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 1h1z_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAKIAPSMLS SDFANLAAEA DRMVRLGADW LHMDIMDGHF VPNLTIGAPV DATA SEQUENCE IQSLRKHTKA YLDCHLMVTN PSDYVEPLAK AGASGFTFHI EVSRDNWQEL DATA SEQUENCE IQSIKAKGMR PGVSLRPGTP VEEVFPLVEA ENPVELVLVM TVEPGFGGQK DATA SEQUENCE FMPEMMEKVR ALRKKYPSLD IEVDGGLGPS TIDVAASAGA NCIVAGSSIF DATA SEQUENCE GAAEPGEVIS ALRKSVEGSQ 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.511 177.584 -0.121 0.000 1.274 5 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 5 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 6 A N 1.799 124.540 122.820 -0.132 0.000 2.371 6 A HA 0.720 5.042 4.320 0.004 0.000 0.257 6 A C -0.193 177.228 177.584 -0.273 0.000 1.089 6 A CA -0.072 51.860 52.037 -0.174 0.000 0.794 6 A CB 0.302 19.221 19.000 -0.135 0.000 1.029 6 A HN 0.587 nan 8.150 nan 0.000 0.488 7 K N 2.437 122.618 120.400 -0.366 0.000 2.615 7 K HA 0.337 4.659 4.320 0.004 0.000 0.249 7 K C -1.572 174.747 176.600 -0.469 0.000 0.977 7 K CA -0.349 55.580 56.287 -0.596 0.000 0.833 7 K CB 1.576 33.408 32.500 -1.112 0.000 1.208 7 K HN 0.517 nan 8.250 nan 0.000 0.443 8 I N 2.435 122.792 120.570 -0.355 0.000 2.337 8 I HA 0.328 4.500 4.170 0.004 0.000 0.285 8 I C 0.087 176.114 176.117 -0.149 0.000 1.041 8 I CA -0.804 60.367 61.300 -0.215 0.000 1.199 8 I CB 0.803 38.712 38.000 -0.152 0.000 1.370 8 I HN 0.482 nan 8.210 nan 0.000 0.470 9 A N 9.159 131.930 122.820 -0.081 0.000 2.256 9 A HA 0.763 5.086 4.320 0.004 0.000 0.317 9 A C -2.559 175.097 177.584 0.120 0.000 1.318 9 A CA -1.431 50.673 52.037 0.112 0.000 0.894 9 A CB 0.537 19.741 19.000 0.340 0.000 1.165 9 A HN 0.336 nan 8.150 nan 0.000 0.525 10 P HA 0.101 nan 4.420 nan 0.000 0.271 10 P C -0.001 177.463 177.300 0.273 0.000 1.218 10 P CA 0.083 63.236 63.100 0.087 0.000 0.780 10 P CB 0.921 32.592 31.700 -0.049 0.000 0.901 11 S N 2.883 118.776 115.700 0.322 0.000 2.464 11 S HA 0.166 4.638 4.470 0.004 0.000 0.313 11 S C 1.347 176.154 174.600 0.344 0.000 1.078 11 S CA -0.495 57.921 58.200 0.360 0.000 1.096 11 S CB -0.562 62.818 63.200 0.300 0.000 1.032 11 S HN 0.209 nan 8.310 nan 0.000 0.498 12 M N 4.094 123.835 119.600 0.235 0.000 2.514 12 M HA -0.100 4.382 4.480 0.004 0.000 0.259 12 M C 1.567 177.629 176.300 -0.396 0.000 1.073 12 M CA 0.733 56.003 55.300 -0.051 0.000 1.049 12 M CB -1.440 31.152 32.600 -0.012 0.000 1.392 12 M HN 0.661 nan 8.290 nan 0.000 0.466 13 L N -0.212 120.929 121.223 -0.137 0.000 2.191 13 L HA -0.050 4.292 4.340 0.004 0.000 0.212 13 L C 1.669 178.386 176.870 -0.256 0.000 1.103 13 L CA 1.608 56.372 54.840 -0.127 0.000 0.769 13 L CB -0.526 41.593 42.059 0.100 0.000 0.908 13 L HN 0.129 nan 8.230 nan 0.000 0.438 14 S N -0.992 114.557 115.700 -0.251 0.000 2.597 14 S HA 0.184 4.656 4.470 0.004 0.000 0.224 14 S C 0.748 174.917 174.600 -0.718 0.000 0.955 14 S CA 0.262 58.315 58.200 -0.245 0.000 0.933 14 S CB -0.328 62.933 63.200 0.102 0.000 0.788 14 S HN 0.675 nan 8.310 nan 0.000 0.488 15 S N 0.833 115.843 115.700 -1.151 0.000 2.758 15 S HA 0.400 4.872 4.470 0.004 0.000 0.292 15 S C -0.520 173.656 174.600 -0.707 0.000 1.131 15 S CA -0.796 56.619 58.200 -1.310 0.000 0.997 15 S CB 0.630 62.946 63.200 -1.473 0.000 1.111 15 S HN 0.132 nan 8.310 nan 0.000 0.552 16 D N 0.176 120.303 120.400 -0.455 0.000 2.416 16 D HA 0.162 4.804 4.640 0.004 0.000 0.240 16 D C 0.243 176.446 176.300 -0.161 0.000 1.250 16 D CA -0.306 53.565 54.000 -0.215 0.000 0.967 16 D CB -0.592 40.142 40.800 -0.110 0.000 1.059 16 D HN 0.533 nan 8.370 nan 0.000 0.512 17 F N 2.135 122.023 119.950 -0.104 0.000 2.250 17 F HA -0.216 4.312 4.527 0.003 0.000 0.301 17 F C 2.456 178.222 175.800 -0.056 0.000 1.077 17 F CA 0.890 58.843 58.000 -0.077 0.000 1.348 17 F CB 0.248 39.213 39.000 -0.059 0.000 1.040 17 F HN 0.512 nan 8.300 nan 0.000 0.509 18 A N -0.836 122.069 122.820 0.141 0.000 2.121 18 A HA -0.117 4.206 4.320 0.004 0.000 0.218 18 A C 1.227 178.832 177.584 0.036 0.000 1.154 18 A CA 1.230 53.310 52.037 0.072 0.000 0.679 18 A CB -0.329 18.697 19.000 0.044 0.000 0.795 18 A HN 0.332 nan 8.150 nan 0.000 0.458 19 N N -0.297 118.415 118.700 0.020 0.000 2.497 19 N HA 0.268 5.010 4.740 0.004 0.000 0.284 19 N C 0.749 176.244 175.510 -0.024 0.000 1.459 19 N CA -0.110 52.933 53.050 -0.011 0.000 0.899 19 N CB 0.559 39.037 38.487 -0.014 0.000 1.316 19 N HN 0.329 nan 8.380 nan 0.000 0.500 20 L N 0.725 121.948 121.223 0.001 0.000 1.991 20 L HA -0.298 4.045 4.340 0.004 0.000 0.221 20 L C 2.532 179.388 176.870 -0.024 0.000 1.079 20 L CA 2.001 56.841 54.840 0.000 0.000 0.778 20 L CB -0.512 41.587 42.059 0.067 0.000 0.893 20 L HN 0.234 nan 8.230 nan 0.000 0.437 21 A N -0.292 122.472 122.820 -0.093 0.000 1.896 21 A HA -0.334 3.988 4.320 0.004 0.000 0.220 21 A C 2.452 180.010 177.584 -0.043 0.000 1.206 21 A CA 2.647 54.597 52.037 -0.145 0.000 0.647 21 A CB -1.056 17.695 19.000 -0.415 0.000 0.828 21 A HN 0.527 nan 8.150 nan 0.000 0.455 22 A N -0.756 122.043 122.820 -0.037 0.000 1.829 22 A HA -0.213 4.109 4.320 0.004 0.000 0.216 22 A C 1.897 179.502 177.584 0.035 0.000 1.207 22 A CA 1.874 53.913 52.037 0.005 0.000 0.622 22 A CB -0.807 18.194 19.000 0.002 0.000 0.846 22 A HN 0.518 nan 8.150 nan 0.000 0.447 23 E N -0.204 120.017 120.200 0.035 0.000 2.136 23 E HA -0.310 4.043 4.350 0.004 0.000 0.208 23 E C 2.325 179.004 176.600 0.132 0.000 1.035 23 E CA 1.574 58.028 56.400 0.090 0.000 0.838 23 E CB -0.799 28.912 29.700 0.019 0.000 0.748 23 E HN 0.603 nan 8.360 nan 0.000 0.459 24 A N 1.390 124.267 122.820 0.096 0.000 1.865 24 A HA -0.263 4.059 4.320 0.004 0.000 0.217 24 A C 2.046 179.692 177.584 0.104 0.000 1.191 24 A CA 2.210 54.315 52.037 0.113 0.000 0.623 24 A CB -0.816 18.240 19.000 0.094 0.000 0.826 24 A HN 0.353 nan 8.150 nan 0.000 0.444 25 D N -1.059 119.391 120.400 0.083 0.000 2.178 25 D HA -0.199 4.444 4.640 0.004 0.000 0.201 25 D C 2.067 178.407 176.300 0.068 0.000 0.980 25 D CA 1.419 55.464 54.000 0.076 0.000 0.842 25 D CB -0.088 40.752 40.800 0.068 0.000 0.948 25 D HN 0.499 nan 8.370 nan 0.000 0.472 26 R N -0.674 119.869 120.500 0.071 0.000 2.115 26 R HA -0.065 4.277 4.340 0.004 0.000 0.226 26 R C 1.858 178.187 176.300 0.048 0.000 1.100 26 R CA 0.946 57.082 56.100 0.060 0.000 0.980 26 R CB -0.042 30.302 30.300 0.072 0.000 0.875 26 R HN 0.178 nan 8.270 nan 0.000 0.445 27 M N 0.155 119.794 119.600 0.065 0.000 2.175 27 M HA -0.079 4.403 4.480 0.004 0.000 0.264 27 M C 2.181 178.498 176.300 0.029 0.000 1.063 27 M CA 1.065 56.381 55.300 0.027 0.000 1.119 27 M CB -0.453 32.180 32.600 0.054 0.000 1.377 27 M HN 0.077 nan 8.290 nan 0.000 0.415 28 V N -0.286 119.662 119.914 0.057 0.000 2.307 28 V HA -0.262 3.861 4.120 0.004 0.000 0.245 28 V C 2.511 178.626 176.094 0.035 0.000 1.045 28 V CA 1.773 64.108 62.300 0.057 0.000 1.024 28 V CB -0.728 31.139 31.823 0.074 0.000 0.651 28 V HN 0.374 nan 8.190 nan 0.000 0.449 29 R N -0.130 120.391 120.500 0.034 0.000 2.113 29 R HA -0.168 4.174 4.340 0.004 0.000 0.244 29 R C 2.069 178.374 176.300 0.008 0.000 1.142 29 R CA 1.825 57.939 56.100 0.023 0.000 0.953 29 R CB -0.419 29.896 30.300 0.025 0.000 0.860 29 R HN 0.453 nan 8.270 nan 0.000 0.438 30 L N -1.506 119.717 121.223 -0.001 0.000 2.552 30 L HA 0.138 4.481 4.340 0.004 0.000 0.227 30 L C 1.179 178.032 176.870 -0.029 0.000 1.146 30 L CA 0.712 55.540 54.840 -0.021 0.000 0.858 30 L CB 0.266 42.302 42.059 -0.040 0.000 0.969 30 L HN 0.699 nan 8.230 nan 0.000 0.451 31 G N -0.831 107.960 108.800 -0.016 0.000 2.227 31 G HA2 -0.159 3.803 3.960 0.004 0.000 0.168 31 G HA3 -0.159 3.803 3.960 0.004 0.000 0.168 31 G C 0.393 175.280 174.900 -0.022 0.000 1.006 31 G CA -0.255 44.831 45.100 -0.023 0.000 0.684 31 G HN 0.358 nan 8.290 nan 0.000 0.489 32 A N 0.786 123.603 122.820 -0.005 0.000 2.561 32 A HA 0.436 4.759 4.320 0.004 0.000 0.251 32 A C 1.280 178.896 177.584 0.053 0.000 1.062 32 A CA 1.198 53.246 52.037 0.019 0.000 0.761 32 A CB 0.178 19.213 19.000 0.058 0.000 0.986 32 A HN 0.260 nan 8.150 nan 0.000 0.510 33 D N 1.555 121.959 120.400 0.007 0.000 2.120 33 D HA -0.002 4.641 4.640 0.004 0.000 0.202 33 D C 0.126 176.611 176.300 0.308 0.000 0.972 33 D CA 1.258 55.262 54.000 0.006 0.000 0.837 33 D CB 0.137 40.759 40.800 -0.297 0.000 0.989 33 D HN 0.695 nan 8.370 nan 0.000 0.469 34 W N 0.043 121.384 121.300 0.068 0.000 3.017 34 W HA 0.550 5.213 4.660 0.004 0.000 0.341 34 W C -0.690 175.935 176.519 0.177 0.000 1.180 34 W CA -0.885 56.567 57.345 0.178 0.000 1.097 34 W CB 0.180 29.774 29.460 0.224 0.000 1.468 34 W HN -0.342 nan 8.180 nan 0.000 0.584 35 L N 1.758 123.262 121.223 0.470 0.000 2.342 35 L HA 0.254 4.596 4.340 0.004 0.000 0.276 35 L C -0.593 176.475 176.870 0.331 0.000 0.997 35 L CA -0.869 54.165 54.840 0.325 0.000 0.838 35 L CB 1.221 43.415 42.059 0.224 0.000 1.224 35 L HN 0.310 nan 8.230 nan 0.000 0.416 36 H N 4.987 124.209 119.070 0.253 0.000 2.800 36 H HA 0.367 4.926 4.556 0.004 0.000 0.291 36 H C -0.575 174.859 175.328 0.176 0.000 1.076 36 H CA -0.115 56.070 56.048 0.228 0.000 1.452 36 H CB 0.688 30.588 29.762 0.229 0.000 1.461 36 H HN 0.310 nan 8.280 nan 0.000 0.488 37 M N 4.525 124.003 119.600 -0.203 0.000 2.066 37 M HA 0.198 4.680 4.480 0.004 0.000 0.340 37 M C -0.745 175.433 176.300 -0.203 0.000 1.053 37 M CA -0.655 54.578 55.300 -0.112 0.000 0.983 37 M CB 1.081 33.641 32.600 -0.068 0.000 1.520 37 M HN 0.568 nan 8.290 nan 0.000 0.428 38 D N 4.555 124.911 120.400 -0.074 0.000 2.359 38 D HA 0.422 5.064 4.640 0.004 0.000 0.230 38 D C -0.184 176.049 176.300 -0.112 0.000 1.118 38 D CA -0.048 53.884 54.000 -0.114 0.000 0.844 38 D CB 1.500 42.290 40.800 -0.016 0.000 1.059 38 D HN 0.513 nan 8.370 nan 0.000 0.493 39 I N 3.339 123.795 120.570 -0.190 0.000 2.306 39 I HA 0.244 4.416 4.170 0.004 0.000 0.288 39 I C 0.176 176.171 176.117 -0.203 0.000 1.036 39 I CA -0.187 61.006 61.300 -0.179 0.000 1.221 39 I CB 0.455 38.320 38.000 -0.226 0.000 1.385 39 I HN 0.088 nan 8.210 nan 0.000 0.472 40 M N 5.338 124.855 119.600 -0.138 0.000 2.321 40 M HA 0.248 4.731 4.480 0.004 0.000 0.315 40 M C -0.195 176.077 176.300 -0.047 0.000 1.052 40 M CA -0.695 54.544 55.300 -0.103 0.000 0.936 40 M CB 1.928 34.460 32.600 -0.113 0.000 1.639 40 M HN 0.455 nan 8.290 nan 0.000 0.433 41 D N 0.389 120.790 120.400 0.001 0.000 2.342 41 D HA 0.205 4.848 4.640 0.004 0.000 0.221 41 D C 1.251 177.660 176.300 0.180 0.000 1.101 41 D CA 0.380 54.430 54.000 0.084 0.000 0.837 41 D CB 0.065 40.923 40.800 0.097 0.000 0.938 41 D HN 0.929 nan 8.370 nan 0.000 0.508 42 G N 0.150 109.006 108.800 0.094 0.000 2.257 42 G HA2 -0.429 3.534 3.960 0.004 0.000 0.267 42 G HA3 -0.429 3.534 3.960 0.004 0.000 0.267 42 G C 0.991 175.900 174.900 0.016 0.000 0.984 42 G CA 0.909 46.039 45.100 0.051 0.000 0.626 42 G HN 0.529 nan 8.290 nan 0.000 0.540 43 H N -2.014 117.081 119.070 0.041 0.000 2.476 43 H HA 0.381 4.940 4.556 0.003 0.000 0.292 43 H C 1.874 177.258 175.328 0.094 0.000 1.019 43 H CA 1.068 57.153 56.048 0.061 0.000 1.330 43 H CB -0.181 29.628 29.762 0.079 0.000 1.451 43 H HN 0.361 nan 8.280 nan 0.000 0.535 44 F N 1.277 121.263 119.950 0.060 0.000 2.416 44 F HA 0.157 4.686 4.527 0.003 0.000 0.296 44 F C 0.335 176.090 175.800 -0.074 0.000 1.099 44 F CA 0.171 58.159 58.000 -0.019 0.000 1.427 44 F CB 0.534 39.501 39.000 -0.056 0.000 1.079 44 F HN -0.092 nan 8.300 nan 0.000 0.536 45 V N -1.992 117.838 119.914 -0.139 0.000 2.808 45 V HA 0.448 4.570 4.120 0.004 0.000 0.308 45 V C -2.650 173.344 176.094 -0.167 0.000 1.099 45 V CA -2.023 60.121 62.300 -0.260 0.000 0.920 45 V CB 1.437 33.076 31.823 -0.307 0.000 1.014 45 V HN -0.048 nan 8.190 nan 0.000 0.425 46 P HA 0.097 nan 4.420 nan 0.000 0.238 46 P C -0.342 176.926 177.300 -0.054 0.000 1.649 46 P CA 0.842 63.912 63.100 -0.049 0.000 0.960 46 P CB -0.526 31.206 31.700 0.053 0.000 1.911 47 N N 0.464 119.088 118.700 -0.127 0.000 2.928 47 N HA 0.286 5.029 4.740 0.004 0.000 0.247 47 N C -1.966 173.497 175.510 -0.078 0.000 1.141 47 N CA -0.584 52.389 53.050 -0.128 0.000 0.977 47 N CB 1.489 39.704 38.487 -0.452 0.000 1.663 47 N HN 0.035 nan 8.380 nan 0.000 0.509 48 L N 3.287 124.495 121.223 -0.025 0.000 2.349 48 L HA 0.491 4.834 4.340 0.004 0.000 0.278 48 L C 0.972 177.820 176.870 -0.037 0.000 0.996 48 L CA -0.130 54.699 54.840 -0.019 0.000 0.825 48 L CB 1.670 43.736 42.059 0.012 0.000 1.243 48 L HN 0.905 nan 8.230 nan 0.000 0.412 49 T N 2.617 117.136 114.554 -0.059 0.000 3.610 49 T HA 0.400 4.752 4.350 0.004 0.000 0.209 49 T C 0.470 175.070 174.700 -0.167 0.000 0.889 49 T CA 0.118 62.166 62.100 -0.086 0.000 1.469 49 T CB 0.062 68.915 68.868 -0.025 0.000 1.557 49 T HN 0.515 nan 8.240 nan 0.000 0.431 50 I N -0.858 119.634 120.570 -0.130 0.000 2.969 50 I HA 0.887 5.060 4.170 0.004 0.000 0.307 50 I C -0.113 175.968 176.117 -0.059 0.000 1.149 50 I CA -1.495 59.723 61.300 -0.136 0.000 1.008 50 I CB 2.057 39.962 38.000 -0.158 0.000 1.232 50 I HN 0.572 nan 8.210 nan 0.000 0.435 51 G N 1.351 110.135 108.800 -0.026 0.000 3.209 51 G HA2 0.612 4.575 3.960 0.004 0.000 0.236 51 G HA3 0.612 4.575 3.960 0.004 0.000 0.236 51 G C 0.548 175.476 174.900 0.048 0.000 1.329 51 G CA -0.295 44.830 45.100 0.043 0.000 1.015 51 G HN 0.951 nan 8.290 nan 0.000 0.571 52 A N 0.326 123.203 122.820 0.094 0.000 1.849 52 A HA 0.022 4.345 4.320 0.004 0.000 0.217 52 A C 0.512 178.117 177.584 0.035 0.000 1.202 52 A CA 2.721 54.800 52.037 0.070 0.000 0.629 52 A CB -1.600 17.444 19.000 0.073 0.000 0.834 52 A HN 0.435 nan 8.150 nan 0.000 0.447 53 P HA -0.233 nan 4.420 nan 0.000 0.222 53 P C 1.674 178.983 177.300 0.016 0.000 1.159 53 P CA 2.282 65.390 63.100 0.012 0.000 0.920 53 P CB -0.283 31.418 31.700 0.001 0.000 0.793 54 V N -0.216 119.702 119.914 0.007 0.000 2.214 54 V HA -0.289 3.834 4.120 0.004 0.000 0.247 54 V C 2.413 178.528 176.094 0.035 0.000 1.051 54 V CA 2.031 64.338 62.300 0.012 0.000 1.003 54 V CB -1.428 30.389 31.823 -0.009 0.000 0.635 54 V HN 0.030 nan 8.190 nan 0.000 0.447 55 I N -0.122 120.467 120.570 0.032 0.000 2.147 55 I HA -0.410 3.762 4.170 0.004 0.000 0.245 55 I C 2.594 178.734 176.117 0.038 0.000 1.059 55 I CA 2.438 63.758 61.300 0.033 0.000 1.320 55 I CB -1.301 36.711 38.000 0.020 0.000 1.021 55 I HN 0.569 nan 8.210 nan 0.000 0.415 56 Q N 0.614 120.434 119.800 0.035 0.000 2.002 56 Q HA -0.208 4.134 4.340 0.004 0.000 0.204 56 Q C 2.367 178.399 176.000 0.053 0.000 0.988 56 Q CA 2.858 58.681 55.803 0.034 0.000 0.843 56 Q CB 0.025 28.778 28.738 0.026 0.000 0.908 56 Q HN 0.471 nan 8.270 nan 0.000 0.420 57 S N 0.840 116.578 115.700 0.064 0.000 2.387 57 S HA -0.182 4.291 4.470 0.004 0.000 0.230 57 S C 1.738 176.443 174.600 0.176 0.000 1.035 57 S CA 1.235 59.498 58.200 0.105 0.000 1.014 57 S CB -0.377 62.875 63.200 0.088 0.000 0.836 57 S HN 0.415 nan 8.310 nan 0.000 0.466 58 L N 1.908 123.207 121.223 0.126 0.000 2.156 58 L HA 0.116 4.458 4.340 0.004 0.000 0.208 58 L C 2.113 179.070 176.870 0.145 0.000 1.095 58 L CA 1.511 56.434 54.840 0.138 0.000 0.770 58 L CB -0.543 41.570 42.059 0.090 0.000 0.914 58 L HN 0.050 nan 8.230 nan 0.000 0.439 59 R N 0.407 120.963 120.500 0.093 0.000 2.148 59 R HA -0.084 4.259 4.340 0.004 0.000 0.227 59 R C 1.844 178.174 176.300 0.050 0.000 1.103 59 R CA 1.412 57.548 56.100 0.060 0.000 0.983 59 R CB -0.414 29.902 30.300 0.027 0.000 0.874 59 R HN 0.387 nan 8.270 nan 0.000 0.451 60 K N -0.793 119.637 120.400 0.049 0.000 2.525 60 K HA -0.024 4.298 4.320 0.004 0.000 0.192 60 K C 0.750 177.231 176.600 -0.199 0.000 1.029 60 K CA 0.685 56.933 56.287 -0.064 0.000 1.029 60 K CB 0.093 32.538 32.500 -0.092 0.000 0.814 60 K HN 0.428 nan 8.250 nan 0.000 0.503 61 H N -1.732 117.354 119.070 0.027 0.000 3.205 61 H HA 0.117 4.675 4.556 0.004 0.000 0.252 61 H C 0.140 175.490 175.328 0.036 0.000 1.015 61 H CA 0.372 56.439 56.048 0.031 0.000 1.192 61 H CB 1.574 31.357 29.762 0.035 0.000 1.474 61 H HN -0.088 nan 8.280 nan 0.000 0.484 62 T N 0.080 114.721 114.554 0.145 0.000 2.916 62 T HA 0.251 4.604 4.350 0.004 0.000 0.305 62 T C 0.190 174.936 174.700 0.077 0.000 1.119 62 T CA -0.588 61.575 62.100 0.106 0.000 1.008 62 T CB 2.121 71.058 68.868 0.114 0.000 1.129 62 T HN 0.053 nan 8.240 nan 0.000 0.480 63 K N 1.591 122.034 120.400 0.071 0.000 2.404 63 K HA 0.439 4.762 4.320 0.004 0.000 0.194 63 K C 1.003 177.653 176.600 0.083 0.000 1.023 63 K CA -0.211 56.114 56.287 0.063 0.000 1.094 63 K CB 0.320 32.854 32.500 0.057 0.000 0.841 63 K HN 0.644 nan 8.250 nan 0.000 0.523 64 A N 0.998 123.881 122.820 0.104 0.000 2.521 64 A HA -0.094 4.229 4.320 0.004 0.000 0.237 64 A C -0.534 177.138 177.584 0.147 0.000 1.087 64 A CA 0.027 52.154 52.037 0.151 0.000 0.777 64 A CB -0.137 18.960 19.000 0.162 0.000 1.035 64 A HN 0.358 nan 8.150 nan 0.000 0.510 65 Y N 0.878 121.214 120.300 0.060 0.000 2.436 65 Y HA 0.398 4.951 4.550 0.004 0.000 0.336 65 Y C -0.153 175.696 175.900 -0.085 0.000 1.049 65 Y CA 0.069 58.117 58.100 -0.086 0.000 1.294 65 Y CB 0.295 38.591 38.460 -0.272 0.000 1.179 65 Y HN 0.432 nan 8.280 nan 0.000 0.520 66 L N 6.961 127.952 121.223 -0.387 0.000 2.272 66 L HA 0.190 4.533 4.340 0.004 0.000 0.284 66 L C -0.541 176.100 176.870 -0.381 0.000 1.045 66 L CA -0.568 54.133 54.840 -0.231 0.000 0.842 66 L CB 0.523 42.488 42.059 -0.157 0.000 1.224 66 L HN 0.635 nan 8.230 nan 0.000 0.430 67 D N 2.586 122.914 120.400 -0.120 0.000 2.374 67 D HA 0.138 4.780 4.640 0.004 0.000 0.240 67 D C -0.562 175.669 176.300 -0.114 0.000 1.229 67 D CA -0.132 53.840 54.000 -0.046 0.000 0.895 67 D CB 0.447 41.461 40.800 0.356 0.000 1.046 67 D HN 0.376 nan 8.370 nan 0.000 0.498 68 C N 4.748 123.950 119.300 -0.163 0.000 2.303 68 C HA 0.238 4.701 4.460 0.004 0.000 0.341 68 C C 0.305 175.185 174.990 -0.183 0.000 1.244 68 C CA -0.795 58.102 59.018 -0.203 0.000 1.765 68 C CB -0.573 27.037 27.740 -0.216 0.000 2.379 68 C HN 0.609 nan 8.230 nan 0.000 0.530 69 H N 4.495 123.374 119.070 -0.318 0.000 2.741 69 H HA 0.258 4.817 4.556 0.005 0.000 0.282 69 H C -0.525 174.680 175.328 -0.205 0.000 1.122 69 H CA -0.862 55.068 56.048 -0.196 0.000 1.293 69 H CB 0.423 30.132 29.762 -0.088 0.000 1.415 69 H HN 0.540 nan 8.280 nan 0.000 0.472 70 L N 7.390 128.549 121.223 -0.106 0.000 2.356 70 L HA 0.118 4.461 4.340 0.004 0.000 0.282 70 L C 0.194 176.995 176.870 -0.116 0.000 1.132 70 L CA 0.316 54.995 54.840 -0.268 0.000 0.923 70 L CB 0.137 41.915 42.059 -0.469 0.000 1.278 70 L HN 0.835 nan 8.230 nan 0.000 0.436 71 M N 4.369 123.863 119.600 -0.177 0.000 3.512 71 M HA 0.205 4.688 4.480 0.004 0.000 0.231 71 M C -0.006 176.260 176.300 -0.058 0.000 1.345 71 M CA -0.194 55.106 55.300 0.001 0.000 1.504 71 M CB 0.275 32.879 32.600 0.006 0.000 1.074 71 M HN 0.368 nan 8.290 nan 0.000 0.615 72 V N -2.496 117.247 119.914 -0.284 0.000 3.164 72 V HA 0.661 4.783 4.120 0.004 0.000 0.313 72 V C 0.699 176.617 176.094 -0.294 0.000 1.188 72 V CA -0.296 61.858 62.300 -0.242 0.000 1.058 72 V CB 1.492 33.036 31.823 -0.466 0.000 1.110 72 V HN 0.534 nan 8.190 nan 0.000 0.453 73 T N -1.575 112.928 114.554 -0.085 0.000 3.033 73 T HA 0.080 4.433 4.350 0.004 0.000 0.248 73 T C 0.747 175.442 174.700 -0.008 0.000 1.040 73 T CA 0.815 62.882 62.100 -0.055 0.000 1.133 73 T CB -0.484 68.429 68.868 0.075 0.000 0.895 73 T HN 0.966 nan 8.240 nan 0.000 0.465 74 N N 2.599 121.343 118.700 0.073 0.000 3.228 74 N HA 0.228 4.970 4.740 0.004 0.000 0.289 74 N C -1.940 173.723 175.510 0.255 0.000 1.419 74 N CA -1.937 51.189 53.050 0.127 0.000 1.088 74 N CB 1.183 39.737 38.487 0.112 0.000 1.357 74 N HN 0.270 nan 8.380 nan 0.000 0.504 75 P HA -0.126 nan 4.420 nan 0.000 0.215 75 P C 1.163 178.663 177.300 0.334 0.000 1.157 75 P CA 1.071 64.330 63.100 0.265 0.000 0.868 75 P CB 0.229 32.042 31.700 0.189 0.000 0.788 76 S N 0.419 116.201 115.700 0.137 0.000 2.407 76 S HA -0.157 4.316 4.470 0.004 0.000 0.235 76 S C 1.403 176.038 174.600 0.059 0.000 1.036 76 S CA 1.639 59.859 58.200 0.033 0.000 1.013 76 S CB -1.036 62.145 63.200 -0.032 0.000 0.820 76 S HN 0.291 nan 8.310 nan 0.000 0.476 77 D N -0.499 119.959 120.400 0.096 0.000 2.363 77 D HA 0.024 4.666 4.640 0.004 0.000 0.226 77 D C 0.569 176.790 176.300 -0.132 0.000 1.020 77 D CA 0.639 54.618 54.000 -0.035 0.000 0.892 77 D CB 0.019 40.756 40.800 -0.106 0.000 0.900 77 D HN 0.506 nan 8.370 nan 0.000 0.531 78 Y N -0.604 119.756 120.300 0.100 0.000 2.444 78 Y HA 0.030 4.582 4.550 0.003 0.000 0.252 78 Y C 2.255 178.296 175.900 0.235 0.000 1.091 78 Y CA -0.129 58.063 58.100 0.153 0.000 1.276 78 Y CB 0.069 38.628 38.460 0.165 0.000 1.170 78 Y HN -0.204 nan 8.280 nan 0.000 0.517 79 V N 0.153 120.231 119.914 0.275 0.000 2.282 79 V HA -0.297 3.825 4.120 0.004 0.000 0.249 79 V C 2.435 178.525 176.094 -0.007 0.000 1.057 79 V CA 2.266 64.544 62.300 -0.036 0.000 1.032 79 V CB -0.340 31.290 31.823 -0.321 0.000 0.645 79 V HN 0.330 nan 8.190 nan 0.000 0.447 80 E N 0.073 120.261 120.200 -0.019 0.000 2.017 80 E HA -0.164 4.189 4.350 0.004 0.000 0.193 80 E C 0.410 177.010 176.600 0.001 0.000 0.997 80 E CA 2.108 58.491 56.400 -0.029 0.000 0.804 80 E CB -1.391 28.281 29.700 -0.048 0.000 0.757 80 E HN 0.450 nan 8.360 nan 0.000 0.448 81 P HA -0.104 nan 4.420 nan 0.000 0.215 81 P C 1.728 179.065 177.300 0.062 0.000 1.157 81 P CA 1.070 64.181 63.100 0.018 0.000 0.868 81 P CB -0.119 31.574 31.700 -0.012 0.000 0.788 82 L N -1.228 120.075 121.223 0.134 0.000 2.083 82 L HA -0.187 4.155 4.340 0.004 0.000 0.209 82 L C 2.411 179.337 176.870 0.095 0.000 1.083 82 L CA 1.541 56.468 54.840 0.146 0.000 0.752 82 L CB -1.153 41.068 42.059 0.269 0.000 0.899 82 L HN -0.020 nan 8.230 nan 0.000 0.433 83 A N 0.391 123.257 122.820 0.077 0.000 1.865 83 A HA -0.244 4.078 4.320 0.004 0.000 0.217 83 A C 2.336 179.926 177.584 0.010 0.000 1.191 83 A CA 1.829 53.881 52.037 0.026 0.000 0.623 83 A CB -0.407 18.588 19.000 -0.008 0.000 0.826 83 A HN 0.292 nan 8.150 nan 0.000 0.444 84 K N -0.459 119.946 120.400 0.008 0.000 2.063 84 K HA -0.113 4.209 4.320 0.004 0.000 0.208 84 K C 2.301 178.904 176.600 0.005 0.000 1.048 84 K CA 1.172 57.459 56.287 0.001 0.000 0.928 84 K CB -0.385 32.113 32.500 -0.003 0.000 0.713 84 K HN 0.454 nan 8.250 nan 0.000 0.442 85 A N 0.345 123.175 122.820 0.016 0.000 1.948 85 A HA -0.104 4.219 4.320 0.004 0.000 0.220 85 A C 1.605 179.194 177.584 0.008 0.000 1.177 85 A CA 1.952 53.999 52.037 0.017 0.000 0.636 85 A CB -0.590 18.427 19.000 0.029 0.000 0.815 85 A HN 0.519 nan 8.150 nan 0.000 0.449 86 G N -3.013 105.787 108.800 0.000 0.000 2.145 86 G HA2 0.278 4.240 3.960 0.004 0.000 0.145 86 G HA3 0.278 4.240 3.960 0.004 0.000 0.145 86 G C 0.230 175.101 174.900 -0.049 0.000 1.017 86 G CA 0.155 45.243 45.100 -0.019 0.000 0.682 86 G HN 1.531 nan 8.290 nan 0.000 0.504 87 A N 0.156 122.952 122.820 -0.041 0.000 2.498 87 A HA 0.703 5.026 4.320 0.004 0.000 0.239 87 A C 1.475 178.952 177.584 -0.178 0.000 1.068 87 A CA 1.283 53.264 52.037 -0.093 0.000 0.766 87 A CB 0.514 19.501 19.000 -0.021 0.000 1.003 87 A HN 0.890 nan 8.150 nan 0.000 0.497 88 S N 1.057 116.523 115.700 -0.390 0.000 2.427 88 S HA 0.242 4.714 4.470 0.004 0.000 0.224 88 S C 1.023 175.264 174.600 -0.597 0.000 1.047 88 S CA 0.806 58.634 58.200 -0.621 0.000 0.953 88 S CB 0.162 62.614 63.200 -1.248 0.000 0.824 88 S HN 1.171 nan 8.310 nan 0.000 0.502 89 G N 0.511 108.960 108.800 -0.585 0.000 2.530 89 G HA2 0.626 4.588 3.960 0.004 0.000 0.316 89 G HA3 0.626 4.588 3.960 0.004 0.000 0.316 89 G C -1.650 173.240 174.900 -0.018 0.000 1.298 89 G CA -0.522 44.440 45.100 -0.230 0.000 0.948 89 G HN 0.239 nan 8.290 nan 0.000 0.486 90 F N 2.255 122.182 119.950 -0.038 0.000 2.449 90 F HA 0.615 5.144 4.527 0.004 0.000 0.342 90 F C -0.139 175.720 175.800 0.098 0.000 1.127 90 F CA -0.437 57.582 58.000 0.031 0.000 0.975 90 F CB 2.211 41.240 39.000 0.049 0.000 1.146 90 F HN 0.335 nan 8.300 nan 0.000 0.444 91 T N 7.597 122.162 114.554 0.018 0.000 2.815 91 T HA 0.408 4.761 4.350 0.004 0.000 0.289 91 T C -0.685 174.027 174.700 0.021 0.000 1.000 91 T CA -0.338 61.789 62.100 0.046 0.000 0.958 91 T CB 0.423 69.255 68.868 -0.059 0.000 0.944 91 T HN 0.434 nan 8.240 nan 0.000 0.442 92 F N 0.377 120.349 119.950 0.037 0.000 2.461 92 F HA 0.662 5.191 4.527 0.004 0.000 0.332 92 F C 0.197 175.938 175.800 -0.098 0.000 1.073 92 F CA -1.256 56.754 58.000 0.017 0.000 1.017 92 F CB 0.876 39.985 39.000 0.181 0.000 1.301 92 F HN 0.377 nan 8.300 nan 0.000 0.492 93 H N 2.005 121.139 119.070 0.107 0.000 2.519 93 H HA 0.240 4.798 4.556 0.004 0.000 0.316 93 H C 0.884 176.268 175.328 0.092 0.000 1.065 93 H CA -0.259 55.798 56.048 0.014 0.000 1.264 93 H CB 2.046 31.765 29.762 -0.071 0.000 1.413 93 H HN 0.826 nan 8.280 nan 0.000 0.465 94 I N 3.771 124.409 120.570 0.114 0.000 2.300 94 I HA -0.289 3.884 4.170 0.004 0.000 0.252 94 I C 1.595 177.817 176.117 0.176 0.000 1.119 94 I CA 1.433 62.807 61.300 0.124 0.000 1.384 94 I CB 0.046 38.049 38.000 0.005 0.000 1.062 94 I HN 0.565 nan 8.210 nan 0.000 0.426 95 E N -0.011 120.321 120.200 0.220 0.000 2.023 95 E HA -0.195 4.157 4.350 0.004 0.000 0.196 95 E C 2.246 178.950 176.600 0.173 0.000 1.003 95 E CA 2.287 58.812 56.400 0.208 0.000 0.809 95 E CB -0.737 29.149 29.700 0.310 0.000 0.755 95 E HN 0.538 nan 8.360 nan 0.000 0.449 96 V N -0.851 119.139 119.914 0.128 0.000 3.406 96 V HA 0.047 4.170 4.120 0.004 0.000 0.263 96 V C 1.611 177.776 176.094 0.118 0.000 1.172 96 V CA 1.182 63.528 62.300 0.077 0.000 1.140 96 V CB -0.290 31.492 31.823 -0.068 0.000 0.784 96 V HN 0.243 nan 8.190 nan 0.000 0.467 97 S N -0.314 115.509 115.700 0.204 0.000 2.671 97 S HA 0.253 4.726 4.470 0.004 0.000 0.220 97 S C 0.838 175.609 174.600 0.285 0.000 0.951 97 S CA -0.400 57.958 58.200 0.263 0.000 0.932 97 S CB -0.716 62.812 63.200 0.546 0.000 0.777 97 S HN 0.635 nan 8.310 nan 0.000 0.508 98 R N 1.782 122.417 120.500 0.224 0.000 2.404 98 R HA 0.212 4.555 4.340 0.004 0.000 0.315 98 R C 0.202 176.628 176.300 0.211 0.000 1.032 98 R CA 0.787 57.030 56.100 0.237 0.000 0.992 98 R CB -0.001 30.395 30.300 0.161 0.000 0.959 98 R HN 0.436 nan 8.270 nan 0.000 0.428 99 D N 1.909 122.483 120.400 0.289 0.000 2.765 99 D HA -0.137 4.505 4.640 0.004 0.000 0.189 99 D C -0.711 175.577 176.300 -0.021 0.000 0.939 99 D CA 1.467 55.543 54.000 0.127 0.000 0.998 99 D CB -1.136 39.711 40.800 0.077 0.000 1.044 99 D HN 0.766 nan 8.370 nan 0.000 0.457 100 N N -0.333 118.363 118.700 -0.007 0.000 2.036 100 N HA 0.167 4.909 4.740 0.004 0.000 0.228 100 N C 1.473 176.889 175.510 -0.157 0.000 1.368 100 N CA -0.064 52.903 53.050 -0.139 0.000 0.846 100 N CB -0.515 37.917 38.487 -0.091 0.000 1.145 100 N HN 0.372 nan 8.380 nan 0.000 0.502 101 W N 1.428 122.716 121.300 -0.020 0.000 2.308 101 W HA -0.220 4.442 4.660 0.004 0.000 0.301 101 W C 1.004 177.517 176.519 -0.011 0.000 1.220 101 W CA 0.977 58.329 57.345 0.012 0.000 1.240 101 W CB -0.976 28.613 29.460 0.214 0.000 1.142 101 W HN 0.196 nan 8.180 nan 0.000 0.521 102 Q N 0.645 120.088 119.800 -0.594 0.000 2.050 102 Q HA -0.214 4.128 4.340 0.004 0.000 0.202 102 Q C 2.427 178.277 176.000 -0.250 0.000 0.980 102 Q CA 2.151 57.655 55.803 -0.498 0.000 0.840 102 Q CB -0.392 27.849 28.738 -0.829 0.000 0.898 102 Q HN 0.437 nan 8.270 nan 0.000 0.424 103 E N 0.190 120.230 120.200 -0.267 0.000 2.072 103 E HA -0.186 4.167 4.350 0.004 0.000 0.190 103 E C 1.972 178.461 176.600 -0.185 0.000 0.982 103 E CA 0.448 56.733 56.400 -0.193 0.000 0.803 103 E CB 0.079 29.672 29.700 -0.178 0.000 0.755 103 E HN 0.157 nan 8.360 nan 0.000 0.453 104 L N 1.382 122.468 121.223 -0.227 0.000 1.976 104 L HA -0.180 4.163 4.340 0.004 0.000 0.209 104 L C 2.176 178.871 176.870 -0.291 0.000 1.071 104 L CA 1.675 56.318 54.840 -0.327 0.000 0.746 104 L CB -0.551 41.180 42.059 -0.547 0.000 0.890 104 L HN 0.212 nan 8.230 nan 0.000 0.432 105 I N -0.772 119.701 120.570 -0.163 0.000 2.315 105 I HA -0.368 3.804 4.170 0.004 0.000 0.251 105 I C 2.461 178.558 176.117 -0.034 0.000 1.125 105 I CA 1.423 62.732 61.300 0.015 0.000 1.392 105 I CB -0.450 37.667 38.000 0.196 0.000 1.065 105 I HN 0.477 nan 8.210 nan 0.000 0.424 106 Q N 0.075 119.832 119.800 -0.071 0.000 2.083 106 Q HA -0.105 4.237 4.340 0.004 0.000 0.198 106 Q C 2.470 178.408 176.000 -0.102 0.000 0.969 106 Q CA 1.610 57.371 55.803 -0.070 0.000 0.838 106 Q CB -0.075 28.618 28.738 -0.075 0.000 0.900 106 Q HN 0.453 nan 8.270 nan 0.000 0.436 107 S N 1.234 116.844 115.700 -0.149 0.000 2.356 107 S HA -0.141 4.332 4.470 0.004 0.000 0.223 107 S C 2.035 176.511 174.600 -0.207 0.000 1.032 107 S CA 1.074 59.170 58.200 -0.173 0.000 1.005 107 S CB -0.296 62.779 63.200 -0.209 0.000 0.867 107 S HN 0.268 nan 8.310 nan 0.000 0.449 108 I N 1.345 121.748 120.570 -0.277 0.000 2.099 108 I HA -0.242 3.930 4.170 0.004 0.000 0.239 108 I C 2.596 178.626 176.117 -0.145 0.000 1.066 108 I CA 1.351 62.461 61.300 -0.316 0.000 1.324 108 I CB -0.408 37.405 38.000 -0.312 0.000 1.037 108 I HN 0.172 nan 8.210 nan 0.000 0.401 109 K N 1.684 122.037 120.400 -0.079 0.000 2.020 109 K HA -0.159 4.163 4.320 0.004 0.000 0.212 109 K C 1.997 178.573 176.600 -0.041 0.000 1.050 109 K CA 1.999 58.268 56.287 -0.030 0.000 0.929 109 K CB -0.708 31.790 32.500 -0.004 0.000 0.714 109 K HN 0.316 nan 8.250 nan 0.000 0.443 110 A N 0.258 123.044 122.820 -0.055 0.000 2.234 110 A HA -0.127 4.195 4.320 0.004 0.000 0.216 110 A C 1.473 179.025 177.584 -0.054 0.000 1.167 110 A CA 1.410 53.416 52.037 -0.050 0.000 0.698 110 A CB -0.328 18.637 19.000 -0.058 0.000 0.779 110 A HN 0.155 nan 8.150 nan 0.000 0.475 111 K N -1.835 118.525 120.400 -0.067 0.000 2.353 111 K HA 0.203 4.526 4.320 0.004 0.000 0.195 111 K C 1.124 177.700 176.600 -0.041 0.000 1.031 111 K CA 0.737 56.988 56.287 -0.061 0.000 1.079 111 K CB 0.298 32.745 32.500 -0.088 0.000 0.857 111 K HN 0.738 nan 8.250 nan 0.000 0.535 112 G N 1.463 110.244 108.800 -0.032 0.000 2.159 112 G HA2 -0.236 3.727 3.960 0.004 0.000 0.227 112 G HA3 -0.236 3.727 3.960 0.004 0.000 0.227 112 G C 0.087 174.978 174.900 -0.015 0.000 0.986 112 G CA -0.001 45.088 45.100 -0.017 0.000 0.651 112 G HN 0.192 nan 8.290 nan 0.000 0.523 113 M N 0.177 119.766 119.600 -0.018 0.000 2.363 113 M HA 0.435 4.917 4.480 0.004 0.000 0.343 113 M C 0.679 176.998 176.300 0.032 0.000 1.165 113 M CA -0.747 54.551 55.300 -0.004 0.000 1.046 113 M CB 1.581 34.197 32.600 0.026 0.000 1.648 113 M HN 0.145 nan 8.290 nan 0.000 0.452 114 R N 4.293 124.822 120.500 0.047 0.000 2.351 114 R HA 0.241 4.583 4.340 0.004 0.000 0.318 114 R C -2.361 174.020 176.300 0.136 0.000 1.055 114 R CA -1.205 54.952 56.100 0.094 0.000 0.968 114 R CB 0.370 30.750 30.300 0.133 0.000 0.974 114 R HN 0.293 nan 8.270 nan 0.000 0.439 115 P HA 0.236 nan 4.420 nan 0.000 0.285 115 P C -0.802 176.622 177.300 0.206 0.000 1.259 115 P CA -0.220 63.022 63.100 0.237 0.000 0.794 115 P CB 1.869 33.699 31.700 0.217 0.000 0.940 116 G N 0.809 109.737 108.800 0.212 0.000 2.694 116 G HA2 0.579 4.541 3.960 0.004 0.000 0.290 116 G HA3 0.579 4.541 3.960 0.004 0.000 0.290 116 G C -1.730 172.981 174.900 -0.315 0.000 1.386 116 G CA -0.672 44.429 45.100 0.001 0.000 0.872 116 G HN 0.520 nan 8.290 nan 0.000 0.475 117 V N -0.753 118.881 119.914 -0.466 0.000 3.078 117 V HA 0.897 5.020 4.120 0.004 0.000 0.311 117 V C -0.711 175.078 176.094 -0.509 0.000 1.138 117 V CA -0.304 61.509 62.300 -0.811 0.000 1.007 117 V CB 2.208 33.541 31.823 -0.816 0.000 1.045 117 V HN 1.246 nan 8.190 nan 0.000 0.432 118 S N 4.305 119.671 115.700 -0.556 0.000 2.595 118 S HA 0.833 5.305 4.470 0.004 0.000 0.281 118 S C -1.490 172.972 174.600 -0.230 0.000 1.117 118 S CA -0.652 57.274 58.200 -0.457 0.000 0.873 118 S CB 1.678 64.438 63.200 -0.733 0.000 1.108 118 S HN 1.309 nan 8.310 nan 0.000 0.477 119 L N 1.449 122.649 121.223 -0.039 0.000 2.439 119 L HA 0.703 5.046 4.340 0.004 0.000 0.270 119 L C -0.102 176.858 176.870 0.150 0.000 0.972 119 L CA -1.093 53.810 54.840 0.105 0.000 0.836 119 L CB 1.517 43.584 42.059 0.014 0.000 1.255 119 L HN 0.576 nan 8.230 nan 0.000 0.404 120 R N 2.329 122.955 120.500 0.210 0.000 2.924 120 R HA 0.080 4.423 4.340 0.004 0.000 0.272 120 R C -1.538 174.788 176.300 0.045 0.000 1.012 120 R CA -0.834 55.335 56.100 0.115 0.000 1.171 120 R CB 0.059 30.386 30.300 0.044 0.000 1.086 120 R HN 0.494 nan 8.270 nan 0.000 0.489 121 P HA -0.167 nan 4.420 nan 0.000 0.213 121 P C 0.824 178.115 177.300 -0.014 0.000 1.170 121 P CA 1.581 64.671 63.100 -0.016 0.000 0.902 121 P CB -0.074 31.607 31.700 -0.032 0.000 0.789 122 G N -1.358 107.434 108.800 -0.013 0.000 3.262 122 G HA2 -0.010 3.953 3.960 0.004 0.000 0.222 122 G HA3 -0.010 3.953 3.960 0.004 0.000 0.222 122 G C -0.141 174.755 174.900 -0.007 0.000 1.269 122 G CA 0.265 45.358 45.100 -0.013 0.000 1.032 122 G HN 0.201 nan 8.290 nan 0.000 0.502 123 T N 2.122 116.675 114.554 -0.003 0.000 2.842 123 T HA 0.396 4.748 4.350 0.004 0.000 0.308 123 T C -2.529 172.152 174.700 -0.031 0.000 1.041 123 T CA -1.071 61.025 62.100 -0.006 0.000 0.964 123 T CB 2.072 70.952 68.868 0.020 0.000 0.972 123 T HN -0.105 nan 8.240 nan 0.000 0.460 124 P HA -0.070 nan 4.420 nan 0.000 0.259 124 P C 1.168 178.396 177.300 -0.119 0.000 1.155 124 P CA 0.182 63.236 63.100 -0.077 0.000 0.759 124 P CB 0.510 32.156 31.700 -0.090 0.000 0.753 125 V N 3.937 123.791 119.914 -0.101 0.000 2.392 125 V HA -0.300 3.822 4.120 0.004 0.000 0.249 125 V C 1.664 177.523 176.094 -0.392 0.000 1.059 125 V CA 2.186 64.427 62.300 -0.097 0.000 1.051 125 V CB -0.827 31.034 31.823 0.062 0.000 0.658 125 V HN 0.519 nan 8.190 nan 0.000 0.455 126 E N 0.266 120.082 120.200 -0.640 0.000 2.147 126 E HA -0.289 4.064 4.350 0.004 0.000 0.199 126 E C 2.039 178.074 176.600 -0.941 0.000 1.005 126 E CA 1.881 57.506 56.400 -1.292 0.000 0.810 126 E CB -0.404 28.908 29.700 -0.647 0.000 0.736 126 E HN 0.724 nan 8.360 nan 0.000 0.460 127 E N -0.097 119.823 120.200 -0.467 0.000 2.339 127 E HA -0.181 4.172 4.350 0.004 0.000 0.201 127 E C 1.793 178.215 176.600 -0.297 0.000 1.015 127 E CA 1.339 57.556 56.400 -0.306 0.000 0.841 127 E CB -0.065 29.522 29.700 -0.188 0.000 0.754 127 E HN 0.397 nan 8.360 nan 0.000 0.508 128 V N -3.472 116.288 119.914 -0.256 0.000 3.431 128 V HA 0.008 4.130 4.120 0.004 0.000 0.253 128 V C 1.882 177.988 176.094 0.020 0.000 1.184 128 V CA 0.319 62.532 62.300 -0.145 0.000 1.104 128 V CB -0.823 30.957 31.823 -0.072 0.000 0.799 128 V HN 0.170 nan 8.190 nan 0.000 0.462 129 F N 1.477 121.361 119.950 -0.110 0.000 2.087 129 F HA -0.136 4.393 4.527 0.004 0.000 0.299 129 F C 0.323 176.083 175.800 -0.066 0.000 1.100 129 F CA 1.676 59.676 58.000 0.000 0.000 1.226 129 F CB -1.989 37.075 39.000 0.107 0.000 0.983 129 F HN 0.324 nan 8.300 nan 0.000 0.479 130 P HA -0.180 nan 4.420 nan 0.000 0.216 130 P C 1.506 178.663 177.300 -0.239 0.000 1.153 130 P CA 1.306 64.346 63.100 -0.101 0.000 0.858 130 P CB -0.035 31.509 31.700 -0.260 0.000 0.789 131 L N -1.739 119.196 121.223 -0.480 0.000 2.217 131 L HA -0.077 4.266 4.340 0.004 0.000 0.211 131 L C 2.133 178.979 176.870 -0.041 0.000 1.107 131 L CA 1.422 56.075 54.840 -0.312 0.000 0.783 131 L CB -1.185 40.670 42.059 -0.340 0.000 0.919 131 L HN -0.140 nan 8.230 nan 0.000 0.442 132 V N -1.495 118.365 119.914 -0.090 0.000 3.129 132 V HA -0.071 4.052 4.120 0.004 0.000 0.259 132 V C 1.874 177.963 176.094 -0.008 0.000 1.116 132 V CA 0.875 63.081 62.300 -0.158 0.000 1.127 132 V CB -0.346 31.156 31.823 -0.535 0.000 0.742 132 V HN 0.442 nan 8.190 nan 0.000 0.474 133 E N 0.237 120.496 120.200 0.098 0.000 2.460 133 E HA 0.348 4.701 4.350 0.004 0.000 0.200 133 E C 1.247 177.945 176.600 0.165 0.000 1.011 133 E CA 0.323 56.818 56.400 0.159 0.000 0.912 133 E CB 0.373 30.186 29.700 0.189 0.000 0.953 133 E HN 0.577 nan 8.360 nan 0.000 0.494 134 A N 1.583 124.532 122.820 0.215 0.000 2.504 134 A HA -0.112 4.210 4.320 0.004 0.000 0.242 134 A C 1.250 178.929 177.584 0.157 0.000 1.100 134 A CA 0.096 52.281 52.037 0.248 0.000 0.786 134 A CB 0.295 19.539 19.000 0.407 0.000 1.050 134 A HN 0.042 nan 8.150 nan 0.000 0.512 135 E N 0.415 120.688 120.200 0.122 0.000 2.038 135 E HA -0.157 4.195 4.350 0.004 0.000 0.195 135 E C 0.104 176.751 176.600 0.078 0.000 1.000 135 E CA 1.650 58.098 56.400 0.080 0.000 0.803 135 E CB -0.277 29.454 29.700 0.052 0.000 0.750 135 E HN 0.729 nan 8.360 nan 0.000 0.448 136 N N 1.875 120.626 118.700 0.085 0.000 2.816 136 N HA 0.181 4.923 4.740 0.004 0.000 0.236 136 N C -2.534 173.053 175.510 0.129 0.000 1.076 136 N CA -0.999 52.099 53.050 0.080 0.000 0.902 136 N CB 1.675 40.191 38.487 0.049 0.000 1.149 136 N HN 0.062 nan 8.380 nan 0.000 0.506 137 P HA 0.173 nan 4.420 nan 0.000 0.284 137 P C -0.100 177.280 177.300 0.133 0.000 1.287 137 P CA -0.552 62.637 63.100 0.148 0.000 0.824 137 P CB 1.098 32.860 31.700 0.102 0.000 1.180 138 V N -1.738 118.250 119.914 0.124 0.000 2.881 138 V HA 0.262 4.384 4.120 0.004 0.000 0.303 138 V C 0.859 176.981 176.094 0.047 0.000 1.070 138 V CA 0.101 62.465 62.300 0.106 0.000 1.074 138 V CB 0.072 31.923 31.823 0.046 0.000 1.012 138 V HN 0.520 nan 8.190 nan 0.000 0.482 139 E N 2.026 122.262 120.200 0.059 0.000 2.498 139 E HA 0.481 4.833 4.350 0.004 0.000 0.203 139 E C -0.153 176.473 176.600 0.043 0.000 1.013 139 E CA 0.044 56.475 56.400 0.051 0.000 0.927 139 E CB 0.879 30.627 29.700 0.079 0.000 1.012 139 E HN 0.722 nan 8.360 nan 0.000 0.482 140 L N -0.509 120.727 121.223 0.021 0.000 2.556 140 L HA 0.492 4.834 4.340 0.004 0.000 0.257 140 L C -1.845 174.992 176.870 -0.054 0.000 0.955 140 L CA -0.921 53.930 54.840 0.018 0.000 0.850 140 L CB 1.807 43.928 42.059 0.103 0.000 1.398 140 L HN -0.307 nan 8.230 nan 0.000 0.412 141 V N 4.193 124.065 119.914 -0.070 0.000 2.531 141 V HA 0.450 4.573 4.120 0.004 0.000 0.301 141 V C -0.723 175.312 176.094 -0.099 0.000 1.034 141 V CA -0.500 61.728 62.300 -0.118 0.000 0.865 141 V CB 1.808 33.557 31.823 -0.124 0.000 0.995 141 V HN 0.575 nan 8.190 nan 0.000 0.424 142 L N 6.772 127.906 121.223 -0.149 0.000 2.282 142 L HA 0.644 4.987 4.340 0.004 0.000 0.288 142 L C -0.401 176.392 176.870 -0.129 0.000 1.033 142 L CA 0.106 54.856 54.840 -0.150 0.000 0.807 142 L CB 1.645 43.553 42.059 -0.252 0.000 1.209 142 L HN 0.434 nan 8.230 nan 0.000 0.423 143 V N 6.721 126.588 119.914 -0.080 0.000 2.311 143 V HA 0.302 4.425 4.120 0.004 0.000 0.275 143 V C 0.380 176.452 176.094 -0.036 0.000 1.022 143 V CA -0.701 61.569 62.300 -0.049 0.000 0.830 143 V CB 1.019 32.822 31.823 -0.033 0.000 1.012 143 V HN 0.710 nan 8.190 nan 0.000 0.452 144 M N 4.249 123.848 119.600 -0.002 0.000 2.327 144 M HA 0.050 4.532 4.480 0.004 0.000 0.353 144 M C 1.336 177.618 176.300 -0.030 0.000 1.539 144 M CA 0.493 55.810 55.300 0.028 0.000 1.039 144 M CB 0.315 32.972 32.600 0.096 0.000 1.967 144 M HN 0.799 nan 8.290 nan 0.000 0.459 145 T N 0.057 114.580 114.554 -0.050 0.000 3.086 145 T HA 0.411 4.763 4.350 0.004 0.000 0.250 145 T C 0.484 175.090 174.700 -0.157 0.000 1.074 145 T CA -0.084 61.913 62.100 -0.172 0.000 0.988 145 T CB -0.485 68.258 68.868 -0.208 0.000 0.988 145 T HN 0.582 nan 8.240 nan 0.000 0.530 146 V N -3.843 116.041 119.914 -0.051 0.000 3.232 146 V HA 0.631 4.753 4.120 0.004 0.000 0.303 146 V C -1.507 174.586 176.094 -0.001 0.000 1.311 146 V CA -1.474 60.813 62.300 -0.022 0.000 1.061 146 V CB 1.913 33.753 31.823 0.028 0.000 1.085 146 V HN -0.121 nan 8.190 nan 0.000 0.447 147 E N 3.514 123.715 120.200 0.001 0.000 2.265 147 E HA 0.317 4.670 4.350 0.004 0.000 0.272 147 E C -2.439 174.156 176.600 -0.009 0.000 1.067 147 E CA -1.819 54.574 56.400 -0.012 0.000 0.900 147 E CB 0.917 30.611 29.700 -0.010 0.000 1.017 147 E HN 0.669 nan 8.360 nan 0.000 0.431 148 P HA -0.006 nan 4.420 nan 0.000 0.261 148 P C 0.384 177.590 177.300 -0.158 0.000 1.183 148 P CA 0.446 63.509 63.100 -0.063 0.000 0.761 148 P CB 1.066 32.715 31.700 -0.085 0.000 0.785 149 G N 2.564 111.235 108.800 -0.216 0.000 4.399 149 G HA2 0.125 4.088 3.960 0.004 0.000 0.159 149 G HA3 0.125 4.088 3.960 0.004 0.000 0.159 149 G C -0.977 173.352 174.900 -0.952 0.000 1.458 149 G CA -0.320 44.441 45.100 -0.566 0.000 0.942 149 G HN 0.418 nan 8.290 nan 0.000 0.306 150 F N 1.107 121.069 119.950 0.019 0.000 2.613 150 F HA 0.708 5.236 4.527 0.003 0.000 0.310 150 F C 0.674 176.504 175.800 0.050 0.000 1.085 150 F CA -0.678 57.343 58.000 0.035 0.000 0.945 150 F CB 1.506 40.520 39.000 0.024 0.000 1.298 150 F HN 0.421 nan 8.300 nan 0.000 0.455 151 G N -0.285 108.654 108.800 0.231 0.000 2.483 151 G HA2 0.432 4.395 3.960 0.004 0.000 0.248 151 G HA3 0.432 4.395 3.960 0.004 0.000 0.248 151 G C 0.711 175.705 174.900 0.156 0.000 1.248 151 G CA 0.176 45.377 45.100 0.168 0.000 0.838 151 G HN 1.599 nan 8.290 nan 0.000 0.566 152 G N 0.063 108.939 108.800 0.126 0.000 2.168 152 G HA2 -0.201 3.762 3.960 0.004 0.000 0.197 152 G HA3 -0.201 3.762 3.960 0.004 0.000 0.197 152 G C 0.320 175.276 174.900 0.093 0.000 0.997 152 G CA 0.296 45.456 45.100 0.101 0.000 0.658 152 G HN 0.802 nan 8.290 nan 0.000 0.513 153 Q N -0.014 119.849 119.800 0.106 0.000 2.237 153 Q HA 0.503 4.846 4.340 0.004 0.000 0.219 153 Q C 0.247 176.304 176.000 0.095 0.000 0.999 153 Q CA -0.398 55.459 55.803 0.092 0.000 0.959 153 Q CB 0.775 29.568 28.738 0.092 0.000 1.173 153 Q HN 0.283 nan 8.270 nan 0.000 0.527 154 K N 1.258 121.707 120.400 0.082 0.000 2.339 154 K HA 0.097 4.419 4.320 0.004 0.000 0.286 154 K C -0.443 176.233 176.600 0.126 0.000 1.050 154 K CA -0.207 56.142 56.287 0.103 0.000 0.956 154 K CB 0.299 32.843 32.500 0.074 0.000 0.990 154 K HN 0.369 nan 8.250 nan 0.000 0.475 155 F N 3.557 123.518 119.950 0.017 0.000 2.629 155 F HA -0.084 4.445 4.527 0.004 0.000 0.377 155 F C 0.157 175.964 175.800 0.012 0.000 1.101 155 F CA 0.637 58.645 58.000 0.014 0.000 1.301 155 F CB 0.292 39.296 39.000 0.007 0.000 1.062 155 F HN 0.415 nan 8.300 nan 0.000 0.583 156 M N 9.186 128.400 119.600 -0.643 0.000 2.060 156 M HA 0.203 4.685 4.480 0.004 0.000 0.342 156 M C -1.862 174.081 176.300 -0.596 0.000 1.031 156 M CA -1.530 53.515 55.300 -0.425 0.000 0.981 156 M CB 1.282 33.721 32.600 -0.268 0.000 1.376 156 M HN 0.392 nan 8.290 nan 0.000 0.397 157 P HA -0.232 nan 4.420 nan 0.000 0.218 157 P C 1.207 178.466 177.300 -0.068 0.000 1.148 157 P CA 1.255 64.330 63.100 -0.041 0.000 0.822 157 P CB -0.005 31.790 31.700 0.157 0.000 0.784 158 E N -0.269 119.885 120.200 -0.077 0.000 2.097 158 E HA -0.224 4.129 4.350 0.004 0.000 0.196 158 E C 1.640 178.201 176.600 -0.065 0.000 1.000 158 E CA 1.441 57.810 56.400 -0.051 0.000 0.804 158 E CB -1.336 28.336 29.700 -0.047 0.000 0.740 158 E HN 0.197 nan 8.360 nan 0.000 0.454 159 M N 0.158 119.686 119.600 -0.120 0.000 2.426 159 M HA -0.070 4.412 4.480 0.004 0.000 0.261 159 M C 2.082 178.344 176.300 -0.064 0.000 1.068 159 M CA 0.953 56.189 55.300 -0.106 0.000 1.066 159 M CB -0.854 31.645 32.600 -0.169 0.000 1.399 159 M HN 0.154 nan 8.290 nan 0.000 0.449 160 M N -0.306 119.266 119.600 -0.047 0.000 2.279 160 M HA -0.147 4.335 4.480 0.004 0.000 0.264 160 M C 1.718 178.028 176.300 0.017 0.000 1.062 160 M CA 1.172 56.478 55.300 0.010 0.000 1.099 160 M CB -1.121 31.511 32.600 0.052 0.000 1.394 160 M HN 0.188 nan 8.290 nan 0.000 0.426 161 E N 0.815 121.021 120.200 0.011 0.000 2.160 161 E HA -0.166 4.186 4.350 0.004 0.000 0.195 161 E C 1.922 178.544 176.600 0.037 0.000 0.991 161 E CA 1.141 57.554 56.400 0.022 0.000 0.810 161 E CB -0.198 29.512 29.700 0.016 0.000 0.742 161 E HN 0.543 nan 8.360 nan 0.000 0.466 162 K N -0.015 120.404 120.400 0.032 0.000 2.103 162 K HA -0.029 4.294 4.320 0.004 0.000 0.204 162 K C 2.225 178.862 176.600 0.062 0.000 1.052 162 K CA 0.853 57.174 56.287 0.056 0.000 0.945 162 K CB 0.033 32.553 32.500 0.033 0.000 0.722 162 K HN -0.057 nan 8.250 nan 0.000 0.443 163 V N 1.516 121.453 119.914 0.037 0.000 2.237 163 V HA -0.253 3.869 4.120 0.004 0.000 0.245 163 V C 2.300 178.417 176.094 0.039 0.000 1.046 163 V CA 1.647 63.968 62.300 0.035 0.000 1.007 163 V CB -0.526 31.314 31.823 0.029 0.000 0.638 163 V HN 0.270 nan 8.190 nan 0.000 0.445 164 R N -0.020 120.501 120.500 0.035 0.000 2.094 164 R HA -0.221 4.122 4.340 0.004 0.000 0.239 164 R C 2.494 178.812 176.300 0.029 0.000 1.137 164 R CA 1.755 57.870 56.100 0.026 0.000 0.943 164 R CB -0.829 29.485 30.300 0.023 0.000 0.850 164 R HN 0.548 nan 8.270 nan 0.000 0.433 165 A N 1.386 124.236 122.820 0.050 0.000 1.884 165 A HA -0.215 4.108 4.320 0.004 0.000 0.219 165 A C 2.256 179.864 177.584 0.040 0.000 1.197 165 A CA 1.580 53.655 52.037 0.063 0.000 0.637 165 A CB -0.806 18.280 19.000 0.142 0.000 0.827 165 A HN 0.225 nan 8.150 nan 0.000 0.450 166 L N -1.512 119.767 121.223 0.093 0.000 1.970 166 L HA -0.229 4.113 4.340 0.004 0.000 0.212 166 L C 2.768 179.721 176.870 0.137 0.000 1.071 166 L CA 1.896 56.820 54.840 0.140 0.000 0.751 166 L CB -0.575 41.550 42.059 0.110 0.000 0.889 166 L HN 0.394 nan 8.230 nan 0.000 0.432 167 R N 0.880 121.421 120.500 0.067 0.000 2.117 167 R HA -0.221 4.121 4.340 0.004 0.000 0.243 167 R C 2.119 178.415 176.300 -0.006 0.000 1.143 167 R CA 1.807 57.930 56.100 0.039 0.000 0.968 167 R CB -0.428 29.883 30.300 0.018 0.000 0.863 167 R HN 0.294 nan 8.270 nan 0.000 0.444 168 K N 0.365 120.740 120.400 -0.041 0.000 1.973 168 K HA -0.161 4.161 4.320 0.004 0.000 0.212 168 K C 1.789 178.277 176.600 -0.187 0.000 1.047 168 K CA 1.966 58.200 56.287 -0.090 0.000 0.937 168 K CB -0.118 32.333 32.500 -0.082 0.000 0.721 168 K HN 0.144 nan 8.250 nan 0.000 0.440 169 K N -0.579 119.618 120.400 -0.337 0.000 2.103 169 K HA -0.153 4.169 4.320 0.004 0.000 0.207 169 K C 0.098 176.212 176.600 -0.811 0.000 1.048 169 K CA 1.316 57.184 56.287 -0.699 0.000 0.930 169 K CB -0.122 31.678 32.500 -1.166 0.000 0.716 169 K HN 0.230 nan 8.250 nan 0.000 0.444 170 Y N 0.574 120.788 120.300 -0.143 0.000 2.686 170 Y HA 0.196 4.748 4.550 0.004 0.000 0.331 170 Y C -1.835 174.024 175.900 -0.067 0.000 0.996 170 Y CA -2.704 55.337 58.100 -0.098 0.000 1.293 170 Y CB 0.964 39.363 38.460 -0.102 0.000 1.092 170 Y HN -0.052 nan 8.280 nan 0.000 0.524 171 P HA -0.153 nan 4.420 nan 0.000 0.218 171 P C 0.785 178.102 177.300 0.028 0.000 1.149 171 P CA 1.588 64.697 63.100 0.015 0.000 0.817 171 P CB 0.447 32.141 31.700 -0.010 0.000 0.785 172 S N -1.896 113.831 115.700 0.045 0.000 2.650 172 S HA 0.241 4.713 4.470 0.004 0.000 0.240 172 S C 0.411 175.034 174.600 0.039 0.000 1.007 172 S CA -0.680 57.540 58.200 0.034 0.000 0.984 172 S CB -0.905 62.312 63.200 0.028 0.000 0.910 172 S HN -0.008 nan 8.310 nan 0.000 0.509 173 L N 2.932 124.186 121.223 0.052 0.000 2.380 173 L HA 0.430 4.773 4.340 0.004 0.000 0.273 173 L C -0.646 176.230 176.870 0.011 0.000 1.138 173 L CA 0.164 55.018 54.840 0.023 0.000 0.832 173 L CB 0.294 42.344 42.059 -0.014 0.000 1.124 173 L HN 0.040 nan 8.230 nan 0.000 0.454 174 D N 6.027 126.439 120.400 0.020 0.000 2.401 174 D HA 0.216 4.858 4.640 0.004 0.000 0.254 174 D C -0.200 176.104 176.300 0.007 0.000 1.192 174 D CA 0.754 54.768 54.000 0.024 0.000 0.885 174 D CB 0.658 41.513 40.800 0.091 0.000 1.147 174 D HN 0.441 nan 8.370 nan 0.000 0.478 175 I N 2.157 122.721 120.570 -0.011 0.000 2.378 175 I HA 0.201 4.373 4.170 0.004 0.000 0.291 175 I C 0.398 176.500 176.117 -0.025 0.000 0.992 175 I CA -0.618 60.671 61.300 -0.018 0.000 1.154 175 I CB 1.791 39.783 38.000 -0.012 0.000 1.315 175 I HN 0.177 nan 8.210 nan 0.000 0.448 176 E N 6.061 126.246 120.200 -0.024 0.000 2.212 176 E HA 0.593 4.946 4.350 0.004 0.000 0.268 176 E C -1.332 175.240 176.600 -0.047 0.000 0.902 176 E CA -0.792 55.588 56.400 -0.034 0.000 0.779 176 E CB 2.351 32.050 29.700 -0.001 0.000 1.172 176 E HN 0.446 nan 8.360 nan 0.000 0.409 177 V N 1.024 120.912 119.914 -0.043 0.000 2.448 177 V HA 0.612 4.734 4.120 0.004 0.000 0.295 177 V C -0.922 175.152 176.094 -0.033 0.000 1.025 177 V CA -0.764 61.527 62.300 -0.015 0.000 0.859 177 V CB 1.600 33.453 31.823 0.050 0.000 0.988 177 V HN 0.711 nan 8.190 nan 0.000 0.431 178 D N 3.074 123.458 120.400 -0.026 0.000 2.620 178 D HA 0.716 5.358 4.640 0.004 0.000 0.252 178 D C -0.127 176.206 176.300 0.055 0.000 1.207 178 D CA 0.787 54.773 54.000 -0.022 0.000 0.884 178 D CB 1.330 42.083 40.800 -0.077 0.000 1.262 178 D HN 1.487 nan 8.370 nan 0.000 0.552 179 G N 1.930 110.787 108.800 0.094 0.000 2.648 179 G HA2 0.493 4.456 3.960 0.004 0.000 0.317 179 G HA3 0.493 4.456 3.960 0.004 0.000 0.317 179 G C 0.688 175.716 174.900 0.215 0.000 1.216 179 G CA -0.068 45.107 45.100 0.126 0.000 1.210 179 G HN 1.344 nan 8.290 nan 0.000 0.583 180 G N 0.100 109.015 108.800 0.192 0.000 2.176 180 G HA2 -0.140 3.823 3.960 0.004 0.000 0.253 180 G HA3 -0.140 3.823 3.960 0.004 0.000 0.253 180 G C 0.675 175.660 174.900 0.141 0.000 0.979 180 G CA 0.330 45.563 45.100 0.221 0.000 0.641 180 G HN 1.483 nan 8.290 nan 0.000 0.530 181 L N 1.057 122.356 121.223 0.127 0.000 2.540 181 L HA 0.501 4.843 4.340 0.004 0.000 0.276 181 L C 1.152 177.987 176.870 -0.058 0.000 1.212 181 L CA 1.986 56.821 54.840 -0.008 0.000 0.893 181 L CB 0.013 42.085 42.059 0.020 0.000 1.138 181 L HN 0.695 nan 8.230 nan 0.000 0.491 182 G N 3.945 112.669 108.800 -0.126 0.000 2.488 182 G HA2 0.408 4.371 3.960 0.004 0.000 0.301 182 G HA3 0.408 4.371 3.960 0.004 0.000 0.301 182 G C -2.636 172.187 174.900 -0.128 0.000 1.339 182 G CA -0.401 44.638 45.100 -0.103 0.000 0.803 182 G HN 0.301 nan 8.290 nan 0.000 0.482 183 P HA -0.114 nan 4.420 nan 0.000 0.214 183 P C 2.324 179.551 177.300 -0.121 0.000 1.163 183 P CA 2.784 65.825 63.100 -0.099 0.000 0.889 183 P CB 0.016 31.671 31.700 -0.074 0.000 0.790 184 S N -1.540 114.088 115.700 -0.120 0.000 2.440 184 S HA -0.177 4.295 4.470 0.004 0.000 0.240 184 S C 1.637 176.108 174.600 -0.214 0.000 1.014 184 S CA 1.994 60.114 58.200 -0.133 0.000 0.980 184 S CB -1.800 61.337 63.200 -0.105 0.000 0.775 184 S HN 0.383 nan 8.310 nan 0.000 0.499 185 T N -2.738 111.626 114.554 -0.318 0.000 3.016 185 T HA 0.342 4.695 4.350 0.004 0.000 0.271 185 T C 1.243 175.673 174.700 -0.449 0.000 0.968 185 T CA 0.089 61.848 62.100 -0.568 0.000 0.891 185 T CB -0.398 67.756 68.868 -1.190 0.000 1.149 185 T HN 0.185 nan 8.240 nan 0.000 0.524 186 I N 3.180 123.592 120.570 -0.264 0.000 2.163 186 I HA -0.144 4.028 4.170 0.004 0.000 0.243 186 I C 1.720 177.765 176.117 -0.120 0.000 1.085 186 I CA 1.656 62.857 61.300 -0.165 0.000 1.347 186 I CB -0.397 37.531 38.000 -0.120 0.000 1.044 186 I HN 0.164 nan 8.210 nan 0.000 0.408 187 D N -0.074 120.259 120.400 -0.112 0.000 2.092 187 D HA -0.202 4.441 4.640 0.004 0.000 0.193 187 D C 2.348 178.619 176.300 -0.048 0.000 0.994 187 D CA 1.928 55.885 54.000 -0.072 0.000 0.828 187 D CB -0.637 40.124 40.800 -0.065 0.000 0.963 187 D HN 0.367 nan 8.370 nan 0.000 0.450 188 V N 1.047 120.927 119.914 -0.056 0.000 2.453 188 V HA -0.241 3.881 4.120 0.004 0.000 0.252 188 V C 2.071 178.197 176.094 0.053 0.000 1.068 188 V CA 2.317 64.621 62.300 0.007 0.000 1.070 188 V CB -0.309 31.538 31.823 0.039 0.000 0.664 188 V HN 0.213 nan 8.190 nan 0.000 0.461 189 A N -1.042 121.805 122.820 0.045 0.000 2.030 189 A HA 0.373 4.695 4.320 0.004 0.000 0.215 189 A C 2.308 179.909 177.584 0.027 0.000 1.164 189 A CA 1.244 53.334 52.037 0.088 0.000 0.697 189 A CB -0.516 18.564 19.000 0.133 0.000 0.827 189 A HN 0.737 nan 8.150 nan 0.000 0.457 190 A N -0.145 122.670 122.820 -0.008 0.000 1.897 190 A HA -0.019 4.303 4.320 0.004 0.000 0.215 190 A C 2.333 179.910 177.584 -0.013 0.000 1.181 190 A CA 1.903 53.927 52.037 -0.022 0.000 0.620 190 A CB -0.682 18.295 19.000 -0.039 0.000 0.821 190 A HN 0.415 nan 8.150 nan 0.000 0.443 191 S N 0.069 115.765 115.700 -0.007 0.000 2.428 191 S HA 0.077 4.550 4.470 0.004 0.000 0.230 191 S C 2.145 176.748 174.600 0.006 0.000 1.014 191 S CA 0.870 59.068 58.200 -0.003 0.000 0.957 191 S CB -0.278 62.921 63.200 -0.002 0.000 0.784 191 S HN 0.754 nan 8.310 nan 0.000 0.499 192 A N 0.763 123.594 122.820 0.017 0.000 1.968 192 A HA 0.392 4.714 4.320 0.004 0.000 0.217 192 A C 1.865 179.458 177.584 0.015 0.000 1.169 192 A CA 1.479 53.530 52.037 0.023 0.000 0.638 192 A CB -0.570 18.456 19.000 0.042 0.000 0.812 192 A HN 0.809 nan 8.150 nan 0.000 0.446 193 G N -3.071 105.734 108.800 0.008 0.000 2.613 193 G HA2 0.289 4.252 3.960 0.004 0.000 0.199 193 G HA3 0.289 4.252 3.960 0.004 0.000 0.199 193 G C 0.348 175.245 174.900 -0.005 0.000 0.991 193 G CA 0.050 45.151 45.100 0.002 0.000 0.756 193 G HN 1.335 nan 8.290 nan 0.000 0.515 194 A N 1.107 123.926 122.820 -0.003 0.000 2.511 194 A HA 0.536 4.859 4.320 0.004 0.000 0.242 194 A C 1.193 178.752 177.584 -0.042 0.000 1.069 194 A CA 1.023 53.051 52.037 -0.016 0.000 0.763 194 A CB 0.148 19.147 19.000 -0.001 0.000 1.001 194 A HN 0.966 nan 8.150 nan 0.000 0.498 195 N N 0.023 118.685 118.700 -0.065 0.000 2.113 195 N HA 0.044 4.786 4.740 0.004 0.000 0.223 195 N C -0.741 174.671 175.510 -0.162 0.000 1.310 195 N CA 0.148 53.139 53.050 -0.099 0.000 0.896 195 N CB 0.203 38.638 38.487 -0.087 0.000 1.097 195 N HN 0.368 nan 8.380 nan 0.000 0.507 196 C N 3.166 122.373 119.300 -0.154 0.000 2.291 196 C HA 0.595 5.058 4.460 0.004 0.000 0.322 196 C C -0.310 174.587 174.990 -0.154 0.000 1.205 196 C CA -0.989 57.892 59.018 -0.229 0.000 1.495 196 C CB -0.386 27.248 27.740 -0.178 0.000 2.127 196 C HN 0.208 nan 8.230 nan 0.000 0.452 197 I N 3.785 124.255 120.570 -0.168 0.000 2.359 197 I HA 0.413 4.585 4.170 0.004 0.000 0.294 197 I C -0.007 176.046 176.117 -0.106 0.000 0.987 197 I CA -0.585 60.648 61.300 -0.112 0.000 1.225 197 I CB 1.244 39.184 38.000 -0.100 0.000 1.366 197 I HN 0.239 nan 8.210 nan 0.000 0.466 198 V N 5.499 125.354 119.914 -0.099 0.000 2.370 198 V HA 0.726 4.848 4.120 0.004 0.000 0.283 198 V C 0.409 176.482 176.094 -0.035 0.000 1.023 198 V CA -0.584 61.653 62.300 -0.105 0.000 0.857 198 V CB 1.325 32.973 31.823 -0.291 0.000 0.985 198 V HN 0.899 nan 8.190 nan 0.000 0.443 199 A N 3.544 126.360 122.820 -0.006 0.000 2.350 199 A HA 0.917 5.240 4.320 0.004 0.000 0.324 199 A C 0.585 178.207 177.584 0.064 0.000 1.118 199 A CA 0.184 52.224 52.037 0.005 0.000 0.783 199 A CB 1.770 20.741 19.000 -0.049 0.000 1.236 199 A HN 0.892 nan 8.150 nan 0.000 0.457 200 G N 0.102 108.960 108.800 0.097 0.000 2.583 200 G HA2 0.280 4.242 3.960 0.004 0.000 0.214 200 G HA3 0.280 4.242 3.960 0.004 0.000 0.214 200 G C 1.552 176.570 174.900 0.196 0.000 2.072 200 G CA 0.939 46.153 45.100 0.190 0.000 0.745 200 G HN 1.271 nan 8.290 nan 0.000 0.762 201 S N 1.105 116.892 115.700 0.146 0.000 2.419 201 S HA -0.154 4.318 4.470 0.004 0.000 0.233 201 S C 2.371 177.013 174.600 0.069 0.000 1.016 201 S CA 2.020 60.294 58.200 0.123 0.000 0.974 201 S CB -0.655 62.599 63.200 0.090 0.000 0.786 201 S HN 0.750 nan 8.310 nan 0.000 0.492 202 S N 1.274 116.994 115.700 0.034 0.000 2.469 202 S HA 0.081 4.554 4.470 0.004 0.000 0.238 202 S C 1.580 176.152 174.600 -0.047 0.000 0.998 202 S CA 0.990 59.184 58.200 -0.010 0.000 0.957 202 S CB -0.656 62.528 63.200 -0.027 0.000 0.764 202 S HN 0.657 nan 8.310 nan 0.000 0.514 203 I N -1.399 119.123 120.570 -0.079 0.000 3.366 203 I HA 0.247 4.420 4.170 0.004 0.000 0.267 203 I C 1.284 177.274 176.117 -0.211 0.000 1.149 203 I CA 0.296 61.472 61.300 -0.207 0.000 1.436 203 I CB -0.041 37.723 38.000 -0.392 0.000 1.379 203 I HN 0.184 nan 8.210 nan 0.000 0.460 204 F N 1.104 121.048 119.950 -0.010 0.000 2.771 204 F HA 0.085 4.616 4.527 0.006 0.000 0.299 204 F C 1.841 177.634 175.800 -0.012 0.000 1.177 204 F CA 0.472 58.462 58.000 -0.016 0.000 1.450 204 F CB 0.136 39.120 39.000 -0.028 0.000 1.114 204 F HN 0.057 nan 8.300 nan 0.000 0.587 205 G N -0.556 108.318 108.800 0.123 0.000 3.695 205 G HA2 0.505 4.467 3.960 0.004 0.000 0.277 205 G HA3 0.505 4.467 3.960 0.004 0.000 0.277 205 G C -0.009 174.912 174.900 0.035 0.000 1.001 205 G CA 0.131 45.278 45.100 0.078 0.000 0.837 205 G HN 0.239 nan 8.290 nan 0.000 0.492 206 A N -0.076 122.752 122.820 0.013 0.000 2.293 206 A HA 0.785 5.107 4.320 0.004 0.000 0.302 206 A C 1.449 179.030 177.584 -0.004 0.000 1.119 206 A CA 0.306 52.338 52.037 -0.008 0.000 0.823 206 A CB 1.261 20.241 19.000 -0.035 0.000 1.097 206 A HN 0.674 nan 8.150 nan 0.000 0.491 207 A N 0.376 123.192 122.820 -0.007 0.000 1.970 207 A HA 0.122 4.445 4.320 0.004 0.000 0.216 207 A C 0.729 178.306 177.584 -0.011 0.000 1.170 207 A CA 1.027 53.061 52.037 -0.004 0.000 0.645 207 A CB -0.015 18.982 19.000 -0.005 0.000 0.816 207 A HN 0.636 nan 8.150 nan 0.000 0.447 208 E N -0.260 119.928 120.200 -0.021 0.000 3.588 208 E HA 0.154 4.506 4.350 0.004 0.000 0.213 208 E C -2.017 174.557 176.600 -0.043 0.000 1.168 208 E CA -1.858 54.525 56.400 -0.027 0.000 1.254 208 E CB 0.581 30.265 29.700 -0.027 0.000 1.302 208 E HN 0.406 nan 8.360 nan 0.000 0.429 209 P HA -0.232 nan 4.420 nan 0.000 0.215 209 P C 1.459 178.704 177.300 -0.091 0.000 1.163 209 P CA 1.599 64.645 63.100 -0.090 0.000 0.894 209 P CB 0.206 31.846 31.700 -0.099 0.000 0.791 210 G N 0.038 108.799 108.800 -0.066 0.000 2.440 210 G HA2 -0.267 3.696 3.960 0.004 0.000 0.218 210 G HA3 -0.267 3.696 3.960 0.004 0.000 0.218 210 G C 1.621 176.487 174.900 -0.056 0.000 1.154 210 G CA 0.905 45.971 45.100 -0.057 0.000 0.767 210 G HN 0.314 nan 8.290 nan 0.000 0.552 211 E N -0.285 119.886 120.200 -0.049 0.000 2.058 211 E HA -0.112 4.240 4.350 0.004 0.000 0.194 211 E C 2.776 179.342 176.600 -0.056 0.000 0.997 211 E CA 1.107 57.479 56.400 -0.046 0.000 0.801 211 E CB -0.203 29.474 29.700 -0.039 0.000 0.746 211 E HN 0.265 nan 8.360 nan 0.000 0.450 212 V N 1.568 121.443 119.914 -0.065 0.000 2.324 212 V HA -0.305 3.817 4.120 0.004 0.000 0.250 212 V C 2.223 178.267 176.094 -0.083 0.000 1.060 212 V CA 1.778 64.033 62.300 -0.075 0.000 1.042 212 V CB -0.466 31.305 31.823 -0.086 0.000 0.650 212 V HN 0.296 nan 8.190 nan 0.000 0.450 213 I N -0.135 120.380 120.570 -0.091 0.000 2.179 213 I HA -0.207 3.965 4.170 0.004 0.000 0.242 213 I C 2.500 178.570 176.117 -0.080 0.000 1.088 213 I CA 1.684 62.928 61.300 -0.093 0.000 1.357 213 I CB -0.586 37.358 38.000 -0.094 0.000 1.051 213 I HN 0.239 nan 8.210 nan 0.000 0.409 214 S N 0.799 116.458 115.700 -0.067 0.000 2.419 214 S HA -0.118 4.355 4.470 0.004 0.000 0.233 214 S C 2.126 176.690 174.600 -0.059 0.000 1.016 214 S CA 1.262 59.427 58.200 -0.059 0.000 0.974 214 S CB -0.254 62.917 63.200 -0.048 0.000 0.786 214 S HN 0.563 nan 8.310 nan 0.000 0.492 215 A N 1.091 123.873 122.820 -0.062 0.000 1.975 215 A HA 0.218 4.540 4.320 0.004 0.000 0.215 215 A C 1.999 179.541 177.584 -0.069 0.000 1.170 215 A CA 0.527 52.528 52.037 -0.061 0.000 0.656 215 A CB -0.431 18.534 19.000 -0.059 0.000 0.821 215 A HN 0.435 nan 8.150 nan 0.000 0.449 216 L N -0.934 120.242 121.223 -0.078 0.000 2.093 216 L HA -0.129 4.214 4.340 0.004 0.000 0.208 216 L C 2.742 179.560 176.870 -0.086 0.000 1.085 216 L CA 1.540 56.329 54.840 -0.085 0.000 0.755 216 L CB -0.464 41.539 42.059 -0.093 0.000 0.904 216 L HN 0.430 nan 8.230 nan 0.000 0.435 217 R N 0.813 121.261 120.500 -0.086 0.000 2.070 217 R HA -0.171 4.172 4.340 0.004 0.000 0.233 217 R C 2.361 178.618 176.300 -0.072 0.000 1.137 217 R CA 1.526 57.574 56.100 -0.087 0.000 0.945 217 R CB -0.027 30.223 30.300 -0.084 0.000 0.845 217 R HN 0.239 nan 8.270 nan 0.000 0.430 218 K N -0.005 120.357 120.400 -0.062 0.000 2.034 218 K HA -0.199 4.123 4.320 0.004 0.000 0.214 218 K C 2.237 178.805 176.600 -0.053 0.000 1.051 218 K CA 1.900 58.155 56.287 -0.053 0.000 0.931 218 K CB -0.422 32.050 32.500 -0.047 0.000 0.715 218 K HN 0.094 nan 8.250 nan 0.000 0.446 219 S N 0.617 116.283 115.700 -0.057 0.000 2.380 219 S HA -0.200 4.272 4.470 0.004 0.000 0.229 219 S C 2.032 176.600 174.600 -0.054 0.000 1.050 219 S CA 1.881 60.048 58.200 -0.056 0.000 1.100 219 S CB -0.363 62.798 63.200 -0.065 0.000 0.984 219 S HN 0.154 nan 8.310 nan 0.000 0.434 220 V N 1.935 121.812 119.914 -0.062 0.000 2.332 220 V HA -0.154 3.968 4.120 0.004 0.000 0.248 220 V C 2.397 178.459 176.094 -0.054 0.000 1.055 220 V CA 2.206 64.470 62.300 -0.061 0.000 1.038 220 V CB -0.772 31.004 31.823 -0.079 0.000 0.651 220 V HN 0.570 nan 8.190 nan 0.000 0.450 221 E N 0.437 120.604 120.200 -0.055 0.000 2.208 221 E HA -0.053 4.300 4.350 0.004 0.000 0.193 221 E C 2.038 178.615 176.600 -0.038 0.000 0.988 221 E CA 0.918 57.290 56.400 -0.047 0.000 0.828 221 E CB -0.293 29.378 29.700 -0.048 0.000 0.763 221 E HN 0.625 nan 8.360 nan 0.000 0.478 222 G N 0.374 109.151 108.800 -0.038 0.000 3.234 222 G HA2 -0.014 3.948 3.960 0.004 0.000 0.221 222 G HA3 -0.014 3.948 3.960 0.004 0.000 0.221 222 G C 0.963 175.845 174.900 -0.029 0.000 1.229 222 G CA 0.033 45.114 45.100 -0.032 0.000 0.909 222 G HN 0.042 nan 8.290 nan 0.000 0.510 223 S N -2.319 113.363 115.700 -0.031 0.000 3.084 223 S HA 0.518 4.991 4.470 0.004 0.000 0.262 223 S C 0.814 175.398 174.600 -0.025 0.000 1.081 223 S CA 0.971 59.155 58.200 -0.027 0.000 0.855 223 S CB 0.548 63.731 63.200 -0.028 0.000 0.857 223 S HN 0.948 nan 8.310 nan 0.000 0.449 224 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 224 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 224 Q CA 0.000 nan 55.803 nan 0.000 1.022 224 Q CB 0.000 nan 28.738 nan 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481