.423 0.000 1.459 41 V CA 0.406 62.374 62.300 -0.552 0.000 1.095 41 V CB 0.020 31.613 31.823 -0.384 0.000 0.997 41 V HN 0.762 nan 8.190 nan 0.000 0.469 42 G N 1.110 109.859 108.800 -0.085 0.000 2.378 42 G HA2 0.225 4.185 3.960 -0.001 0.000 0.198 42 G HA3 0.225 4.185 3.960 -0.001 0.000 0.198 42 G C -0.163 174.757 174.900 0.033 0.000 1.223 42 G CA 0.329 45.469 45.100 0.067 0.000 1.088 42 G HN 1.606 nan 8.290 nan 0.000 0.530 43 T N -3.181 111.403 114.554 0.050 0.000 2.883 43 T HA 0.763 5.113 4.350 -0.001 0.000 0.296 43 T C -0.957 173.785 174.700 0.070 0.000 1.117 43 T CA -0.195 61.935 62.100 0.050 0.000 1.006 43 T CB 2.137 71.034 68.868 0.049 0.000 1.191 43 T HN 1.566 nan 8.240 nan 0.000 0.508 44 V N 1.289 121.260 119.914 0.094 0.000 2.540 44 V HA 0.472 4.591 4.120 -0.001 0.000 0.302 44 V C -0.348 175.807 176.094 0.102 0.000 1.035 44 V CA -0.813 61.574 62.300 0.144 0.000 0.873 44 V CB 1.630 33.612 31.823 0.267 0.000 0.992 44 V HN 0.962 nan 8.190 nan 0.000 0.428 45 E N 4.647 124.895 120.200 0.080 0.000 2.197 45 E HA 0.560 4.909 4.350 -0.001 0.000 0.281 45 E C -1.064 175.508 176.600 -0.047 0.000 0.995 45 E CA -0.439 55.973 56.400 0.020 0.000 0.808 45 E CB 2.160 31.873 29.700 0.021 0.000 1.093 45 E HN 0.530 nan 8.360 nan 0.000 0.394 46 I N 2.573 123.061 120.570 -0.136 0.000 2.377 46 I HA 0.280 4.450 4.170 -0.001 0.000 0.293 46 I C 0.192 176.191 176.117 -0.197 0.000 0.987 46 I CA -0.471 60.636 61.300 -0.322 0.000 1.185 46 I CB 1.538 39.258 38.000 -0.467 0.000 1.341 46 I HN 0.492 nan 8.210 nan 0.000 0.455 47 T N 0.933 115.378 114.554 -0.181 0.000 2.901 47 T HA 0.506 4.856 4.350 -0.001 0.000 0.293 47 T C -0.641 174.016 174.700 -0.072 0.000 1.084 47 T CA -1.069 60.977 62.100 -0.089 0.000 1.008 47 T CB 1.856 70.701 68.868 -0.037 0.000 1.170 47 T HN 0.463 nan 8.240 nan 0.000 0.509 48 E N 1.051 121.230 120.200 -0.035 0.000 2.249 48 E HA 0.541 4.890 4.350 -0.001 0.000 0.280 48 E C -0.025 176.581 176.600 0.009 0.000 1.016 48 E CA -0.694 55.700 56.400 -0.011 0.000 0.830 48 E CB 1.295 30.989 29.700 -0.011 0.000 1.081 48 E HN 0.775 nan 8.360 nan 0.000 0.395 49 S N 0.934 116.652 115.700 0.031 0.000 2.726 49 S HA 0.560 5.029 4.470 -0.001 0.000 0.308 49 S C 0.704 175.289 174.600 -0.024 0.000 1.115 49 S CA -0.382 57.846 58.200 0.046 0.000 0.965 49 S CB 1.626 64.905 63.200 0.131 0.000 1.145 49 S HN 0.501 nan 8.310 nan 0.000 0.532 50 A N -0.315 122.437 122.820 -0.113 0.000 2.216 50 A HA 0.173 4.493 4.320 -0.001 0.000 0.214 50 A C 0.556 177.720 177.584 -0.699 0.000 1.160 50 A CA 0.755 52.543 52.037 -0.416 0.000 0.725 50 A CB -0.911 17.749 19.000 -0.567 0.000 0.784 50 A HN 0.834 nan 8.150 nan 0.000 0.472 51 Y N -1.458 118.871 120.300 0.048 0.000 2.675 51 Y HA 0.460 5.010 4.550 -0.001 0.000 0.248 51 Y C 1.117 177.063 175.900 0.078 0.000 1.161 51 Y CA 0.089 58.223 58.100 0.057 0.000 1.203 51 Y CB 0.557 39.049 38.460 0.053 0.000 1.262 51 Y HN 0.440 nan 8.280 nan 0.000 0.544 52 G N 0.115 109.001 108.800 0.142 0.000 2.353 52 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.615 52 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.615 52 G C -1.382 173.601 174.900 0.138 0.000 1.280 52 G CA -1.296 43.889 45.100 0.142 0.000 1.000 52 G HN 0.015 nan 8.290 nan 0.000 0.516 53 L N 0.033 121.347 121.223 0.153 0.000 2.416 53 L HA 0.480 4.820 4.340 -0.001 0.000 0.272 53 L C 0.507 177.463 176.870 0.143 0.000 1.161 53 L CA -0.677 54.214 54.840 0.085 0.000 0.845 53 L CB 1.052 43.136 42.059 0.043 0.000 1.119 53 L HN 0.385 nan 8.230 nan 0.000 0.464 54 V N 3.657 123.580 119.914 0.015 0.000 2.398 54 V HA 0.335 4.455 4.120 -0.001 0.000 0.286 54 V C -0.415 175.659 176.094 -0.034 0.000 1.026 54 V CA -0.383 61.985 62.300 0.113 0.000 0.868 54 V CB 1.444 33.329 31.823 0.103 0.000 0.982 54 V HN 0.342 nan 8.190 nan 0.000 0.443 55 F N 2.195 122.238 119.950 0.155 0.000 2.332 55 F HA 0.454 4.981 4.527 -0.001 0.000 0.368 55 F C 0.762 176.681 175.800 0.198 0.000 1.110 55 F CA -0.431 57.683 58.000 0.191 0.000 1.087 55 F CB 1.552 40.713 39.000 0.268 0.000 1.235 55 F HN 0.324 nan 8.300 nan 0.000 0.470 56 T N 5.773 120.469 114.554 0.236 0.000 2.853 56 T HA 0.309 4.659 4.350 -0.001 0.000 0.317 56 T C -2.589 172.207 174.700 0.160 0.000 1.059 56 T CA -1.568 60.638 62.100 0.177 0.000 0.954 56 T CB 0.824 69.757 68.868 0.108 0.000 0.994 56 T HN 0.156 nan 8.240 nan 0.000 0.479 57 P HA 0.348 nan 4.420 nan 0.000 0.278 57 P C -0.696 176.649 177.300 0.075 0.000 1.238 57 P CA -0.690 62.467 63.100 0.096 0.000 0.794 57 P CB 0.964 32.675 31.700 0.019 0.000 0.955 58 K N 2.545 122.985 120.400 0.068 0.000 3.029 58 K HA 0.388 4.708 4.320 -0.001 0.000 0.169 58 K C -0.533 176.115 176.600 0.081 0.000 1.090 58 K CA -0.202 56.128 56.287 0.072 0.000 0.883 58 K CB 0.356 32.898 32.500 0.070 0.000 1.080 58 K HN 0.387 nan 8.250 nan 0.000 0.613 59 L N 0.984 122.240 121.223 0.056 0.000 2.330 59 L HA 0.585 4.925 4.340 -0.001 0.000 0.271 59 L C -0.158 176.753 176.870 0.068 0.000 1.013 59 L CA -1.174 53.674 54.840 0.014 0.000 0.816 59 L CB 1.263 43.283 42.059 -0.065 0.000 1.287 59 L HN 0.457 nan 8.230 nan 0.000 0.435 60 H N -2.399 116.665 119.070 -0.009 0.000 2.980 60 H HA 0.408 4.964 4.556 -0.001 0.000 0.367 60 H C -1.027 174.295 175.328 -0.009 0.000 1.206 60 H CA -1.040 55.006 56.048 -0.002 0.000 1.126 60 H CB 1.390 31.154 29.762 0.003 0.000 1.838 60 H HN 0.608 nan 8.280 nan 0.000 0.552 61 D N 0.449 120.899 120.400 0.082 0.000 2.772 61 D HA -0.177 4.463 4.640 -0.001 0.000 0.233 61 D C -0.533 175.742 176.300 -0.042 0.000 1.143 61 D CA 0.847 54.871 54.000 0.040 0.000 0.700 61 D CB -0.767 40.097 40.800 0.106 0.000 1.076 61 D HN 0.453 nan 8.370 nan 0.000 0.430 62 L N -0.120 121.070 121.223 -0.056 0.000 2.375 62 L HA 0.587 4.926 4.340 -0.001 0.000 0.268 62 L C 1.107 177.966 176.870 -0.018 0.000 1.058 62 L CA -0.840 53.947 54.840 -0.088 0.000 0.803 62 L CB 1.088 43.045 42.059 -0.169 0.000 1.212 62 L HN 0.034 nan 8.230 nan 0.000 0.451 63 A N 1.020 123.817 122.820 -0.039 0.000 2.520 63 A HA 0.152 4.471 4.320 -0.001 0.000 0.245 63 A C 0.095 177.763 177.584 0.139 0.000 1.072 63 A CA -0.369 51.698 52.037 0.050 0.000 0.761 63 A CB -0.322 18.688 19.000 0.016 0.000 1.004 63 A HN 0.754 nan 8.150 nan 0.000 0.499 64 H N 1.120 120.225 119.070 0.058 0.000 2.852 64 H HA 0.535 5.091 4.556 -0.001 0.000 0.362 64 H C 0.393 175.737 175.328 0.027 0.000 1.122 64 H CA 0.212 56.257 56.048 -0.005 0.000 1.419 64 H CB 0.425 30.024 29.762 -0.272 0.000 1.401 64 H HN 1.407 nan 8.280 nan 0.000 0.609 65 G N 1.128 109.907 108.800 -0.035 0.000 2.359 65 G HA2 0.103 4.063 3.960 -0.001 0.000 0.314 65 G HA3 0.103 4.063 3.960 -0.001 0.000 0.314 65 G C -1.542 173.205 174.900 -0.254 0.000 1.364 65 G CA -0.599 44.330 45.100 -0.285 0.000 0.978 65 G HN 0.842 nan 8.290 nan 0.000 0.615 66 L N 1.516 122.570 121.223 -0.281 0.000 2.283 66 L HA 0.614 4.954 4.340 -0.001 0.000 0.287 66 L C -0.334 176.272 176.870 -0.439 0.000 1.073 66 L CA -0.811 53.853 54.840 -0.294 0.000 0.822 66 L CB 0.113 42.092 42.059 -0.133 0.000 1.186 66 L HN 0.617 nan 8.230 nan 0.000 0.436 67 H N 3.813 122.751 119.070 -0.220 0.000 2.495 67 H HA 0.301 4.857 4.556 -0.001 0.000 0.348 67 H C 0.135 175.373 175.328 -0.149 0.000 1.113 67 H CA -0.335 55.620 56.048 -0.154 0.000 1.195 67 H CB 1.931 31.601 29.762 -0.152 0.000 1.521 67 H HN 0.834 nan 8.280 nan 0.000 0.509 68 G N 1.687 110.496 108.800 0.015 0.000 2.414 68 G HA2 0.129 4.089 3.960 -0.001 0.000 0.236 68 G HA3 0.129 4.089 3.960 -0.001 0.000 0.236 68 G C -0.968 173.850 174.900 -0.137 0.000 1.293 68 G CA 0.211 45.251 45.100 -0.100 0.000 0.869 68 G HN 0.365 nan 8.290 nan 0.000 0.556 69 F N 2.597 122.166 119.950 -0.636 0.000 2.671 69 F HA 0.488 5.015 4.527 -0.001 0.000 0.332 69 F C -0.596 174.893 175.800 -0.519 0.000 1.189 69 F CA -1.227 56.497 58.000 -0.461 0.000 0.988 69 F CB 1.137 39.993 39.000 -0.240 0.000 1.258 69 F HN 0.665 nan 8.300 nan 0.000 0.471 70 H N 4.699 123.724 119.070 -0.075 0.000 3.012 70 H HA 0.591 5.147 4.556 -0.001 0.000 0.367 70 H C -0.881 174.371 175.328 -0.127 0.000 1.211 70 H CA -1.080 54.852 56.048 -0.192 0.000 1.139 70 H CB 2.125 31.684 29.762 -0.338 0.000 1.838 70 H HN 0.378 nan 8.280 nan 0.000 0.550 71 I N 2.760 123.336 120.570 0.010 0.000 2.371 71 I HA 0.135 4.304 4.170 -0.001 0.000 0.290 71 I C 0.231 176.446 176.117 0.163 0.000 1.028 71 I CA -0.047 61.301 61.300 0.079 0.000 1.345 71 I CB 0.325 38.377 38.000 0.087 0.000 1.407 71 I HN 0.476 nan 8.210 nan 0.000 0.501 72 H N 3.709 122.798 119.070 0.031 0.000 2.544 72 H HA 0.117 4.673 4.556 -0.001 0.000 0.342 72 H C 0.493 175.880 175.328 0.099 0.000 1.185 72 H CA -0.609 55.487 56.048 0.081 0.000 1.264 72 H CB 2.171 31.977 29.762 0.074 0.000 1.607 72 H HN 0.558 nan 8.280 nan 0.000 0.550 73 E N 1.660 122.002 120.200 0.237 0.000 2.047 73 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 73 E C -0.337 176.428 176.600 0.276 0.000 0.987 73 E CA 1.369 57.926 56.400 0.263 0.000 0.799 73 E CB 0.193 30.020 29.700 0.211 0.000 0.752 73 E HN 0.390 nan 8.360 nan 0.000 0.449 74 K N 1.169 121.670 120.400 0.167 0.000 2.118 74 K HA 0.235 4.555 4.320 -0.001 0.000 0.267 74 K C -2.253 174.365 176.600 0.030 0.000 0.991 74 K CA -1.851 54.484 56.287 0.080 0.000 0.916 74 K CB 1.192 33.727 32.500 0.059 0.000 1.041 74 K HN 0.052 nan 8.250 nan 0.000 0.455 75 P HA 0.014 nan 4.420 nan 0.000 0.226 75 P C -0.977 176.301 177.300 -0.037 0.000 1.783 75 P CA 0.136 63.200 63.100 -0.061 0.000 0.980 75 P CB 0.131 31.766 31.700 -0.109 0.000 1.967 76 S N 0.232 115.920 115.700 -0.020 0.000 2.533 76 S HA 0.354 4.824 4.470 -0.001 0.000 0.271 76 S C -0.016 174.566 174.600 -0.031 0.000 1.143 76 S CA -0.424 57.763 58.200 -0.023 0.000 0.891 76 S CB 0.772 63.963 63.200 -0.014 0.000 1.105 76 S HN 0.213 nan 8.310 nan 0.000 0.468 77 c N 3.147 121.724 118.600 -0.039 0.000 2.994 77 c HA 0.431 5.001 4.570 -0.001 0.000 0.284 77 c C 0.326 174.386 174.090 -0.050 0.000 1.404 77 c CA -0.503 55.793 56.329 -0.056 0.000 1.775 77 c CB -1.302 41.172 42.510 -0.060 0.000 2.458 77 c HN 0.711 nan 8.230 nan 0.000 0.593 78 E N 3.261 123.440 120.200 -0.036 0.000 2.373 78 E HA 0.238 4.588 4.350 -0.001 0.000 0.263 78 E C -2.175 174.407 176.600 -0.029 0.000 1.073 78 E CA -1.822 54.560 56.400 -0.029 0.000 0.894 78 E CB 0.289 29.976 29.700 -0.021 0.000 1.008 78 E HN 0.266 nan 8.360 nan 0.000 0.420 79 P HA 0.194 nan 4.420 nan 0.000 0.276 79 P C -0.629 176.663 177.300 -0.014 0.000 1.252 79 P CA -0.321 62.765 63.100 -0.023 0.000 0.802 79 P CB 1.143 32.830 31.700 -0.022 0.000 1.035 80 K N 0.325 120.719 120.400 -0.009 0.000 2.498 80 K HA 0.224 4.544 4.320 -0.001 0.000 0.254 80 K C -0.824 175.774 176.600 -0.003 0.000 0.933 80 K CA -0.621 55.664 56.287 -0.004 0.000 0.806 80 K CB 2.135 34.636 32.500 0.001 0.000 1.301 80 K HN 0.410 nan 8.250 nan 0.000 0.432 81 E N 3.224 123.422 120.200 -0.002 0.000 2.316 81 E HA 0.053 4.402 4.350 -0.001 0.000 0.275 81 E C -1.246 175.353 176.600 -0.000 0.000 1.029 81 E CA -0.046 56.353 56.400 -0.002 0.000 0.871 81 E CB 0.890 30.588 29.700 -0.002 0.000 1.022 81 E HN 0.354 nan 8.360 nan 0.000 0.418 82 K N 4.460 124.860 120.400 -0.000 0.000 2.545 82 K HA 0.117 4.437 4.320 -0.001 0.000 0.252 82 K C -1.187 175.413 176.600 -0.001 0.000 0.948 82 K CA -0.524 55.763 56.287 0.001 0.000 0.827 82 K CB 0.831 33.333 32.500 0.002 0.000 1.128 82 K HN 0.496 nan 8.250 nan 0.000 0.429 83 D N 3.584 123.984 120.400 -0.001 0.000 2.708 83 D HA -0.198 4.442 4.640 -0.001 0.000 0.236 83 D C 0.682 176.981 176.300 -0.002 0.000 1.146 83 D CA 1.950 55.949 54.000 -0.002 0.000 0.662 83 D CB -1.177 39.622 40.800 -0.002 0.000 1.059 83 D HN 1.112 nan 8.370 nan 0.000 0.428 84 G N -0.886 107.913 108.800 -0.002 0.000 2.179 84 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.260 84 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.260 84 G C 0.255 175.153 174.900 -0.002 0.000 0.977 84 G CA 0.665 45.764 45.100 -0.002 0.000 0.641 84 G HN 0.497 nan 8.290 nan 0.000 0.533 85 K N -0.318 120.081 120.400 -0.002 0.000 2.182 85 K HA 0.619 4.939 4.320 -0.001 0.000 0.262 85 K C -0.553 176.045 176.600 -0.003 0.000 0.957 85 K CA -1.076 55.209 56.287 -0.003 0.000 0.842 85 K CB 2.061 34.560 32.500 -0.002 0.000 1.099 85 K HN 0.060 nan 8.250 nan 0.000 0.438 86 L N 4.459 125.680 121.223 -0.005 0.000 2.312 86 L HA 0.180 4.519 4.340 -0.001 0.000 0.287 86 L C -1.054 175.811 176.870 -0.009 0.000 1.091 86 L CA -0.236 54.599 54.840 -0.007 0.000 0.846 86 L CB 0.752 42.806 42.059 -0.008 0.000 1.219 86 L HN 0.297 nan 8.230 nan 0.000 0.439 87 V N 5.772 125.681 119.914 -0.008 0.000 2.383 87 V HA 0.520 4.640 4.120 -0.001 0.000 0.275 87 V C 0.849 176.933 176.094 -0.017 0.000 1.036 87 V CA -0.683 61.612 62.300 -0.008 0.000 0.889 87 V CB 0.921 32.744 31.823 -0.001 0.000 0.985 87 V HN 0.934 nan 8.190 nan 0.000 0.459 88 A N 4.265 127.070 122.820 -0.025 0.000 2.567 88 A HA 0.458 4.777 4.320 -0.001 0.000 0.240 88 A C 1.607 179.157 177.584 -0.057 0.000 1.053 88 A CA 0.717 52.729 52.037 -0.042 0.000 0.755 88 A CB -0.559 18.412 19.000 -0.049 0.000 0.978 88 A HN 2.195 nan 8.150 nan 0.000 0.507 89 G N 1.099 109.859 108.800 -0.067 0.000 2.189 89 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.267 89 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.267 89 G C 0.722 175.583 174.900 -0.065 0.000 0.975 89 G CA 0.736 45.781 45.100 -0.093 0.000 0.644 89 G HN 1.539 nan 8.290 nan 0.000 0.537 90 L N 1.433 122.639 121.223 -0.028 0.000 2.376 90 L HA 0.374 4.714 4.340 -0.001 0.000 0.219 90 L C 2.532 179.411 176.870 0.014 0.000 1.133 90 L CA 2.504 57.347 54.840 0.004 0.000 0.816 90 L CB -0.677 41.388 42.059 0.010 0.000 0.933 90 L HN 0.278 nan 8.230 nan 0.000 0.449 91 G N -0.945 107.854 108.800 -0.002 0.000 2.498 91 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 91 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 91 G C 1.516 176.427 174.900 0.018 0.000 1.119 91 G CA 0.561 45.664 45.100 0.005 0.000 0.766 91 G HN 0.563 nan 8.290 nan 0.000 0.552 92 A N -0.180 122.648 122.820 0.014 0.000 2.168 92 A HA 0.467 4.787 4.320 -0.001 0.000 0.215 92 A C 1.817 179.484 177.584 0.138 0.000 1.152 92 A CA 1.456 53.522 52.037 0.047 0.000 0.716 92 A CB -0.627 18.355 19.000 -0.030 0.000 0.794 92 A HN 1.732 nan 8.150 nan 0.000 0.465 93 G N -1.992 106.887 108.800 0.131 0.000 2.645 93 G HA2 0.192 4.152 3.960 -0.001 0.000 0.239 93 G HA3 0.192 4.152 3.960 -0.001 0.000 0.239 93 G C 0.521 175.578 174.900 0.262 0.000 1.331 93 G CA -0.221 44.969 45.100 0.150 0.000 0.890 93 G HN 1.411 nan 8.290 nan 0.000 0.572 94 G N -2.026 106.854 108.800 0.134 0.000 2.543 94 G HA2 0.583 4.543 3.960 -0.001 0.000 0.290 94 G HA3 0.583 4.543 3.960 -0.001 0.000 0.290 94 G C 0.109 174.917 174.900 -0.153 0.000 1.310 94 G CA -0.068 45.045 45.100 0.021 0.000 1.025 94 G HN 0.885 nan 8.290 nan 0.000 0.502 95 H N -1.207 117.496 119.070 -0.612 0.000 3.001 95 H HA -0.023 4.532 4.556 -0.001 0.000 0.334 95 H C -0.403 174.706 175.328 -0.365 0.000 1.034 95 H CA -0.474 55.158 56.048 -0.693 0.000 1.420 95 H CB 0.938 30.202 29.762 -0.830 0.000 1.405 95 H HN 0.479 nan 8.280 nan 0.000 0.593 96 W N 4.725 125.867 121.300 -0.264 0.000 2.489 96 W HA 0.002 4.662 4.660 -0.001 0.000 0.327 96 W C -0.368 176.048 176.519 -0.172 0.000 1.436 96 W CA -0.370 56.843 57.345 -0.220 0.000 1.315 96 W CB 0.032 29.314 29.460 -0.296 0.000 1.373 96 W HN 0.540 nan 8.180 nan 0.000 0.557 97 D N 8.258 128.447 120.400 -0.352 0.000 2.849 97 D HA 0.206 4.846 4.640 -0.001 0.000 0.314 97 D C -1.343 174.768 176.300 -0.316 0.000 1.210 97 D CA -1.390 52.414 54.000 -0.328 0.000 0.756 97 D CB 0.811 41.521 40.800 -0.150 0.000 1.222 97 D HN 0.157 nan 8.370 nan 0.000 0.521 98 P HA -0.112 nan 4.420 nan 0.000 0.220 98 P C 0.718 177.917 177.300 -0.168 0.000 1.148 98 P CA 0.716 63.657 63.100 -0.266 0.000 0.803 98 P CB 0.411 31.924 31.700 -0.312 0.000 0.782 99 K N -0.460 119.819 120.400 -0.201 0.000 2.404 99 K HA 0.091 4.411 4.320 -0.001 0.000 0.194 99 K C 0.277 176.828 176.600 -0.082 0.000 1.023 99 K CA -0.080 56.135 56.287 -0.121 0.000 1.094 99 K CB -0.019 32.403 32.500 -0.129 0.000 0.841 99 K HN 0.087 nan 8.250 nan 0.000 0.523 100 Q N 0.374 120.128 119.800 -0.076 0.000 2.452 100 Q HA -0.183 4.157 4.340 -0.001 0.000 0.318 100 Q C 0.775 176.757 176.000 -0.030 0.000 1.386 100 Q CA 0.825 56.604 55.803 -0.040 0.000 0.872 100 Q CB -1.985 26.735 28.738 -0.030 0.000 1.151 100 Q HN 0.533 nan 8.270 nan 0.000 0.417 101 T N -3.696 110.841 114.554 -0.028 0.000 2.985 101 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 101 T C 0.819 175.496 174.700 -0.037 0.000 1.076 101 T CA 0.832 62.904 62.100 -0.048 0.000 1.135 101 T CB 0.128 68.939 68.868 -0.095 0.000 0.890 101 T HN 0.529 nan 8.240 nan 0.000 0.480 102 Q N 0.415 120.229 119.800 0.025 0.000 2.481 102 Q HA -0.158 4.181 4.340 -0.001 0.000 0.272 102 Q C -0.859 175.128 176.000 -0.022 0.000 1.157 102 Q CA 0.750 56.583 55.803 0.049 0.000 0.935 102 Q CB -1.432 27.310 28.738 0.006 0.000 1.338 102 Q HN 0.651 nan 8.270 nan 0.000 0.494 103 K N 0.011 120.284 120.400 -0.212 0.000 2.501 103 K HA 0.397 4.716 4.320 -0.001 0.000 0.252 103 K C -1.127 174.964 176.600 -0.849 0.000 0.934 103 K CA -0.908 55.169 56.287 -0.350 0.000 0.797 103 K CB 1.620 33.986 32.500 -0.224 0.000 1.270 103 K HN 0.099 nan 8.250 nan 0.000 0.431 104 H N 0.520 119.160 119.070 -0.717 0.000 2.580 104 H HA 0.548 5.103 4.556 -0.001 0.000 0.322 104 H C -0.076 175.012 175.328 -0.401 0.000 1.082 104 H CA 0.695 56.358 56.048 -0.641 0.000 1.383 104 H CB 1.089 30.649 29.762 -0.335 0.000 1.450 104 H HN 0.775 nan 8.280 nan 0.000 0.505 105 G N 2.860 111.137 108.800 -0.872 0.000 2.753 105 G HA2 0.173 4.132 3.960 -0.001 0.000 0.303 105 G HA3 0.173 4.132 3.960 -0.001 0.000 0.303 105 G C -1.506 172.990 174.900 -0.674 0.000 1.242 105 G CA -0.839 43.869 45.100 -0.654 0.000 0.810 105 G HN 0.519 nan 8.290 nan 0.000 0.515 106 Y N 0.653 120.635 120.300 -0.530 0.000 2.326 106 Y HA 0.287 4.837 4.550 -0.000 0.000 0.333 106 Y C -1.156 174.188 175.900 -0.927 0.000 1.240 106 Y CA -1.099 56.395 58.100 -1.009 0.000 1.365 106 Y CB 1.543 39.134 38.460 -1.449 0.000 1.289 106 Y HN 0.219 nan 8.280 nan 0.000 0.548 107 P HA -0.153 nan 4.420 nan 0.000 0.222 107 P C 0.140 177.351 177.300 -0.149 0.000 1.147 107 P CA 1.452 64.347 63.100 -0.343 0.000 0.790 107 P CB -0.048 31.558 31.700 -0.156 0.000 0.780 108 W N -2.134 119.178 121.300 0.020 0.000 3.239 108 W HA 0.485 5.145 4.660 -0.000 0.000 0.368 108 W C 0.082 176.605 176.519 0.006 0.000 1.154 108 W CA -0.511 56.838 57.345 0.007 0.000 1.860 108 W CB -0.839 28.609 29.460 -0.020 0.000 1.094 108 W HN -0.231 nan 8.180 nan 0.000 0.643 109 S N 1.372 117.020 115.700 -0.086 0.000 2.442 109 S HA 0.146 4.615 4.470 -0.001 0.000 0.297 109 S C 0.902 175.475 174.600 -0.045 0.000 1.131 109 S CA -0.473 57.714 58.200 -0.022 0.000 1.092 109 S CB 0.883 64.041 63.200 -0.070 0.000 0.998 109 S HN 0.140 nan 8.310 nan 0.000 0.478 110 D N 2.894 123.288 120.400 -0.011 0.000 2.371 110 D HA -0.036 4.604 4.640 -0.001 0.000 0.221 110 D C 0.364 176.625 176.300 -0.064 0.000 0.986 110 D CA 0.616 54.596 54.000 -0.033 0.000 0.899 110 D CB 0.177 40.970 40.800 -0.011 0.000 0.902 110 D HN 0.602 nan 8.370 nan 0.000 0.530 111 D N 0.261 120.617 120.400 -0.074 0.000 2.340 111 D HA 0.096 4.736 4.640 -0.001 0.000 0.220 111 D C 0.564 176.760 176.300 -0.173 0.000 1.039 111 D CA 0.106 54.046 54.000 -0.101 0.000 0.866 111 D CB 0.498 41.251 40.800 -0.078 0.000 0.913 111 D HN 0.049 nan 8.370 nan 0.000 0.523 112 A N -0.116 122.583 122.820 -0.202 0.000 2.295 112 A HA 0.359 4.679 4.320 -0.001 0.000 0.318 112 A C -0.410 177.034 177.584 -0.233 0.000 1.134 112 A CA -0.492 51.361 52.037 -0.308 0.000 0.827 112 A CB 0.187 18.993 19.000 -0.322 0.000 1.136 112 A HN 0.188 nan 8.150 nan 0.000 0.493 113 H N 0.882 119.851 119.070 -0.169 0.000 3.115 113 H HA -0.043 4.512 4.556 -0.001 0.000 0.324 113 H C 1.060 176.255 175.328 -0.222 0.000 1.007 113 H CA 0.425 56.370 56.048 -0.171 0.000 1.385 113 H CB 0.243 29.966 29.762 -0.066 0.000 1.351 113 H HN 0.738 nan 8.280 nan 0.000 0.592 114 M N 2.970 122.427 119.600 -0.238 0.000 2.267 114 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 114 M C 2.163 178.372 176.300 -0.151 0.000 1.063 114 M CA 1.745 56.831 55.300 -0.356 0.000 1.090 114 M CB -0.173 31.910 32.600 -0.861 0.000 1.392 114 M HN 0.777 nan 8.290 nan 0.000 0.422 115 G N -0.994 107.795 108.800 -0.018 0.000 2.848 115 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.208 115 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.208 115 G C -0.223 174.714 174.900 0.061 0.000 1.152 115 G CA -0.125 45.083 45.100 0.180 0.000 0.789 115 G HN 0.339 nan 8.290 nan 0.000 0.531 116 D N 0.932 121.358 120.400 0.043 0.000 2.339 116 D HA 0.342 4.982 4.640 -0.001 0.000 0.256 116 D C 0.466 176.770 176.300 0.007 0.000 1.214 116 D CA 0.277 54.313 54.000 0.060 0.000 0.877 116 D CB 1.467 42.221 40.800 -0.077 0.000 1.111 116 D HN 0.095 nan 8.370 nan 0.000 0.478 117 L N 3.321 124.559 121.223 0.024 0.000 2.313 117 L HA 0.496 4.836 4.340 -0.001 0.000 0.268 117 L C -2.143 174.814 176.870 0.144 0.000 1.010 117 L CA -2.275 52.523 54.840 -0.068 0.000 0.814 117 L CB 1.212 43.016 42.059 -0.425 0.000 1.304 117 L HN 0.050 nan 8.230 nan 0.000 0.441 118 P HA 0.069 nan 4.420 nan 0.000 0.271 118 P C -0.805 176.642 177.300 0.245 0.000 1.233 118 P CA -0.257 62.989 63.100 0.242 0.000 0.789 118 P CB 0.463 32.312 31.700 0.247 0.000 0.951 119 A N 1.633 124.532 122.820 0.131 0.000 2.313 119 A HA 0.373 4.693 4.320 -0.001 0.000 0.261 119 A C -0.431 176.978 177.584 -0.292 0.000 1.090 119 A CA -0.205 51.786 52.037 -0.077 0.000 0.807 119 A CB -0.367 18.501 19.000 -0.220 0.000 1.055 119 A HN 0.571 nan 8.150 nan 0.000 0.492 120 L N 1.161 122.151 121.223 -0.388 0.000 2.264 120 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 120 L C -1.192 175.449 176.870 -0.382 0.000 1.044 120 L CA -0.032 54.506 54.840 -0.503 0.000 0.807 120 L CB 0.180 41.787 42.059 -0.753 0.000 1.192 120 L HN 0.516 nan 8.230 nan 0.000 0.425 121 F N 5.011 124.937 119.950 -0.039 0.000 2.424 121 F HA 0.408 4.934 4.527 -0.001 0.000 0.356 121 F C 0.106 175.917 175.800 0.018 0.000 1.110 121 F CA -0.496 57.510 58.000 0.011 0.000 1.161 121 F CB 1.163 40.176 39.000 0.022 0.000 1.115 121 F HN 0.103 nan 8.300 nan 0.000 0.507 122 V N 5.716 125.772 119.914 0.237 0.000 2.357 122 V HA 0.251 4.371 4.120 -0.001 0.000 0.284 122 V C 0.246 176.432 176.094 0.153 0.000 1.018 122 V CA -0.837 61.562 62.300 0.164 0.000 0.841 122 V CB 1.030 32.941 31.823 0.147 0.000 0.991 122 V HN 0.612 nan 8.190 nan 0.000 0.437 123 M N 3.020 122.694 119.600 0.122 0.000 2.157 123 M HA 0.314 4.794 4.480 -0.001 0.000 0.304 123 M C 1.588 177.937 176.300 0.081 0.000 1.171 123 M CA 0.162 55.523 55.300 0.100 0.000 1.157 123 M CB -0.248 32.412 32.600 0.101 0.000 1.403 123 M HN 0.514 nan 8.290 nan 0.000 0.473 124 H N 0.462 119.563 119.070 0.050 0.000 2.457 124 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 124 H C 0.837 176.155 175.328 -0.016 0.000 1.092 124 H CA 1.881 57.894 56.048 -0.059 0.000 1.309 124 H CB -0.070 29.598 29.762 -0.157 0.000 1.382 124 H HN 0.681 nan 8.280 nan 0.000 0.535 125 D N -0.579 119.894 120.400 0.122 0.000 2.378 125 D HA 0.001 4.641 4.640 -0.001 0.000 0.227 125 D C 1.610 177.960 176.300 0.083 0.000 1.012 125 D CA 0.857 54.907 54.000 0.084 0.000 0.905 125 D CB -0.302 40.538 40.800 0.067 0.000 0.895 125 D HN 0.448 nan 8.370 nan 0.000 0.532 126 G N -0.073 108.782 108.800 0.092 0.000 2.175 126 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 126 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 126 G C 0.315 175.256 174.900 0.069 0.000 0.982 126 G CA 0.389 45.538 45.100 0.082 0.000 0.641 126 G HN 0.868 nan 8.290 nan 0.000 0.527 127 S N -0.261 115.486 115.700 0.079 0.000 2.562 127 S HA 0.826 5.296 4.470 -0.001 0.000 0.275 127 S C 0.044 174.681 174.600 0.063 0.000 1.281 127 S CA 0.472 58.717 58.200 0.076 0.000 1.045 127 S CB 2.235 65.481 63.200 0.078 0.000 0.962 127 S HN 1.914 nan 8.310 nan 0.000 0.503 128 A N 2.100 124.946 122.820 0.043 0.000 2.332 128 A HA 0.694 5.014 4.320 -0.001 0.000 0.300 128 A C 0.514 178.125 177.584 0.046 0.000 1.153 128 A CA -0.403 51.655 52.037 0.035 0.000 0.764 128 A CB 0.978 19.958 19.000 -0.033 0.000 1.174 128 A HN 1.323 nan 8.150 nan 0.000 0.467 129 T N -1.876 112.720 114.554 0.070 0.000 3.262 129 T HA 0.213 4.562 4.350 -0.001 0.000 0.300 129 T C 0.112 174.867 174.700 0.092 0.000 0.959 129 T CA 0.171 62.316 62.100 0.073 0.000 0.936 129 T CB -0.110 68.796 68.868 0.064 0.000 1.169 129 T HN 0.400 nan 8.240 nan 0.000 0.532 130 T N 5.067 119.693 114.554 0.120 0.000 2.762 130 T HA 0.503 4.852 4.350 -0.001 0.000 0.303 130 T C -2.680 172.129 174.700 0.181 0.000 0.977 130 T CA -1.020 61.173 62.100 0.155 0.000 0.961 130 T CB 1.184 70.193 68.868 0.235 0.000 0.944 130 T HN 0.160 nan 8.240 nan 0.000 0.481 131 P HA 0.389 nan 4.420 nan 0.000 0.274 131 P C -0.741 176.708 177.300 0.248 0.000 1.237 131 P CA -0.582 62.644 63.100 0.209 0.000 0.793 131 P CB 0.677 32.479 31.700 0.170 0.000 0.977 132 V N -0.397 119.705 119.914 0.314 0.000 3.007 132 V HA 0.677 4.797 4.120 -0.001 0.000 0.311 132 V C -1.104 175.202 176.094 0.353 0.000 1.120 132 V CA -1.174 61.317 62.300 0.319 0.000 0.980 132 V CB 1.927 33.947 31.823 0.328 0.000 1.033 132 V HN 0.313 nan 8.190 nan 0.000 0.429 133 L N 3.118 124.521 121.223 0.300 0.000 2.317 133 L HA 0.926 5.266 4.340 -0.001 0.000 0.281 133 L C 0.312 177.358 176.870 0.295 0.000 1.024 133 L CA -0.209 54.811 54.840 0.301 0.000 0.810 133 L CB 1.489 43.691 42.059 0.238 0.000 1.240 133 L HN 1.142 nan 8.230 nan 0.000 0.427 134 A N 6.835 129.851 122.820 0.327 0.000 2.511 134 A HA 0.570 4.889 4.320 -0.001 0.000 0.340 134 A C -1.926 175.800 177.584 0.237 0.000 1.396 134 A CA -1.171 51.022 52.037 0.259 0.000 0.887 134 A CB -0.058 19.125 19.000 0.306 0.000 1.145 134 A HN 0.694 nan 8.150 nan 0.000 0.497 135 P HA -0.136 nan 4.420 nan 0.000 0.225 135 P C 0.937 178.333 177.300 0.162 0.000 1.148 135 P CA 0.933 64.156 63.100 0.204 0.000 0.779 135 P CB 0.246 32.078 31.700 0.220 0.000 0.780 136 R N -0.897 119.687 120.500 0.140 0.000 2.300 136 R HA 0.228 4.568 4.340 -0.001 0.000 0.199 136 R C 0.789 177.153 176.300 0.106 0.000 0.920 136 R CA 0.037 56.194 56.100 0.096 0.000 1.046 136 R CB -0.069 30.262 30.300 0.051 0.000 0.984 136 R HN 0.252 nan 8.270 nan 0.000 0.493 137 L N 0.979 122.294 121.223 0.153 0.000 2.282 137 L HA 0.281 4.621 4.340 -0.001 0.000 0.288 137 L C 0.799 177.756 176.870 0.145 0.000 1.033 137 L CA -0.257 54.693 54.840 0.184 0.000 0.807 137 L CB 1.656 43.880 42.059 0.276 0.000 1.209 137 L HN -0.055 nan 8.230 nan 0.000 0.423 138 K N 1.411 121.881 120.400 0.118 0.000 2.367 138 K HA 0.242 4.562 4.320 -0.001 0.000 0.198 138 K C -0.055 176.579 176.600 0.058 0.000 1.132 138 K CA 0.140 56.473 56.287 0.077 0.000 0.941 138 K CB 0.683 33.219 32.500 0.059 0.000 1.052 138 K HN 0.376 nan 8.250 nan 0.000 0.507 139 K N 1.264 121.705 120.400 0.069 0.000 2.371 139 K HA 0.298 4.618 4.320 -0.001 0.000 0.251 139 K C 0.858 177.482 176.600 0.040 0.000 0.934 139 K CA -0.328 55.986 56.287 0.045 0.000 0.798 139 K CB 2.343 34.871 32.500 0.046 0.000 1.204 139 K HN -0.080 nan 8.250 nan 0.000 0.427 140 L N 1.151 122.379 121.223 0.007 0.000 2.079 140 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 140 L C 2.203 179.073 176.870 -0.001 0.000 1.081 140 L CA 1.792 56.623 54.840 -0.014 0.000 0.752 140 L CB -0.490 41.550 42.059 -0.032 0.000 0.896 140 L HN 0.793 nan 8.230 nan 0.000 0.433 141 A N 0.667 123.495 122.820 0.013 0.000 2.019 141 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 141 A C 2.197 179.804 177.584 0.037 0.000 1.164 141 A CA 1.625 53.670 52.037 0.014 0.000 0.644 141 A CB -0.494 18.517 19.000 0.019 0.000 0.805 141 A HN 0.671 nan 8.150 nan 0.000 0.449 142 E N 0.352 120.601 120.200 0.081 0.000 2.274 142 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 142 E C 1.417 178.057 176.600 0.068 0.000 0.996 142 E CA 1.501 57.993 56.400 0.154 0.000 0.840 142 E CB -0.457 29.397 29.700 0.257 0.000 0.772 142 E HN 0.595 nan 8.360 nan 0.000 0.491 143 V N -1.216 118.693 119.914 -0.009 0.000 3.650 143 V HA 0.179 4.298 4.120 -0.001 0.000 0.271 143 V C 0.708 176.757 176.094 -0.075 0.000 1.281 143 V CA -0.284 61.935 62.300 -0.135 0.000 1.120 143 V CB -0.508 31.293 31.823 -0.038 0.000 0.856 143 V HN -0.048 nan 8.190 nan 0.000 0.443 144 K N 1.618 121.971 120.400 -0.079 0.000 2.382 144 K HA 0.487 4.807 4.320 -0.001 0.000 0.275 144 K C 1.135 177.553 176.600 -0.305 0.000 1.009 144 K CA 0.683 56.889 56.287 -0.135 0.000 0.970 144 K CB 0.593 33.038 32.500 -0.092 0.000 0.934 144 K HN 0.580 nan 8.250 nan 0.000 0.479 145 G N 1.683 110.277 108.800 -0.344 0.000 2.132 145 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.234 145 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.234 145 G C -0.154 174.267 174.900 -0.798 0.000 0.989 145 G CA -0.239 44.551 45.100 -0.518 0.000 0.676 145 G HN 0.709 nan 8.290 nan 0.000 0.522 146 H N -0.437 118.502 119.070 -0.218 0.000 3.043 146 H HA 0.805 5.360 4.556 -0.001 0.000 0.302 146 H C 0.205 175.453 175.328 -0.133 0.000 1.506 146 H CA 0.130 56.037 56.048 -0.234 0.000 1.282 146 H CB 1.490 30.961 29.762 -0.485 0.000 1.914 146 H HN 0.566 nan 8.280 nan 0.000 0.625 147 S N 0.537 116.275 115.700 0.064 0.000 2.599 147 S HA 0.539 5.008 4.470 -0.001 0.000 0.294 147 S C -1.065 173.554 174.600 0.031 0.000 1.094 147 S CA -0.857 57.358 58.200 0.026 0.000 0.931 147 S CB 2.240 65.447 63.200 0.012 0.000 1.093 147 S HN 0.332 nan 8.310 nan 0.000 0.488 148 L N 1.958 123.184 121.223 0.006 0.000 2.319 148 L HA 0.780 5.120 4.340 -0.001 0.000 0.281 148 L C -0.999 175.860 176.870 -0.019 0.000 1.005 148 L CA -0.701 54.138 54.840 -0.003 0.000 0.828 148 L CB 1.456 43.548 42.059 0.055 0.000 1.227 148 L HN 0.941 nan 8.230 nan 0.000 0.415 149 M N 5.736 125.310 119.600 -0.043 0.000 2.383 149 M HA 0.625 5.104 4.480 -0.001 0.000 0.325 149 M C -1.438 174.839 176.300 -0.039 0.000 1.092 149 M CA -0.160 55.049 55.300 -0.152 0.000 0.961 149 M CB 1.570 33.934 32.600 -0.394 0.000 1.672 149 M HN 0.464 nan 8.290 nan 0.000 0.438 150 I N 4.511 125.004 120.570 -0.128 0.000 2.406 150 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 150 I C -0.393 175.589 176.117 -0.225 0.000 0.999 150 I CA -0.734 60.514 61.300 -0.087 0.000 1.124 150 I CB 1.349 39.263 38.000 -0.144 0.000 1.289 150 I HN 0.576 nan 8.210 nan 0.000 0.441 151 H N 3.739 122.784 119.070 -0.042 0.000 2.496 151 H HA 0.343 4.898 4.556 -0.001 0.000 0.342 151 H C 0.728 176.115 175.328 0.097 0.000 1.170 151 H CA -0.356 55.701 56.048 0.015 0.000 1.274 151 H CB 2.055 31.849 29.762 0.055 0.000 1.538 151 H HN 0.761 nan 8.280 nan 0.000 0.542 152 A N 2.758 125.695 122.820 0.194 0.000 1.933 152 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 152 A C 1.512 179.210 177.584 0.190 0.000 1.175 152 A CA 1.347 53.503 52.037 0.198 0.000 0.628 152 A CB -0.672 18.380 19.000 0.087 0.000 0.814 152 A HN 0.704 nan 8.150 nan 0.000 0.444 153 G N -1.878 106.995 108.800 0.121 0.000 2.543 153 G HA2 0.470 4.430 3.960 -0.001 0.000 0.290 153 G HA3 0.470 4.430 3.960 -0.001 0.000 0.290 153 G C 0.546 175.424 174.900 -0.037 0.000 1.310 153 G CA -0.050 45.053 45.100 0.006 0.000 1.025 153 G HN 0.599 nan 8.290 nan 0.000 0.502 154 G N -1.726 107.021 108.800 -0.089 0.000 2.630 154 G HA2 0.454 4.414 3.960 -0.001 0.000 0.223 154 G HA3 0.454 4.414 3.960 -0.001 0.000 0.223 154 G C -1.139 173.700 174.900 -0.101 0.000 1.434 154 G CA -0.031 45.001 45.100 -0.113 0.000 1.057 154 G HN 0.581 nan 8.290 nan 0.000 0.570 155 D N -0.876 119.452 120.400 -0.121 0.000 2.452 155 D HA 0.076 4.716 4.640 -0.001 0.000 0.226 155 D C 0.132 176.294 176.300 -0.231 0.000 1.366 155 D CA -0.627 53.252 54.000 -0.202 0.000 0.986 155 D CB 0.520 41.154 40.800 -0.276 0.000 1.420 155 D HN 0.262 nan 8.370 nan 0.000 0.583 156 N N 2.761 121.377 118.700 -0.140 0.000 2.322 156 N HA -0.060 4.680 4.740 -0.001 0.000 0.194 156 N C -0.050 175.395 175.510 -0.107 0.000 1.126 156 N CA 0.125 53.155 53.050 -0.034 0.000 0.845 156 N CB -0.366 38.131 38.487 0.017 0.000 0.976 156 N HN 0.496 nan 8.380 nan 0.000 0.475 157 H N -1.436 117.526 119.070 -0.180 0.000 2.791 157 H HA -0.157 4.399 4.556 -0.001 0.000 0.302 157 H C -0.681 174.325 175.328 -0.538 0.000 1.198 157 H CA 1.110 56.819 56.048 -0.565 0.000 1.145 157 H CB -1.843 27.172 29.762 -1.246 0.000 1.385 157 H HN 0.482 nan 8.280 nan 0.000 0.409 158 S N -1.012 114.625 115.700 -0.106 0.000 2.618 158 S HA 0.295 4.764 4.470 -0.001 0.000 0.277 158 S C 0.405 175.000 174.600 -0.008 0.000 1.138 158 S CA -0.690 57.478 58.200 -0.055 0.000 0.844 158 S CB 1.830 65.027 63.200 -0.006 0.000 1.127 158 S HN 0.169 nan 8.310 nan 0.000 0.474 159 D N 0.828 121.199 120.400 -0.049 0.000 2.339 159 D HA 0.178 4.818 4.640 -0.001 0.000 0.217 159 D C -0.323 175.698 176.300 -0.465 0.000 1.050 159 D CA 0.554 54.422 54.000 -0.219 0.000 0.856 159 D CB 0.056 40.715 40.800 -0.236 0.000 0.922 159 D HN 0.461 nan 8.370 nan 0.000 0.518 160 H N -0.273 118.770 119.070 -0.045 0.000 2.717 160 H HA 0.193 4.748 4.556 -0.001 0.000 0.366 160 H C -1.733 173.580 175.328 -0.025 0.000 1.132 160 H CA -1.393 54.635 56.048 -0.034 0.000 1.180 160 H CB 2.666 32.414 29.762 -0.024 0.000 1.678 160 H HN -0.177 nan 8.280 nan 0.000 0.537 161 P HA 0.128 nan 4.420 nan 0.000 0.249 161 P C -0.054 177.228 177.300 -0.030 0.000 1.229 161 P CA 0.260 63.400 63.100 0.066 0.000 0.788 161 P CB 0.733 32.462 31.700 0.049 0.000 1.072 162 A N 0.681 123.453 122.820 -0.081 0.000 2.365 162 A HA 0.694 5.014 4.320 -0.001 0.000 0.318 162 A C -2.886 174.583 177.584 -0.190 0.000 1.091 162 A CA -2.235 49.730 52.037 -0.121 0.000 0.763 162 A CB 0.749 19.694 19.000 -0.092 0.000 1.248 162 A HN -0.162 nan 8.150 nan 0.000 0.442 163 P HA 0.258 nan 4.420 nan 0.000 0.267 163 P C 0.070 177.191 177.300 -0.298 0.000 1.200 163 P CA 0.365 63.313 63.100 -0.253 0.000 0.772 163 P CB 0.172 31.747 31.700 -0.210 0.000 0.855 164 L N 1.028 122.015 121.223 -0.392 0.000 3.717 164 L HA -0.296 4.044 4.340 -0.001 0.000 0.414 164 L C 1.225 177.634 176.870 -0.768 0.000 1.228 164 L CA 0.658 55.051 54.840 -0.744 0.000 0.918 164 L CB -2.619 39.032 42.059 -0.680 0.000 1.865 164 L HN 0.870 nan 8.230 nan 0.000 0.922 165 G N -1.512 107.055 108.800 -0.388 0.000 2.168 165 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.263 165 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.263 165 G C 1.134 175.934 174.900 -0.167 0.000 0.977 165 G CA 0.638 45.621 45.100 -0.194 0.000 0.659 165 G HN 1.961 nan 8.290 nan 0.000 0.533 166 G N -1.385 107.305 108.800 -0.184 0.000 2.136 166 G HA2 0.108 4.068 3.960 -0.001 0.000 0.242 166 G HA3 0.108 4.068 3.960 -0.001 0.000 0.242 166 G C 1.911 176.742 174.900 -0.115 0.000 0.989 166 G CA 1.070 46.095 45.100 -0.126 0.000 0.682 166 G HN 1.914 nan 8.290 nan 0.000 0.522 167 G N 0.040 108.732 108.800 -0.179 0.000 2.442 167 G HA2 0.371 4.330 3.960 -0.001 0.000 0.219 167 G HA3 0.371 4.330 3.960 -0.001 0.000 0.219 167 G C 2.003 176.903 174.900 -0.001 0.000 1.141 167 G CA 1.809 46.800 45.100 -0.182 0.000 0.763 167 G HN 2.209 nan 8.290 nan 0.000 0.554 168 G N 0.303 109.097 108.800 -0.010 0.000 2.566 168 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.280 168 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.280 168 G C -2.023 173.008 174.900 0.218 0.000 1.225 168 G CA 0.046 45.190 45.100 0.073 0.000 0.966 168 G HN 0.574 nan 8.290 nan 0.000 0.560 169 P HA 0.320 nan 4.420 nan 0.000 0.269 169 P C -0.028 177.329 177.300 0.095 0.000 1.217 169 P CA 0.209 63.373 63.100 0.107 0.000 0.783 169 P CB 0.244 31.971 31.700 0.045 0.000 0.898 170 R N 1.803 122.276 120.500 -0.045 0.000 2.202 170 R HA 0.328 4.668 4.340 -0.001 0.000 0.334 170 R C 1.143 177.337 176.300 -0.178 0.000 1.036 170 R CA -0.198 55.753 56.100 -0.248 0.000 0.878 170 R CB 0.429 30.572 30.300 -0.261 0.000 1.067 170 R HN 0.572 nan 8.270 nan 0.000 0.457 171 M N 1.659 121.141 119.600 -0.196 0.000 2.556 171 M HA 0.250 4.730 4.480 -0.001 0.000 0.264 171 M C -0.170 176.032 176.300 -0.164 0.000 1.163 171 M CA 1.017 56.226 55.300 -0.151 0.000 1.186 171 M CB 0.752 33.254 32.600 -0.163 0.000 1.321 171 M HN 0.632 nan 8.290 nan 0.000 0.485 172 A N -0.929 121.776 122.820 -0.190 0.000 2.606 172 A HA 0.652 4.972 4.320 -0.001 0.000 0.293 172 A C -1.639 175.856 177.584 -0.148 0.000 1.082 172 A CA -0.711 51.231 52.037 -0.158 0.000 0.685 172 A CB 1.517 20.419 19.000 -0.163 0.000 1.284 172 A HN 0.438 nan 8.150 nan 0.000 0.408 173 c N -0.035 118.500 118.600 -0.108 0.000 3.284 173 c HA 0.877 5.447 4.570 -0.001 0.000 0.338 173 c C -0.100 173.959 174.090 -0.051 0.000 1.237 173 c CA 0.595 56.870 56.329 -0.091 0.000 1.276 173 c CB 1.063 43.497 42.510 -0.128 0.000 1.601 173 c HN 2.037 nan 8.230 nan 0.000 0.494 174 G N 2.429 111.213 108.800 -0.026 0.000 2.667 174 G HA2 0.624 4.583 3.960 -0.001 0.000 0.298 174 G HA3 0.624 4.583 3.960 -0.001 0.000 0.298 174 G C -1.521 173.373 174.900 -0.011 0.000 1.377 174 G CA -0.349 44.744 45.100 -0.012 0.000 0.964 174 G HN 0.947 nan 8.290 nan 0.000 0.493 175 V N 1.877 121.780 119.914 -0.018 0.000 2.498 175 V HA 0.285 4.405 4.120 -0.001 0.000 0.279 175 V C 0.297 176.377 176.094 -0.022 0.000 1.048 175 V CA -0.273 62.012 62.300 -0.025 0.000 0.967 175 V CB 1.132 32.934 31.823 -0.035 0.000 0.988 175 V HN 0.525 nan 8.190 nan 0.000 0.473 176 I N 7.060 127.613 120.570 -0.029 0.000 2.301 176 I HA 0.432 4.602 4.170 -0.001 0.000 0.292 176 I C 0.322 176.401 176.117 -0.064 0.000 1.046 176 I CA -0.032 61.249 61.300 -0.032 0.000 1.282 176 I CB 0.193 38.179 38.000 -0.023 0.000 1.409 176 I HN 0.749 nan 8.210 nan 0.000 0.484 177 K N 0.000 120.369 120.400 -0.052 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 177 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 177 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543