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 1v8p_1_K DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVLSSFKVL EDPPLDEVLR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 V N 0.868 120.796 119.914 0.023 0.000 2.347 3 V HA 0.445 4.565 4.120 -0.000 0.000 0.280 3 V C 0.605 176.731 176.094 0.054 0.000 1.021 3 V CA 0.068 62.392 62.300 0.039 0.000 0.847 3 V CB 1.061 32.898 31.823 0.022 0.000 0.990 3 V HN 0.644 nan 8.190 nan 0.000 0.444 4 E N 2.506 122.779 120.200 0.122 0.000 2.399 4 E HA 0.207 4.557 4.350 -0.000 0.000 0.206 4 E C -0.756 175.837 176.600 -0.011 0.000 0.812 4 E CA 0.093 56.537 56.400 0.074 0.000 1.138 4 E CB 0.690 30.487 29.700 0.161 0.000 1.140 4 E HN 0.639 nan 8.360 nan 0.000 0.536 5 Y N 0.647 120.946 120.300 -0.002 0.000 2.387 5 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 5 Y C -0.446 175.471 175.900 0.028 0.000 1.067 5 Y CA -1.322 56.784 58.100 0.010 0.000 1.114 5 Y CB 1.182 39.643 38.460 0.003 0.000 1.208 5 Y HN -0.056 nan 8.280 nan 0.000 0.458 6 L N 3.880 125.204 121.223 0.169 0.000 2.324 6 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 6 L C -1.218 175.747 176.870 0.157 0.000 1.012 6 L CA -0.740 54.191 54.840 0.152 0.000 0.859 6 L CB 0.661 42.799 42.059 0.132 0.000 1.224 6 L HN 0.415 nan 8.230 nan 0.000 0.429 7 V N 4.982 124.984 119.914 0.147 0.000 2.455 7 V HA 0.258 4.378 4.120 -0.000 0.000 0.273 7 V C 0.193 176.306 176.094 0.032 0.000 1.045 7 V CA -0.583 61.758 62.300 0.068 0.000 0.976 7 V CB 0.736 32.579 31.823 0.033 0.000 0.993 7 V HN 0.842 nan 8.190 nan 0.000 0.475 8 D N 4.785 125.155 120.400 -0.050 0.000 2.432 8 D HA 0.415 5.055 4.640 -0.000 0.000 0.258 8 D C 1.236 177.455 176.300 -0.134 0.000 1.146 8 D CA -0.090 53.791 54.000 -0.199 0.000 1.015 8 D CB 1.525 41.890 40.800 -0.725 0.000 1.107 8 D HN 0.402 nan 8.370 nan 0.000 0.529 9 A N 0.718 123.473 122.820 -0.109 0.000 1.927 9 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 9 A C 2.170 179.738 177.584 -0.026 0.000 1.185 9 A CA 3.331 55.350 52.037 -0.030 0.000 0.639 9 A CB -1.370 17.642 19.000 0.019 0.000 0.820 9 A HN 0.727 nan 8.150 nan 0.000 0.451 10 S N 0.065 115.724 115.700 -0.070 0.000 2.345 10 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 10 S C 2.182 176.800 174.600 0.029 0.000 1.031 10 S CA 1.485 59.668 58.200 -0.029 0.000 0.996 10 S CB -0.936 62.230 63.200 -0.056 0.000 0.882 10 S HN 1.036 nan 8.310 nan 0.000 0.445 11 A N 2.685 125.502 122.820 -0.004 0.000 1.877 11 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 11 A C 2.320 179.929 177.584 0.043 0.000 1.186 11 A CA 1.555 53.609 52.037 0.029 0.000 0.620 11 A CB -1.047 17.960 19.000 0.011 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 L N -1.532 119.677 121.223 -0.022 0.000 2.043 12 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 12 L C 2.289 179.182 176.870 0.038 0.000 1.075 12 L CA 2.578 57.368 54.840 -0.085 0.000 0.752 12 L CB -1.231 40.689 42.059 -0.231 0.000 0.891 12 L HN 0.549 nan 8.230 nan 0.000 0.432 13 Y N 0.380 120.650 120.300 -0.050 0.000 2.274 13 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 13 Y C 2.501 178.397 175.900 -0.006 0.000 1.145 13 Y CA 1.756 59.840 58.100 -0.028 0.000 1.203 13 Y CB -0.199 38.249 38.460 -0.020 0.000 0.984 13 Y HN 0.316 nan 8.280 nan 0.000 0.533 14 A N -0.210 122.701 122.820 0.151 0.000 1.840 14 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 14 A C 2.145 179.756 177.584 0.044 0.000 1.198 14 A CA 1.514 53.602 52.037 0.085 0.000 0.608 14 A CB -1.127 17.940 19.000 0.111 0.000 0.839 14 A HN 0.430 nan 8.150 nan 0.000 0.443 15 L N -0.155 121.181 121.223 0.189 0.000 2.261 15 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 15 L C 2.713 179.867 176.870 0.473 0.000 1.114 15 L CA 0.675 55.798 54.840 0.472 0.000 0.777 15 L CB -0.463 41.941 42.059 0.574 0.000 0.910 15 L HN 0.442 nan 8.230 nan 0.000 0.440 16 A N -0.159 122.792 122.820 0.217 0.000 2.259 16 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 16 A C 2.123 179.720 177.584 0.023 0.000 1.178 16 A CA 1.443 53.537 52.037 0.094 0.000 0.734 16 A CB -0.443 18.439 19.000 -0.197 0.000 0.774 16 A HN 0.414 nan 8.150 nan 0.000 0.481 17 A N -1.761 121.003 122.820 -0.093 0.000 2.431 17 A HA 0.299 4.619 4.320 -0.000 0.000 0.239 17 A C 0.420 177.859 177.584 -0.241 0.000 1.230 17 A CA -0.124 51.799 52.037 -0.191 0.000 0.928 17 A CB 0.147 18.938 19.000 -0.349 0.000 1.006 17 A HN 0.440 nan 8.150 nan 0.000 0.520 18 H N -1.242 117.796 119.070 -0.053 0.000 2.348 18 H HA 0.223 4.779 4.556 -0.000 0.000 0.232 18 H C 0.102 174.878 175.328 -0.920 0.000 1.419 18 H CA -0.903 54.952 56.048 -0.323 0.000 1.416 18 H CB -0.395 29.213 29.762 -0.258 0.000 1.510 18 H HN 0.447 nan 8.280 nan 0.000 0.507 19 Y N 2.290 122.210 120.300 -0.633 0.000 2.114 19 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 19 Y C 1.636 177.085 175.900 -0.752 0.000 1.143 19 Y CA 1.761 59.378 58.100 -0.805 0.000 1.135 19 Y CB 0.447 38.735 38.460 -0.287 0.000 0.980 19 Y HN 0.332 nan 8.280 nan 0.000 0.499 20 D N 0.123 120.412 120.400 -0.185 0.000 2.104 20 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 20 D C 1.944 178.068 176.300 -0.294 0.000 0.994 20 D CA 1.313 55.224 54.000 -0.148 0.000 0.830 20 D CB -0.273 40.473 40.800 -0.090 0.000 0.959 20 D HN 0.270 nan 8.370 nan 0.000 0.452 21 K N 0.358 120.518 120.400 -0.399 0.000 2.228 21 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 21 K C 1.762 178.157 176.600 -0.341 0.000 1.045 21 K CA 1.154 57.218 56.287 -0.371 0.000 0.931 21 K CB -0.244 32.035 32.500 -0.369 0.000 0.727 21 K HN 0.630 nan 8.250 nan 0.000 0.458 22 W N -2.070 119.080 121.300 -0.249 0.000 1.497 22 W HA 0.273 4.933 4.660 -0.000 0.000 0.221 22 W C 0.184 176.491 176.519 -0.353 0.000 0.795 22 W CA -0.596 56.496 57.345 -0.422 0.000 1.057 22 W CB -0.253 29.003 29.460 -0.339 0.000 0.935 22 W HN -0.288 nan 8.180 nan 0.000 0.468 23 I N 3.822 124.450 120.570 0.098 0.000 2.737 23 I HA 0.029 4.199 4.170 -0.000 0.000 0.293 23 I C 0.304 176.437 176.117 0.027 0.000 1.056 23 I CA 1.391 62.715 61.300 0.039 0.000 2.394 23 I CB -0.630 37.090 38.000 -0.467 0.000 1.586 23 I HN 0.291 nan 8.210 nan 0.000 1.074 24 K N 0.740 121.188 120.400 0.080 0.000 3.074 24 K HA 0.093 4.413 4.320 -0.000 0.000 0.199 24 K C 1.157 177.859 176.600 0.170 0.000 2.101 24 K CA -0.207 56.154 56.287 0.123 0.000 1.479 24 K CB 0.236 32.855 32.500 0.198 0.000 2.392 24 K HN 0.447 nan 8.250 nan 0.000 0.591 25 H N 2.693 121.743 119.070 -0.034 0.000 2.568 25 H HA -0.030 4.525 4.556 -0.000 0.000 0.275 25 H C 0.755 175.979 175.328 -0.173 0.000 1.028 25 H CA 0.009 56.003 56.048 -0.089 0.000 1.173 25 H CB -0.044 29.664 29.762 -0.090 0.000 1.335 25 H HN 0.119 nan 8.280 nan 0.000 0.614 26 R N 1.427 121.874 120.500 -0.088 0.000 3.452 26 R HA -0.109 4.231 4.340 -0.000 0.000 0.215 26 R C 0.788 176.989 176.300 -0.165 0.000 0.961 26 R CA 0.445 56.384 56.100 -0.268 0.000 1.139 26 R CB -0.413 29.698 30.300 -0.317 0.000 0.783 26 R HN 0.369 nan 8.270 nan 0.000 0.455 27 E N -1.545 118.557 120.200 -0.165 0.000 2.670 27 E HA -0.392 3.958 4.350 -0.000 0.000 0.257 27 E C 0.403 176.968 176.600 -0.058 0.000 1.186 27 E CA 1.782 58.130 56.400 -0.087 0.000 0.734 27 E CB -0.959 28.707 29.700 -0.056 0.000 1.325 27 E HN 0.695 nan 8.360 nan 0.000 0.426 28 K N -0.373 119.982 120.400 -0.074 0.000 2.601 28 K HA 0.147 4.467 4.320 -0.000 0.000 0.214 28 K C -0.877 175.731 176.600 0.013 0.000 1.628 28 K CA -0.249 56.032 56.287 -0.010 0.000 1.036 28 K CB 0.742 33.231 32.500 -0.019 0.000 1.352 28 K HN 0.032 nan 8.250 nan 0.000 0.607 29 L N 1.698 122.861 121.223 -0.100 0.000 2.295 29 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 29 L C -0.076 176.821 176.870 0.045 0.000 1.018 29 L CA -0.488 54.307 54.840 -0.076 0.000 0.841 29 L CB 0.801 42.644 42.059 -0.360 0.000 1.218 29 L HN 0.089 nan 8.230 nan 0.000 0.424 30 A N 4.292 127.205 122.820 0.154 0.000 2.373 30 A HA 1.013 5.333 4.320 -0.000 0.000 0.291 30 A C -0.095 177.603 177.584 0.189 0.000 1.171 30 A CA -0.404 51.736 52.037 0.172 0.000 0.922 30 A CB 1.486 20.527 19.000 0.070 0.000 1.400 30 A HN 0.659 nan 8.150 nan 0.000 0.474 31 I N -3.998 116.618 120.570 0.077 0.000 3.524 31 I HA 0.656 4.826 4.170 -0.000 0.000 0.312 31 I C -1.457 174.618 176.117 -0.070 0.000 1.203 31 I CA -1.012 60.295 61.300 0.011 0.000 0.974 31 I CB 1.301 39.243 38.000 -0.096 0.000 1.352 31 I HN 0.500 nan 8.210 nan 0.000 0.475 32 L N 0.510 121.669 121.223 -0.107 0.000 2.279 32 L HA 0.493 4.833 4.340 -0.000 0.000 0.262 32 L C 1.075 177.846 176.870 -0.165 0.000 1.019 32 L CA -0.976 53.748 54.840 -0.193 0.000 0.823 32 L CB 1.602 43.468 42.059 -0.322 0.000 1.358 32 L HN 0.610 nan 8.230 nan 0.000 0.432 33 H N 0.425 119.462 119.070 -0.055 0.000 2.387 33 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 33 H C 1.997 177.315 175.328 -0.018 0.000 1.090 33 H CA 1.339 57.367 56.048 -0.032 0.000 1.332 33 H CB 0.421 30.209 29.762 0.043 0.000 1.386 33 H HN 0.462 nan 8.280 nan 0.000 0.516 34 L N 0.534 121.834 121.223 0.129 0.000 2.034 34 L HA -0.276 4.064 4.340 -0.000 0.000 0.217 34 L C 2.361 179.308 176.870 0.128 0.000 1.077 34 L CA 1.745 56.662 54.840 0.128 0.000 0.769 34 L CB -0.517 41.509 42.059 -0.054 0.000 0.890 34 L HN 0.270 nan 8.230 nan 0.000 0.435 35 T N 0.308 114.910 114.554 0.079 0.000 2.649 35 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 35 T C 1.873 176.553 174.700 -0.033 0.000 1.036 35 T CA 1.909 64.048 62.100 0.065 0.000 1.157 35 T CB -0.241 68.629 68.868 0.004 0.000 0.861 35 T HN 0.218 nan 8.240 nan 0.000 0.445 36 I N 0.080 120.548 120.570 -0.169 0.000 2.194 36 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 36 I C 2.146 178.116 176.117 -0.245 0.000 1.093 36 I CA 1.712 62.842 61.300 -0.283 0.000 1.355 36 I CB -1.339 36.349 38.000 -0.519 0.000 1.046 36 I HN 0.421 nan 8.210 nan 0.000 0.413 37 Y N 1.217 121.552 120.300 0.059 0.000 2.220 37 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 37 Y C 2.673 178.626 175.900 0.088 0.000 1.129 37 Y CA 0.722 58.858 58.100 0.061 0.000 1.161 37 Y CB -0.368 38.117 38.460 0.042 0.000 0.997 37 Y HN 0.216 nan 8.280 nan 0.000 0.522 38 E N 0.512 120.852 120.200 0.233 0.000 2.051 38 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 38 E C 2.456 179.131 176.600 0.125 0.000 0.991 38 E CA 0.943 57.458 56.400 0.193 0.000 0.799 38 E CB -0.329 29.485 29.700 0.191 0.000 0.748 38 E HN 0.474 nan 8.360 nan 0.000 0.449 39 A N 1.586 124.469 122.820 0.105 0.000 1.851 39 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 39 A C 2.539 180.228 177.584 0.175 0.000 1.195 39 A CA 1.971 54.089 52.037 0.134 0.000 0.622 39 A CB -1.442 17.616 19.000 0.096 0.000 0.831 39 A HN 0.372 nan 8.150 nan 0.000 0.444 40 G N -0.716 108.173 108.800 0.148 0.000 2.462 40 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 40 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 40 G C 1.463 176.501 174.900 0.230 0.000 1.121 40 G CA 1.117 46.325 45.100 0.179 0.000 0.758 40 G HN 0.687 nan 8.290 nan 0.000 0.559 41 N N 0.507 119.335 118.700 0.214 0.000 2.135 41 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 41 N C 2.639 178.310 175.510 0.269 0.000 1.027 41 N CA 0.887 54.100 53.050 0.270 0.000 0.849 41 N CB -0.102 38.511 38.487 0.209 0.000 1.002 41 N HN 0.257 nan 8.380 nan 0.000 0.425 42 A N 1.716 124.600 122.820 0.106 0.000 1.940 42 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 42 A C 2.201 179.833 177.584 0.079 0.000 1.176 42 A CA 0.952 52.959 52.037 -0.051 0.000 0.631 42 A CB -0.784 17.936 19.000 -0.466 0.000 0.814 42 A HN 0.426 nan 8.150 nan 0.000 0.446 43 L N -2.041 119.326 121.223 0.240 0.000 2.093 43 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 43 L C 2.395 179.394 176.870 0.214 0.000 1.085 43 L CA 1.676 56.689 54.840 0.289 0.000 0.755 43 L CB -0.262 41.986 42.059 0.314 0.000 0.904 43 L HN 0.758 nan 8.230 nan 0.000 0.435 44 W N 1.152 122.491 121.300 0.066 0.000 2.388 44 W HA -0.213 4.447 4.660 -0.000 0.000 0.294 44 W C 2.292 178.803 176.519 -0.013 0.000 1.212 44 W CA 1.504 58.850 57.345 0.002 0.000 1.271 44 W CB -0.055 29.399 29.460 -0.010 0.000 1.126 44 W HN -0.090 nan 8.180 nan 0.000 0.535 45 K N 0.132 120.379 120.400 -0.255 0.000 2.147 45 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 45 K C 1.891 178.298 176.600 -0.322 0.000 1.049 45 K CA 1.914 57.926 56.287 -0.457 0.000 0.936 45 K CB -0.194 32.197 32.500 -0.181 0.000 0.722 45 K HN 0.308 nan 8.250 nan 0.000 0.446 46 E N 0.393 120.507 120.200 -0.144 0.000 2.046 46 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 46 E C 2.125 178.666 176.600 -0.099 0.000 0.982 46 E CA 0.941 57.302 56.400 -0.064 0.000 0.800 46 E CB -0.130 29.605 29.700 0.057 0.000 0.756 46 E HN 0.293 nan 8.360 nan 0.000 0.449 47 A N 1.941 124.691 122.820 -0.117 0.000 1.940 47 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 47 A C 2.152 179.567 177.584 -0.282 0.000 1.176 47 A CA 1.203 53.151 52.037 -0.148 0.000 0.631 47 A CB -0.382 18.478 19.000 -0.233 0.000 0.814 47 A HN -0.007 nan 8.150 nan 0.000 0.446 48 R N -0.431 119.774 120.500 -0.491 0.000 2.120 48 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 48 R C 1.471 177.607 176.300 -0.273 0.000 1.123 48 R CA 1.091 56.897 56.100 -0.490 0.000 0.975 48 R CB -0.671 29.139 30.300 -0.817 0.000 0.866 48 R HN 0.615 nan 8.270 nan 0.000 0.446 49 L N -1.132 119.959 121.223 -0.219 0.000 2.628 49 L HA 0.216 4.556 4.340 -0.000 0.000 0.229 49 L C 1.148 177.979 176.870 -0.065 0.000 1.137 49 L CA 0.504 55.268 54.840 -0.127 0.000 0.909 49 L CB 0.442 42.433 42.059 -0.114 0.000 1.137 49 L HN 0.356 nan 8.230 nan 0.000 0.470 50 G N 0.257 109.028 108.800 -0.048 0.000 2.255 50 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.196 50 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.196 50 G C 0.460 175.391 174.900 0.053 0.000 0.998 50 G CA -0.413 44.690 45.100 0.005 0.000 0.656 50 G HN 0.277 nan 8.290 nan 0.000 0.490 51 R N 1.280 121.818 120.500 0.064 0.000 2.488 51 R HA 0.303 4.643 4.340 -0.000 0.000 0.317 51 R C 1.550 177.964 176.300 0.190 0.000 0.941 51 R CA 0.515 56.682 56.100 0.111 0.000 1.076 51 R CB 0.413 30.787 30.300 0.123 0.000 0.917 51 R HN 0.122 nan 8.270 nan 0.000 0.407 52 V N 3.535 123.526 119.914 0.128 0.000 2.970 52 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 52 V C 1.006 177.117 176.094 0.028 0.000 1.100 52 V CA 1.858 64.227 62.300 0.114 0.000 1.122 52 V CB -0.510 31.345 31.823 0.053 0.000 0.721 52 V HN 0.868 nan 8.190 nan 0.000 0.483 53 D N -0.650 119.763 120.400 0.021 0.000 2.755 53 D HA -0.063 4.577 4.640 -0.000 0.000 0.257 53 D C 1.498 177.770 176.300 -0.046 0.000 1.291 53 D CA -0.495 53.456 54.000 -0.081 0.000 0.836 53 D CB -0.586 40.192 40.800 -0.036 0.000 1.059 53 D HN 0.687 nan 8.370 nan 0.000 0.486 54 W N 0.378 121.701 121.300 0.039 0.000 2.374 54 W HA 0.005 4.665 4.660 -0.000 0.000 0.288 54 W C 1.207 177.764 176.519 0.063 0.000 1.218 54 W CA 0.843 58.221 57.345 0.055 0.000 1.245 54 W CB -0.944 28.552 29.460 0.060 0.000 1.126 54 W HN 0.110 nan 8.180 nan 0.000 0.545 55 A N 2.174 124.598 122.820 -0.660 0.000 1.832 55 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 55 A C 2.419 179.895 177.584 -0.180 0.000 1.200 55 A CA 2.905 54.599 52.037 -0.571 0.000 0.610 55 A CB -1.358 17.077 19.000 -0.941 0.000 0.842 55 A HN 0.296 nan 8.150 nan 0.000 0.444 56 A N -0.161 122.549 122.820 -0.182 0.000 1.908 56 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 56 A C 2.529 180.123 177.584 0.017 0.000 1.181 56 A CA 2.402 54.395 52.037 -0.073 0.000 0.627 56 A CB -1.187 17.765 19.000 -0.081 0.000 0.818 56 A HN 1.198 nan 8.150 nan 0.000 0.445 57 A N 0.427 123.268 122.820 0.036 0.000 1.917 57 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 57 A C 2.535 180.188 177.584 0.115 0.000 1.182 57 A CA 2.755 54.850 52.037 0.097 0.000 0.633 57 A CB -1.094 17.975 19.000 0.114 0.000 0.819 57 A HN 1.091 nan 8.150 nan 0.000 0.448 58 S N -0.399 115.385 115.700 0.139 0.000 2.368 58 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 58 S C 2.016 176.688 174.600 0.120 0.000 1.029 58 S CA 1.171 59.465 58.200 0.156 0.000 0.988 58 S CB -0.461 62.877 63.200 0.231 0.000 0.838 58 S HN 0.613 nan 8.310 nan 0.000 0.462 59 R N 0.164 120.726 120.500 0.102 0.000 2.096 59 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 59 R C 2.526 178.914 176.300 0.147 0.000 1.127 59 R CA 1.535 57.693 56.100 0.097 0.000 0.968 59 R CB -0.624 29.709 30.300 0.055 0.000 0.861 59 R HN 0.757 nan 8.270 nan 0.000 0.440 60 H N 0.614 119.700 119.070 0.027 0.000 2.293 60 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 60 H C 2.208 177.580 175.328 0.074 0.000 1.082 60 H CA 1.385 57.452 56.048 0.031 0.000 1.308 60 H CB 0.012 29.774 29.762 0.000 0.000 1.375 60 H HN 0.144 nan 8.280 nan 0.000 0.495 61 L N 0.787 121.990 121.223 -0.035 0.000 2.127 61 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 61 L C 2.623 179.514 176.870 0.034 0.000 1.089 61 L CA 1.476 56.257 54.840 -0.100 0.000 0.757 61 L CB -0.254 41.770 42.059 -0.057 0.000 0.899 61 L HN 0.254 nan 8.230 nan 0.000 0.434 62 K N 0.719 121.170 120.400 0.085 0.000 1.978 62 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 62 K C 1.965 178.646 176.600 0.134 0.000 1.049 62 K CA 1.913 58.258 56.287 0.097 0.000 0.939 62 K CB -0.270 32.289 32.500 0.099 0.000 0.721 62 K HN 0.111 nan 8.250 nan 0.000 0.441 63 K N -0.082 120.428 120.400 0.182 0.000 2.044 63 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 63 K C 2.017 178.806 176.600 0.315 0.000 1.049 63 K CA 1.772 58.206 56.287 0.244 0.000 0.927 63 K CB -0.371 32.298 32.500 0.283 0.000 0.713 63 K HN 0.028 nan 8.250 nan 0.000 0.443 64 V N 1.892 122.016 119.914 0.350 0.000 2.282 64 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 64 V C 2.292 178.600 176.094 0.356 0.000 1.057 64 V CA 1.742 64.284 62.300 0.404 0.000 1.032 64 V CB -0.524 31.478 31.823 0.298 0.000 0.645 64 V HN 0.288 nan 8.190 nan 0.000 0.447 65 L N 0.013 121.331 121.223 0.157 0.000 2.131 65 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 65 L C 2.649 179.642 176.870 0.205 0.000 1.092 65 L CA 1.540 56.407 54.840 0.044 0.000 0.759 65 L CB -0.518 41.523 42.059 -0.030 0.000 0.903 65 L HN 0.345 nan 8.230 nan 0.000 0.435 66 S N -0.474 115.349 115.700 0.205 0.000 2.353 66 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 66 S C 1.855 176.576 174.600 0.202 0.000 1.035 66 S CA 1.654 59.960 58.200 0.175 0.000 1.025 66 S CB -0.391 62.900 63.200 0.151 0.000 0.902 66 S HN 0.419 nan 8.310 nan 0.000 0.440 67 S N 0.994 116.825 115.700 0.218 0.000 2.592 67 S HA -0.005 4.465 4.470 -0.000 0.000 0.256 67 S C -0.058 174.412 174.600 -0.216 0.000 0.974 67 S CA 0.761 58.968 58.200 0.010 0.000 0.963 67 S CB -0.550 62.610 63.200 -0.067 0.000 0.750 67 S HN 0.299 nan 8.310 nan 0.000 0.538 68 F N 0.930 120.842 119.950 -0.063 0.000 2.538 68 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 68 F C 0.255 176.014 175.800 -0.067 0.000 1.066 68 F CA -1.650 56.298 58.000 -0.087 0.000 0.946 68 F CB 1.100 40.035 39.000 -0.108 0.000 1.199 68 F HN -0.258 nan 8.300 nan 0.000 0.473 69 K N 0.821 121.280 120.400 0.097 0.000 2.107 69 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 69 K C -1.492 175.115 176.600 0.011 0.000 1.012 69 K CA -0.394 55.913 56.287 0.033 0.000 0.920 69 K CB 1.055 33.561 32.500 0.008 0.000 1.033 69 K HN 0.486 nan 8.250 nan 0.000 0.478 70 V N 5.120 124.999 119.914 -0.059 0.000 2.409 70 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 70 V C 0.007 175.998 176.094 -0.172 0.000 1.017 70 V CA -0.899 61.288 62.300 -0.189 0.000 0.841 70 V CB 1.029 32.633 31.823 -0.364 0.000 1.003 70 V HN 0.689 nan 8.190 nan 0.000 0.426 71 L N 2.701 123.839 121.223 -0.142 0.000 2.482 71 L HA 0.451 4.791 4.340 -0.000 0.000 0.242 71 L C 0.926 177.768 176.870 -0.045 0.000 1.210 71 L CA -0.559 54.239 54.840 -0.071 0.000 0.819 71 L CB 0.372 42.403 42.059 -0.047 0.000 1.203 71 L HN 0.836 nan 8.230 nan 0.000 0.495 72 E N -0.291 119.920 120.200 0.018 0.000 2.373 72 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 72 E C -1.159 175.488 176.600 0.079 0.000 1.073 72 E CA -0.806 55.638 56.400 0.073 0.000 0.894 72 E CB 0.664 30.399 29.700 0.059 0.000 1.008 72 E HN 0.342 nan 8.360 nan 0.000 0.420 73 D N 4.599 125.069 120.400 0.117 0.000 2.401 73 D HA 0.119 4.759 4.640 -0.000 0.000 0.254 73 D C -2.018 174.312 176.300 0.050 0.000 1.192 73 D CA -1.138 52.912 54.000 0.084 0.000 0.885 73 D CB 0.484 41.327 40.800 0.072 0.000 1.147 73 D HN 0.360 nan 8.370 nan 0.000 0.478 74 P HA 0.097 nan 4.420 nan 0.000 0.270 74 P C -2.467 174.817 177.300 -0.028 0.000 1.227 74 P CA -0.843 62.273 63.100 0.027 0.000 0.788 74 P CB -0.106 31.597 31.700 0.005 0.000 0.926 75 P HA 0.099 nan 4.420 nan 0.000 0.267 75 P C 0.905 178.122 177.300 -0.137 0.000 1.328 75 P CA 0.053 63.087 63.100 -0.110 0.000 0.990 75 P CB -0.048 31.572 31.700 -0.134 0.000 1.168 76 L N 2.750 123.977 121.223 0.007 0.000 2.151 76 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 76 L C 1.859 178.774 176.870 0.074 0.000 1.084 76 L CA 1.964 56.898 54.840 0.158 0.000 0.764 76 L CB -0.373 41.757 42.059 0.118 0.000 0.891 76 L HN 0.251 nan 8.230 nan 0.000 0.435 77 D N -0.042 120.346 120.400 -0.020 0.000 2.127 77 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 77 D C 2.004 178.252 176.300 -0.087 0.000 1.000 77 D CA 2.295 56.273 54.000 -0.037 0.000 0.839 77 D CB -0.026 40.746 40.800 -0.046 0.000 0.955 77 D HN 0.599 nan 8.370 nan 0.000 0.446 78 E N -0.633 119.423 120.200 -0.239 0.000 2.140 78 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 78 E C 2.383 178.739 176.600 -0.408 0.000 0.973 78 E CA 0.138 56.339 56.400 -0.332 0.000 0.829 78 E CB 0.210 29.614 29.700 -0.493 0.000 0.781 78 E HN 0.122 nan 8.360 nan 0.000 0.466 79 V N 2.561 122.128 119.914 -0.579 0.000 2.546 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 79 V C 2.233 178.034 176.094 -0.488 0.000 1.076 79 V CA 1.288 63.247 62.300 -0.568 0.000 1.087 79 V CB -0.416 30.945 31.823 -0.769 0.000 0.674 79 V HN 0.344 nan 8.190 nan 0.000 0.470 80 L N -0.038 121.050 121.223 -0.225 0.000 2.131 80 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 80 L C 2.624 179.491 176.870 -0.006 0.000 1.087 80 L CA 1.666 56.515 54.840 0.016 0.000 0.767 80 L CB -0.521 41.683 42.059 0.241 0.000 0.917 80 L HN 0.287 nan 8.230 nan 0.000 0.441 81 R N -0.476 120.006 120.500 -0.031 0.000 2.091 81 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 81 R C 2.132 178.432 176.300 0.000 0.000 1.136 81 R CA 1.838 57.935 56.100 -0.005 0.000 0.959 81 R CB -0.210 30.087 30.300 -0.004 0.000 0.856 81 R HN 0.263 nan 8.270 nan 0.000 0.437 82 V N 1.201 121.106 119.914 -0.015 0.000 2.220 82 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 82 V C 2.557 178.651 176.094 -0.000 0.000 1.049 82 V CA 2.115 64.419 62.300 0.007 0.000 1.003 82 V CB -1.017 30.812 31.823 0.009 0.000 0.634 82 V HN 0.588 nan 8.190 nan 0.000 0.444 83 A N -0.106 122.701 122.820 -0.022 0.000 1.869 83 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 83 A C 2.364 179.963 177.584 0.025 0.000 1.203 83 A CA 2.701 54.742 52.037 0.007 0.000 0.638 83 A CB -1.097 17.917 19.000 0.023 0.000 0.831 83 A HN 0.359 nan 8.150 nan 0.000 0.450 84 V N -0.041 119.891 119.914 0.030 0.000 2.380 84 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 84 V C 2.371 178.479 176.094 0.023 0.000 1.063 84 V CA 2.537 64.855 62.300 0.030 0.000 1.055 84 V CB -0.931 30.911 31.823 0.031 0.000 0.657 84 V HN 0.677 nan 8.190 nan 0.000 0.455 85 E N -0.389 119.823 120.200 0.020 0.000 2.140 85 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 85 E C 2.074 178.684 176.600 0.017 0.000 0.973 85 E CA 0.384 56.795 56.400 0.018 0.000 0.829 85 E CB -0.018 29.693 29.700 0.019 0.000 0.781 85 E HN 0.513 nan 8.360 nan 0.000 0.466 86 R N 0.135 120.645 120.500 0.018 0.000 2.388 86 R HA 0.143 4.483 4.340 -0.000 0.000 0.247 86 R C 0.644 176.955 176.300 0.018 0.000 0.931 86 R CA 0.397 56.507 56.100 0.017 0.000 1.082 86 R CB 0.586 30.896 30.300 0.018 0.000 1.135 86 R HN 0.159 nan 8.270 nan 0.000 0.525 87 G N 1.843 110.654 108.800 0.020 0.000 2.321 87 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 87 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 87 G C 0.124 175.038 174.900 0.024 0.000 1.018 87 G CA 0.527 45.640 45.100 0.021 0.000 0.855 87 G HN 0.220 nan 8.290 nan 0.000 0.507 88 L N -0.575 120.665 121.223 0.029 0.000 2.397 88 L HA 0.726 5.066 4.340 -0.000 0.000 0.266 88 L C 1.401 178.305 176.870 0.056 0.000 1.040 88 L CA -0.492 54.370 54.840 0.038 0.000 0.800 88 L CB 1.250 43.331 42.059 0.037 0.000 1.324 88 L HN 0.322 nan 8.230 nan 0.000 0.469 89 T N -3.427 111.172 114.554 0.076 0.000 2.902 89 T HA 0.175 4.524 4.350 -0.000 0.000 0.280 89 T C 0.763 175.577 174.700 0.190 0.000 0.992 89 T CA -0.353 61.816 62.100 0.116 0.000 1.015 89 T CB 0.832 69.752 68.868 0.087 0.000 1.044 89 T HN 0.438 nan 8.240 nan 0.000 0.520 90 F N 0.753 120.786 119.950 0.138 0.000 2.126 90 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 90 F C 1.873 177.851 175.800 0.296 0.000 1.096 90 F CA 1.409 59.523 58.000 0.189 0.000 1.255 90 F CB -0.445 38.673 39.000 0.197 0.000 0.997 90 F HN 0.644 nan 8.300 nan 0.000 0.479 91 Y N 0.873 121.367 120.300 0.324 0.000 2.165 91 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 91 Y C 2.402 178.471 175.900 0.282 0.000 1.155 91 Y CA 1.583 59.858 58.100 0.291 0.000 1.164 91 Y CB -1.171 37.436 38.460 0.246 0.000 0.978 91 Y HN 0.135 nan 8.280 nan 0.000 0.513 92 D N -0.882 119.731 120.400 0.354 0.000 2.120 92 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 92 D C 2.220 178.641 176.300 0.201 0.000 0.972 92 D CA 1.260 55.416 54.000 0.261 0.000 0.837 92 D CB -0.680 40.193 40.800 0.123 0.000 0.989 92 D HN 0.217 nan 8.370 nan 0.000 0.469 93 A N 0.422 123.289 122.820 0.078 0.000 2.272 93 A HA -0.108 4.212 4.320 -0.000 0.000 0.213 93 A C 2.238 179.770 177.584 -0.088 0.000 1.183 93 A CA 1.185 53.209 52.037 -0.023 0.000 0.719 93 A CB -0.349 18.588 19.000 -0.106 0.000 0.771 93 A HN 0.084 nan 8.150 nan 0.000 0.484 94 S N -1.649 114.011 115.700 -0.066 0.000 2.371 94 S HA -0.008 4.462 4.470 -0.000 0.000 0.221 94 S C 1.566 176.141 174.600 -0.042 0.000 1.036 94 S CA 0.862 58.969 58.200 -0.156 0.000 0.965 94 S CB -0.434 62.631 63.200 -0.224 0.000 0.845 94 S HN 0.713 nan 8.310 nan 0.000 0.475 95 Y N 1.842 122.140 120.300 -0.003 0.000 2.497 95 Y HA 0.086 4.636 4.550 -0.000 0.000 0.292 95 Y C 2.360 178.265 175.900 0.008 0.000 1.137 95 Y CA 0.414 58.519 58.100 0.010 0.000 1.285 95 Y CB -0.554 37.912 38.460 0.011 0.000 0.991 95 Y HN 0.273 nan 8.280 nan 0.000 0.556 96 A N -0.620 122.299 122.820 0.165 0.000 1.855 96 A HA -0.199 4.121 4.320 -0.000 0.000 0.213 96 A C 1.997 179.622 177.584 0.068 0.000 1.195 96 A CA 1.305 53.397 52.037 0.092 0.000 0.610 96 A CB -1.242 17.801 19.000 0.072 0.000 0.837 96 A HN 0.524 nan 8.150 nan 0.000 0.444 97 Y N 0.116 120.391 120.300 -0.042 0.000 2.224 97 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 97 Y C 2.349 178.221 175.900 -0.048 0.000 1.146 97 Y CA 1.856 59.922 58.100 -0.056 0.000 1.182 97 Y CB -0.209 38.196 38.460 -0.091 0.000 0.983 97 Y HN 0.072 nan 8.280 nan 0.000 0.524 98 V N 0.210 120.167 119.914 0.072 0.000 2.244 98 V HA -0.312 3.808 4.120 -0.000 0.000 0.244 98 V C 2.638 178.684 176.094 -0.080 0.000 1.042 98 V CA 1.941 64.236 62.300 -0.009 0.000 1.006 98 V CB -1.319 30.503 31.823 -0.001 0.000 0.641 98 V HN 0.569 nan 8.190 nan 0.000 0.446 99 A N -1.003 121.799 122.820 -0.030 0.000 1.917 99 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 99 A C 2.147 179.679 177.584 -0.088 0.000 1.182 99 A CA 2.272 54.287 52.037 -0.038 0.000 0.633 99 A CB -0.527 18.476 19.000 0.005 0.000 0.819 99 A HN 0.666 nan 8.150 nan 0.000 0.448 100 E N -0.683 119.444 120.200 -0.122 0.000 2.072 100 E HA -0.061 4.288 4.350 -0.000 0.000 0.190 100 E C 2.129 178.605 176.600 -0.207 0.000 0.982 100 E CA 1.102 57.413 56.400 -0.149 0.000 0.803 100 E CB -0.032 29.586 29.700 -0.136 0.000 0.755 100 E HN 0.565 nan 8.360 nan 0.000 0.453 101 S N 0.156 115.652 115.700 -0.339 0.000 2.489 101 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 101 S C 1.434 175.918 174.600 -0.193 0.000 0.995 101 S CA 0.354 58.353 58.200 -0.335 0.000 0.934 101 S CB 0.302 63.142 63.200 -0.599 0.000 0.771 101 S HN 0.021 nan 8.310 nan 0.000 0.522 102 S N 0.623 116.228 115.700 -0.158 0.000 2.602 102 S HA 0.359 4.829 4.470 -0.000 0.000 0.240 102 S C 0.902 175.454 174.600 -0.080 0.000 0.992 102 S CA -0.102 58.041 58.200 -0.095 0.000 0.971 102 S CB 0.598 63.756 63.200 -0.071 0.000 0.855 102 S HN 0.586 nan 8.310 nan 0.000 0.481 103 G N 2.353 111.098 108.800 -0.091 0.000 2.306 103 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.274 103 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.274 103 G C -0.223 174.628 174.900 -0.082 0.000 0.890 103 G CA 0.524 45.575 45.100 -0.081 0.000 1.298 103 G HN 0.481 nan 8.290 nan 0.000 0.445 104 L N -0.763 120.409 121.223 -0.085 0.000 2.256 104 L HA 0.691 5.031 4.340 -0.000 0.000 0.261 104 L C 0.300 177.091 176.870 -0.131 0.000 1.022 104 L CA -1.413 53.368 54.840 -0.098 0.000 0.828 104 L CB 2.179 44.206 42.059 -0.054 0.000 1.374 104 L HN -0.051 nan 8.230 nan 0.000 0.436 105 V N 2.322 122.111 119.914 -0.207 0.000 2.257 105 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 105 V C 0.125 176.149 176.094 -0.116 0.000 1.040 105 V CA -0.385 61.770 62.300 -0.242 0.000 0.813 105 V CB 1.221 32.725 31.823 -0.533 0.000 1.065 105 V HN 0.439 nan 8.190 nan 0.000 0.457 106 L N 5.115 126.318 121.223 -0.033 0.000 2.540 106 L HA 0.174 4.514 4.340 -0.000 0.000 0.276 106 L C -0.017 176.877 176.870 0.039 0.000 1.212 106 L CA 0.309 55.166 54.840 0.028 0.000 0.893 106 L CB 1.128 43.207 42.059 0.033 0.000 1.138 106 L HN 0.401 nan 8.230 nan 0.000 0.491 107 V N 4.437 124.392 119.914 0.069 0.000 2.192 107 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 107 V C 0.401 176.504 176.094 0.015 0.000 1.155 107 V CA -0.269 62.077 62.300 0.077 0.000 1.005 107 V CB 0.547 32.445 31.823 0.125 0.000 1.201 107 V HN 0.802 nan 8.190 nan 0.000 0.468 108 T N 2.086 116.635 114.554 -0.008 0.000 2.794 108 T HA 0.308 4.658 4.350 -0.000 0.000 0.280 108 T C 0.558 175.247 174.700 -0.019 0.000 0.987 108 T CA -0.310 61.761 62.100 -0.049 0.000 0.993 108 T CB 1.657 70.479 68.868 -0.076 0.000 0.939 108 T HN 0.535 nan 8.240 nan 0.000 0.449 109 Q N 2.716 122.503 119.800 -0.022 0.000 2.403 109 Q HA 0.163 4.503 4.340 -0.000 0.000 0.203 109 Q C 0.172 176.166 176.000 -0.010 0.000 0.932 109 Q CA 0.242 56.045 55.803 0.001 0.000 0.945 109 Q CB 0.234 28.980 28.738 0.014 0.000 1.045 109 Q HN 0.675 nan 8.270 nan 0.000 0.511 110 D N -0.012 120.371 120.400 -0.028 0.000 2.428 110 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 110 D C 0.417 176.709 176.300 -0.014 0.000 1.123 110 D CA -0.174 53.810 54.000 -0.026 0.000 0.869 110 D CB 0.590 41.363 40.800 -0.045 0.000 1.032 110 D HN 0.029 nan 8.370 nan 0.000 0.506 111 R N 3.080 123.577 120.500 -0.005 0.000 2.103 111 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 111 R C 1.663 177.963 176.300 -0.000 0.000 1.142 111 R CA 1.224 57.324 56.100 0.000 0.000 0.960 111 R CB -0.608 29.694 30.300 0.004 0.000 0.858 111 R HN 0.517 nan 8.270 nan 0.000 0.439 112 E N 0.739 120.938 120.200 -0.001 0.000 2.204 112 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 112 E C 1.731 178.332 176.600 0.002 0.000 0.989 112 E CA 0.765 57.166 56.400 0.001 0.000 0.824 112 E CB -0.133 29.568 29.700 0.002 0.000 0.756 112 E HN 0.196 nan 8.360 nan 0.000 0.477 113 L N -0.224 120.997 121.223 -0.004 0.000 2.253 113 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 113 L C 2.046 178.913 176.870 -0.004 0.000 1.078 113 L CA 0.939 55.777 54.840 -0.003 0.000 0.805 113 L CB -0.380 41.668 42.059 -0.017 0.000 0.963 113 L HN 0.286 nan 8.230 nan 0.000 0.459 114 L N -0.344 120.875 121.223 -0.007 0.000 2.263 114 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 114 L C 1.952 178.822 176.870 0.001 0.000 1.111 114 L CA 1.337 56.176 54.840 -0.003 0.000 0.773 114 L CB -0.178 41.882 42.059 0.001 0.000 0.906 114 L HN 0.420 nan 8.230 nan 0.000 0.439 115 A N -1.603 121.218 122.820 0.002 0.000 2.303 115 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 115 A C 1.864 179.450 177.584 0.003 0.000 1.205 115 A CA 0.027 52.066 52.037 0.003 0.000 0.875 115 A CB 0.104 19.106 19.000 0.004 0.000 0.910 115 A HN 0.326 nan 8.150 nan 0.000 0.501 116 K N -0.586 119.816 120.400 0.004 0.000 2.373 116 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 116 K C -0.438 176.165 176.600 0.006 0.000 1.054 116 K CA 0.296 56.586 56.287 0.006 0.000 1.065 116 K CB 0.785 33.292 32.500 0.011 0.000 0.886 116 K HN 0.190 nan 8.250 nan 0.000 0.546 117 T N 2.972 117.528 114.554 0.004 0.000 3.145 117 T HA 0.187 4.536 4.350 -0.000 0.000 0.348 117 T C -0.652 174.043 174.700 -0.009 0.000 1.299 117 T CA -0.655 61.446 62.100 0.002 0.000 1.037 117 T CB 0.336 69.210 68.868 0.010 0.000 1.122 117 T HN -0.100 nan 8.240 nan 0.000 0.600 118 K N 1.618 122.010 120.400 -0.014 0.000 2.548 118 K HA 0.208 4.528 4.320 -0.000 0.000 0.277 118 K C 1.542 178.123 176.600 -0.032 0.000 1.001 118 K CA 1.113 57.386 56.287 -0.022 0.000 1.102 118 K CB -0.531 31.953 32.500 -0.027 0.000 0.848 118 K HN 0.732 nan 8.250 nan 0.000 0.487 119 G N 0.392 109.173 108.800 -0.032 0.000 2.184 119 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.264 119 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.264 119 G C 0.344 175.216 174.900 -0.046 0.000 0.975 119 G CA 0.172 45.243 45.100 -0.047 0.000 0.642 119 G HN 0.953 nan 8.290 nan 0.000 0.536 120 A N 0.086 122.890 122.820 -0.026 0.000 2.425 120 A HA 0.730 5.050 4.320 -0.000 0.000 0.249 120 A C 0.599 178.186 177.584 0.004 0.000 1.084 120 A CA 0.600 52.630 52.037 -0.012 0.000 0.781 120 A CB 0.215 19.213 19.000 -0.004 0.000 1.019 120 A HN 1.830 nan 8.150 nan 0.000 0.490 121 I N -0.997 119.588 120.570 0.024 0.000 3.466 121 I HA 0.846 5.016 4.170 -0.000 0.000 0.311 121 I C -0.784 175.369 176.117 0.059 0.000 1.155 121 I CA -1.181 60.148 61.300 0.047 0.000 0.959 121 I CB 2.309 40.355 38.000 0.077 0.000 1.332 121 I HN 0.690 nan 8.210 nan 0.000 0.483 122 D N 0.428 120.870 120.400 0.069 0.000 2.616 122 D HA 0.417 5.057 4.640 -0.000 0.000 0.260 122 D C 0.587 176.944 176.300 0.094 0.000 1.158 122 D CA -0.677 53.365 54.000 0.069 0.000 1.085 122 D CB 1.321 42.155 40.800 0.057 0.000 1.222 122 D HN 0.229 nan 8.370 nan 0.000 0.626 123 V N -0.435 119.537 119.914 0.097 0.000 2.515 123 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 123 V C 2.301 178.477 176.094 0.137 0.000 1.058 123 V CA 2.008 64.385 62.300 0.128 0.000 1.064 123 V CB -0.914 30.996 31.823 0.145 0.000 0.675 123 V HN 0.680 nan 8.190 nan 0.000 0.461 124 E N 0.302 120.570 120.200 0.113 0.000 2.051 124 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 124 E C 2.176 178.828 176.600 0.086 0.000 0.991 124 E CA 1.922 58.381 56.400 0.098 0.000 0.799 124 E CB -0.098 29.648 29.700 0.076 0.000 0.748 124 E HN 0.607 nan 8.360 nan 0.000 0.449 125 T N 1.718 116.324 114.554 0.086 0.000 2.867 125 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 125 T C 1.734 176.498 174.700 0.106 0.000 1.057 125 T CA 0.991 63.144 62.100 0.088 0.000 1.136 125 T CB -0.199 68.721 68.868 0.087 0.000 0.874 125 T HN 0.136 nan 8.240 nan 0.000 0.466 126 L N 1.399 122.692 121.223 0.117 0.000 1.961 126 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 126 L C 2.193 179.107 176.870 0.074 0.000 1.075 126 L CA 1.614 56.512 54.840 0.098 0.000 0.749 126 L CB -1.052 41.055 42.059 0.080 0.000 0.890 126 L HN 0.182 nan 8.230 nan 0.000 0.433 127 L N -0.420 120.867 121.223 0.108 0.000 2.034 127 L HA -0.295 4.045 4.340 -0.000 0.000 0.217 127 L C 2.644 179.548 176.870 0.056 0.000 1.077 127 L CA 2.136 57.035 54.840 0.098 0.000 0.769 127 L CB -1.017 41.092 42.059 0.085 0.000 0.890 127 L HN 0.551 nan 8.230 nan 0.000 0.435 128 V N -2.240 117.706 119.914 0.054 0.000 2.488 128 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 128 V C 2.469 178.600 176.094 0.062 0.000 1.046 128 V CA 1.467 63.795 62.300 0.047 0.000 1.053 128 V CB -0.714 31.132 31.823 0.039 0.000 0.679 128 V HN 0.425 nan 8.190 nan 0.000 0.458 129 R N -0.022 120.522 120.500 0.074 0.000 2.293 129 R HA 0.075 4.415 4.340 -0.000 0.000 0.219 129 R C 1.783 178.132 176.300 0.082 0.000 1.091 129 R CA 1.337 57.490 56.100 0.088 0.000 1.004 129 R CB -0.283 30.096 30.300 0.131 0.000 0.865 129 R HN 0.627 nan 8.270 nan 0.000 0.469 130 L N -0.621 120.657 121.223 0.092 0.000 2.607 130 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 130 L C 2.187 179.177 176.870 0.200 0.000 1.123 130 L CA 0.188 55.130 54.840 0.169 0.000 0.890 130 L CB 0.075 42.330 42.059 0.326 0.000 1.103 130 L HN 0.190 nan 8.230 nan 0.000 0.468 131 A N 0.846 123.739 122.820 0.120 0.000 1.873 131 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 131 A C 1.959 179.578 177.584 0.057 0.000 1.186 131 A CA 1.314 53.406 52.037 0.092 0.000 0.616 131 A CB -0.438 18.594 19.000 0.054 0.000 0.823 131 A HN 0.305 nan 8.150 nan 0.000 0.442 132 A N -0.093 122.752 122.820 0.041 0.000 2.711 132 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 132 A C 0.402 177.986 177.584 -0.001 0.000 1.607 132 A CA 0.602 52.651 52.037 0.021 0.000 1.370 132 A CB -1.120 17.895 19.000 0.025 0.000 0.934 132 A HN 0.776 nan 8.150 nan 0.000 0.628 133 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 133 Q CB 0.000 28.654 28.738 -0.141 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481