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 2zkq_1_m DATA FIRST_RESID 13 DATA SEQUENCE LRVLNTNIDG RRKIAFAITA IKGVGRRYAH VVLRKADIDL TKRAGELTED DATA SEQUENCE EVERVITIMQ NPRQYKIPDW FLNRQKDVKD GKYSQVLANG LDNKLREDLE DATA SEQUENCE RLKKIRAHRG LRHFWGLRVR GQHTKTTGRR GRTVGVSKKK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.872 176.870 0.003 0.000 1.165 13 L CA 0.000 54.843 54.840 0.006 0.000 0.813 13 L CB 0.000 42.062 42.059 0.005 0.000 0.961 14 R N 2.440 122.940 120.500 0.000 0.000 2.459 14 R HA 0.265 4.605 4.340 0.000 0.000 0.301 14 R C 1.121 177.418 176.300 -0.005 0.000 1.286 14 R CA 0.452 56.550 56.100 -0.003 0.000 1.046 14 R CB 0.117 30.415 30.300 -0.003 0.000 1.071 14 R HN 0.580 nan 8.270 nan 0.000 0.512 15 V N 2.440 122.351 119.914 -0.006 0.000 2.346 15 V HA 0.059 4.179 4.120 0.000 0.000 0.244 15 V C 0.465 176.552 176.094 -0.012 0.000 1.037 15 V CA 0.885 63.181 62.300 -0.008 0.000 1.029 15 V CB -0.351 31.468 31.823 -0.008 0.000 0.663 15 V HN 0.360 nan 8.190 nan 0.000 0.454 16 L N -0.883 120.331 121.223 -0.015 0.000 2.277 16 L HA 0.527 4.867 4.340 0.000 0.000 0.254 16 L C 0.397 177.256 176.870 -0.018 0.000 1.044 16 L CA -0.222 54.606 54.840 -0.019 0.000 0.842 16 L CB 0.794 42.837 42.059 -0.027 0.000 1.422 16 L HN 0.277 nan 8.230 nan 0.000 0.422 17 N N -0.318 118.370 118.700 -0.020 0.000 1.056 17 N HA -0.347 4.393 4.740 0.000 0.000 0.129 17 N C 0.494 175.995 175.510 -0.014 0.000 0.534 17 N CA 2.182 55.221 53.050 -0.019 0.000 0.829 17 N CB -0.595 37.878 38.487 -0.023 0.000 1.377 17 N HN 0.806 nan 8.380 nan 0.000 0.675 18 T N 0.300 114.846 114.554 -0.013 0.000 3.389 18 T HA 0.348 4.698 4.350 0.000 0.000 0.238 18 T C -0.876 173.819 174.700 -0.008 0.000 1.178 18 T CA -0.283 61.812 62.100 -0.009 0.000 1.117 18 T CB -1.502 67.362 68.868 -0.007 0.000 1.177 18 T HN 0.396 nan 8.240 nan 0.000 0.653 19 N N 2.324 121.018 118.700 -0.010 0.000 2.430 19 N HA 0.495 5.235 4.740 0.000 0.000 0.292 19 N C -0.997 174.510 175.510 -0.006 0.000 1.051 19 N CA -0.805 52.239 53.050 -0.010 0.000 0.917 19 N CB 1.083 39.560 38.487 -0.016 0.000 1.164 19 N HN 0.245 nan 8.380 nan 0.000 0.484 20 I N 2.551 123.120 120.570 -0.002 0.000 2.540 20 I HA 0.134 4.304 4.170 0.000 0.000 0.280 20 I C -0.630 175.492 176.117 0.008 0.000 1.083 20 I CA -0.752 60.550 61.300 0.003 0.000 1.080 20 I CB 0.893 38.896 38.000 0.005 0.000 1.205 20 I HN 0.617 nan 8.210 nan 0.000 0.459 21 D N 4.369 124.775 120.400 0.010 0.000 2.340 21 D HA 0.735 5.375 4.640 0.000 0.000 0.251 21 D C 0.122 176.442 176.300 0.032 0.000 1.080 21 D CA -0.357 53.656 54.000 0.022 0.000 0.971 21 D CB 3.065 43.877 40.800 0.020 0.000 1.137 21 D HN 0.583 nan 8.370 nan 0.000 0.475 22 G N -0.780 108.050 108.800 0.050 0.000 2.489 22 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 22 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 22 G C -0.628 174.304 174.900 0.054 0.000 1.487 22 G CA -0.826 44.301 45.100 0.044 0.000 0.795 22 G HN 0.429 nan 8.290 nan 0.000 0.513 23 R N -1.465 119.059 120.500 0.040 0.000 4.000 23 R HA -0.148 4.192 4.340 0.000 0.000 0.348 23 R C 0.868 177.191 176.300 0.039 0.000 1.204 23 R CA 1.875 57.995 56.100 0.033 0.000 0.987 23 R CB -1.330 28.986 30.300 0.027 0.000 1.446 23 R HN 0.629 nan 8.270 nan 0.000 0.555 24 R N -0.109 120.429 120.500 0.064 0.000 2.869 24 R HA 0.409 4.749 4.340 0.000 0.000 0.263 24 R C -0.255 176.098 176.300 0.088 0.000 1.066 24 R CA -1.153 54.992 56.100 0.075 0.000 0.960 24 R CB 0.905 31.296 30.300 0.151 0.000 1.221 24 R HN -0.044 nan 8.270 nan 0.000 0.474 25 K N 0.791 121.245 120.400 0.091 0.000 2.414 25 K HA 0.041 4.361 4.320 0.000 0.000 0.272 25 K C 1.377 178.059 176.600 0.136 0.000 0.993 25 K CA 0.080 56.425 56.287 0.097 0.000 0.964 25 K CB 0.620 33.177 32.500 0.096 0.000 0.925 25 K HN 0.483 nan 8.250 nan 0.000 0.487 26 I N 2.219 122.844 120.570 0.092 0.000 2.252 26 I HA -0.276 3.894 4.170 0.000 0.000 0.245 26 I C 1.976 178.145 176.117 0.086 0.000 1.102 26 I CA 1.524 62.868 61.300 0.075 0.000 1.385 26 I CB -0.050 37.975 38.000 0.042 0.000 1.064 26 I HN 0.833 nan 8.210 nan 0.000 0.414 27 A N 0.312 123.196 122.820 0.106 0.000 1.940 27 A HA -0.290 4.030 4.320 0.000 0.000 0.219 27 A C 2.152 179.816 177.584 0.133 0.000 1.176 27 A CA 1.807 53.913 52.037 0.114 0.000 0.631 27 A CB -1.074 18.015 19.000 0.149 0.000 0.814 27 A HN 0.592 nan 8.150 nan 0.000 0.446 28 F N 0.430 120.403 119.950 0.038 0.000 2.187 28 F HA 0.132 4.659 4.527 0.000 0.000 0.295 28 F C 2.495 178.313 175.800 0.030 0.000 1.091 28 F CA 0.870 58.890 58.000 0.033 0.000 1.308 28 F CB -0.312 38.704 39.000 0.026 0.000 1.030 28 F HN 0.233 nan 8.300 nan 0.000 0.487 29 A N 0.593 123.465 122.820 0.087 0.000 1.930 29 A HA -0.123 4.197 4.320 0.000 0.000 0.217 29 A C 2.122 179.667 177.584 -0.065 0.000 1.175 29 A CA 1.546 53.595 52.037 0.020 0.000 0.627 29 A CB -0.973 18.070 19.000 0.072 0.000 0.815 29 A HN 0.358 nan 8.150 nan 0.000 0.443 30 I N 0.561 121.104 120.570 -0.046 0.000 2.423 30 I HA -0.180 3.990 4.170 0.000 0.000 0.254 30 I C 2.281 178.350 176.117 -0.080 0.000 1.151 30 I CA 1.822 63.098 61.300 -0.040 0.000 1.421 30 I CB -1.996 36.000 38.000 -0.006 0.000 1.079 30 I HN 0.239 nan 8.210 nan 0.000 0.431 31 T N 1.433 115.888 114.554 -0.166 0.000 2.849 31 T HA -0.126 4.224 4.350 0.000 0.000 0.270 31 T C 2.044 176.640 174.700 -0.174 0.000 1.066 31 T CA 1.314 63.291 62.100 -0.204 0.000 1.130 31 T CB -0.233 68.387 68.868 -0.413 0.000 0.864 31 T HN 0.487 nan 8.240 nan 0.000 0.481 32 A N 1.306 124.024 122.820 -0.170 0.000 2.024 32 A HA 0.019 4.339 4.320 0.000 0.000 0.220 32 A C 1.018 178.562 177.584 -0.068 0.000 1.164 32 A CA 0.678 52.651 52.037 -0.107 0.000 0.643 32 A CB -0.551 18.409 19.000 -0.067 0.000 0.806 32 A HN 0.394 nan 8.150 nan 0.000 0.451 33 I N 0.242 120.774 120.570 -0.063 0.000 2.588 33 I HA 0.018 4.188 4.170 0.000 0.000 0.283 33 I C 1.395 177.478 176.117 -0.058 0.000 1.119 33 I CA 0.241 61.510 61.300 -0.052 0.000 1.419 33 I CB 0.715 38.685 38.000 -0.051 0.000 1.394 33 I HN 0.333 nan 8.210 nan 0.000 0.562 34 K N 4.400 124.769 120.400 -0.052 0.000 2.209 34 K HA -0.106 4.214 4.320 0.000 0.000 0.204 34 K C 1.772 178.329 176.600 -0.072 0.000 1.048 34 K CA 1.388 57.642 56.287 -0.054 0.000 0.940 34 K CB -0.049 32.421 32.500 -0.050 0.000 0.729 34 K HN 0.893 nan 8.250 nan 0.000 0.451 35 G N 0.542 109.290 108.800 -0.088 0.000 2.448 35 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 35 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 35 G C 0.424 175.197 174.900 -0.212 0.000 1.135 35 G CA 0.821 45.841 45.100 -0.134 0.000 0.784 35 G HN 0.238 nan 8.290 nan 0.000 0.543 36 V N -3.251 116.582 119.914 -0.135 0.000 2.960 36 V HA 1.001 5.121 4.120 0.000 0.000 0.315 36 V C 0.112 176.214 176.094 0.014 0.000 1.087 36 V CA -0.342 61.899 62.300 -0.098 0.000 0.982 36 V CB 1.508 33.312 31.823 -0.031 0.000 1.039 36 V HN 0.420 nan 8.190 nan 0.000 0.437 37 G N 1.577 110.483 108.800 0.177 0.000 2.687 37 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 37 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 37 G C 0.199 175.187 174.900 0.145 0.000 1.420 37 G CA -0.354 44.819 45.100 0.122 0.000 0.796 37 G HN 1.102 nan 8.290 nan 0.000 0.485 38 R N -0.186 120.351 120.500 0.062 0.000 2.133 38 R HA -0.148 4.192 4.340 0.000 0.000 0.247 38 R C 2.141 178.462 176.300 0.035 0.000 1.151 38 R CA 1.636 57.768 56.100 0.053 0.000 0.971 38 R CB -0.339 29.986 30.300 0.041 0.000 0.866 38 R HN 0.456 nan 8.270 nan 0.000 0.447 39 R N 0.222 120.692 120.500 -0.050 0.000 2.080 39 R HA -0.181 4.159 4.340 0.000 0.000 0.236 39 R C 1.809 177.964 176.300 -0.243 0.000 1.137 39 R CA 2.017 57.991 56.100 -0.210 0.000 0.943 39 R CB -0.377 29.655 30.300 -0.447 0.000 0.846 39 R HN 0.378 nan 8.270 nan 0.000 0.431 40 Y N -0.028 120.285 120.300 0.022 0.000 2.242 40 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 40 Y C 2.465 178.376 175.900 0.018 0.000 1.137 40 Y CA 0.981 59.088 58.100 0.012 0.000 1.181 40 Y CB -0.467 37.990 38.460 -0.006 0.000 0.989 40 Y HN 0.234 nan 8.280 nan 0.000 0.527 41 A N -0.320 122.599 122.820 0.165 0.000 1.902 41 A HA -0.286 4.034 4.320 0.000 0.000 0.217 41 A C 1.920 179.551 177.584 0.078 0.000 1.181 41 A CA 2.172 54.269 52.037 0.099 0.000 0.623 41 A CB -1.099 17.945 19.000 0.074 0.000 0.818 41 A HN 0.593 nan 8.150 nan 0.000 0.443 42 H N -0.589 118.489 119.070 0.012 0.000 2.423 42 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 42 H C 1.806 177.133 175.328 -0.001 0.000 1.075 42 H CA 1.695 57.745 56.048 0.003 0.000 1.342 42 H CB -0.045 29.709 29.762 -0.013 0.000 1.395 42 H HN 0.156 nan 8.280 nan 0.000 0.530 43 V N -0.541 119.394 119.914 0.036 0.000 2.307 43 V HA -0.232 3.888 4.120 0.000 0.000 0.245 43 V C 2.481 178.550 176.094 -0.042 0.000 1.045 43 V CA 1.563 63.860 62.300 -0.005 0.000 1.024 43 V CB -0.601 31.235 31.823 0.022 0.000 0.651 43 V HN 0.317 nan 8.190 nan 0.000 0.449 44 V N -0.097 119.811 119.914 -0.009 0.000 2.343 44 V HA -0.250 3.870 4.120 0.000 0.000 0.247 44 V C 2.314 178.379 176.094 -0.050 0.000 1.051 44 V CA 1.889 64.182 62.300 -0.011 0.000 1.036 44 V CB -0.603 31.227 31.823 0.012 0.000 0.654 44 V HN 0.438 nan 8.190 nan 0.000 0.451 45 L N -0.405 120.765 121.223 -0.089 0.000 2.056 45 L HA -0.170 4.170 4.340 0.000 0.000 0.207 45 L C 2.728 179.512 176.870 -0.143 0.000 1.078 45 L CA 1.840 56.614 54.840 -0.110 0.000 0.749 45 L CB -0.596 41.383 42.059 -0.133 0.000 0.901 45 L HN 0.272 nan 8.230 nan 0.000 0.433 46 R N 0.862 121.229 120.500 -0.222 0.000 2.073 46 R HA -0.174 4.166 4.340 0.000 0.000 0.234 46 R C 2.281 178.529 176.300 -0.086 0.000 1.134 46 R CA 1.517 57.508 56.100 -0.182 0.000 0.952 46 R CB 0.003 30.186 30.300 -0.196 0.000 0.850 46 R HN 0.226 nan 8.270 nan 0.000 0.433 47 K N -0.239 120.123 120.400 -0.063 0.000 2.148 47 K HA -0.047 4.273 4.320 0.000 0.000 0.204 47 K C 1.994 178.576 176.600 -0.030 0.000 1.050 47 K CA 1.222 57.489 56.287 -0.034 0.000 0.942 47 K CB -0.039 32.449 32.500 -0.020 0.000 0.724 47 K HN 0.242 nan 8.250 nan 0.000 0.446 48 A N 1.153 123.951 122.820 -0.037 0.000 1.968 48 A HA -0.170 4.150 4.320 0.000 0.000 0.217 48 A C 0.859 178.426 177.584 -0.027 0.000 1.169 48 A CA 1.364 53.383 52.037 -0.028 0.000 0.638 48 A CB -0.099 18.884 19.000 -0.029 0.000 0.812 48 A HN 0.425 nan 8.150 nan 0.000 0.446 49 D N -2.251 118.127 120.400 -0.036 0.000 3.099 49 D HA -0.132 4.508 4.640 0.000 0.000 0.213 49 D C -0.355 175.930 176.300 -0.026 0.000 1.121 49 D CA 0.725 54.708 54.000 -0.029 0.000 0.951 49 D CB -1.633 39.156 40.800 -0.018 0.000 1.102 49 D HN 0.471 nan 8.370 nan 0.000 0.423 50 I N 0.918 121.469 120.570 -0.032 0.000 2.385 50 I HA 0.169 4.339 4.170 0.000 0.000 0.294 50 I C 0.729 176.831 176.117 -0.025 0.000 0.988 50 I CA -0.776 60.511 61.300 -0.022 0.000 1.265 50 I CB 1.227 39.217 38.000 -0.018 0.000 1.388 50 I HN -0.116 nan 8.210 nan 0.000 0.480 51 D N 5.717 126.111 120.400 -0.011 0.000 2.371 51 D HA 0.066 4.706 4.640 0.000 0.000 0.256 51 D C 1.124 177.427 176.300 0.005 0.000 1.193 51 D CA -0.136 53.862 54.000 -0.003 0.000 0.881 51 D CB 1.103 41.906 40.800 0.006 0.000 1.143 51 D HN 0.509 nan 8.370 nan 0.000 0.473 52 L N 2.246 123.475 121.223 0.010 0.000 2.083 52 L HA -0.096 4.244 4.340 0.000 0.000 0.209 52 L C 1.987 178.884 176.870 0.045 0.000 1.083 52 L CA 1.407 56.266 54.840 0.031 0.000 0.752 52 L CB -1.133 40.964 42.059 0.064 0.000 0.899 52 L HN 0.364 nan 8.230 nan 0.000 0.433 53 T N 0.221 114.799 114.554 0.040 0.000 2.849 53 T HA -0.106 4.244 4.350 0.000 0.000 0.270 53 T C 0.918 175.636 174.700 0.030 0.000 1.066 53 T CA 0.794 62.916 62.100 0.036 0.000 1.130 53 T CB -0.332 68.552 68.868 0.027 0.000 0.864 53 T HN 0.375 nan 8.240 nan 0.000 0.481 54 K N 1.869 122.284 120.400 0.025 0.000 2.485 54 K HA 0.152 4.472 4.320 0.000 0.000 0.277 54 K C 0.175 176.791 176.600 0.027 0.000 0.990 54 K CA -0.189 56.111 56.287 0.021 0.000 0.994 54 K CB 0.366 32.875 32.500 0.015 0.000 0.906 54 K HN 0.070 nan 8.250 nan 0.000 0.488 55 R N 1.144 121.658 120.500 0.024 0.000 2.594 55 R HA 0.053 4.393 4.340 0.000 0.000 0.272 55 R C 1.081 177.398 176.300 0.028 0.000 1.074 55 R CA 0.333 56.450 56.100 0.028 0.000 1.105 55 R CB 0.337 30.650 30.300 0.021 0.000 1.008 55 R HN 0.829 nan 8.270 nan 0.000 0.472 56 A N 2.079 124.919 122.820 0.035 0.000 1.908 56 A HA -0.129 4.191 4.320 0.000 0.000 0.218 56 A C 2.087 179.684 177.584 0.021 0.000 1.181 56 A CA 2.046 54.101 52.037 0.030 0.000 0.627 56 A CB -1.189 17.832 19.000 0.035 0.000 0.818 56 A HN 0.799 nan 8.150 nan 0.000 0.445 57 G N -0.468 108.344 108.800 0.020 0.000 2.422 57 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 57 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 57 G C 1.279 176.186 174.900 0.012 0.000 1.146 57 G CA 0.977 46.086 45.100 0.014 0.000 0.769 57 G HN 0.480 nan 8.290 nan 0.000 0.547 58 E N 0.147 120.355 120.200 0.013 0.000 2.265 58 E HA -0.007 4.343 4.350 0.000 0.000 0.196 58 E C 1.043 177.649 176.600 0.009 0.000 0.996 58 E CA -0.049 56.357 56.400 0.010 0.000 0.832 58 E CB -0.356 29.351 29.700 0.011 0.000 0.756 58 E HN 0.284 nan 8.360 nan 0.000 0.491 59 L N 1.235 122.465 121.223 0.010 0.000 2.499 59 L HA -0.036 4.304 4.340 0.000 0.000 0.281 59 L C 0.846 177.719 176.870 0.005 0.000 1.234 59 L CA 0.818 55.662 54.840 0.008 0.000 0.839 59 L CB 0.031 42.095 42.059 0.008 0.000 1.104 59 L HN -0.186 nan 8.230 nan 0.000 0.500 60 T N 0.588 115.144 114.554 0.003 0.000 2.913 60 T HA 0.085 4.435 4.350 0.000 0.000 0.287 60 T C 1.046 175.747 174.700 0.001 0.000 1.008 60 T CA -0.410 61.691 62.100 0.002 0.000 1.067 60 T CB 1.359 70.227 68.868 0.001 0.000 0.996 60 T HN 0.640 nan 8.240 nan 0.000 0.513 61 E N 1.274 121.475 120.200 0.001 0.000 2.085 61 E HA -0.162 4.188 4.350 0.000 0.000 0.194 61 E C 1.414 178.014 176.600 -0.000 0.000 0.994 61 E CA 1.567 57.967 56.400 0.001 0.000 0.801 61 E CB -0.057 29.643 29.700 0.000 0.000 0.743 61 E HN 0.540 nan 8.360 nan 0.000 0.453 62 D N 0.242 120.642 120.400 -0.001 0.000 2.117 62 D HA -0.152 4.488 4.640 0.000 0.000 0.197 62 D C 1.739 178.038 176.300 -0.002 0.000 0.987 62 D CA 1.171 55.170 54.000 -0.002 0.000 0.829 62 D CB -0.227 40.572 40.800 -0.002 0.000 0.961 62 D HN 0.394 nan 8.370 nan 0.000 0.460 63 E N 0.225 120.424 120.200 -0.002 0.000 2.110 63 E HA -0.100 4.250 4.350 0.000 0.000 0.193 63 E C 2.255 178.853 176.600 -0.003 0.000 0.988 63 E CA 0.515 56.913 56.400 -0.003 0.000 0.804 63 E CB 0.113 29.812 29.700 -0.002 0.000 0.745 63 E HN 0.083 nan 8.360 nan 0.000 0.458 64 V N 1.481 121.394 119.914 -0.001 0.000 2.490 64 V HA -0.262 3.858 4.120 0.000 0.000 0.250 64 V C 2.299 178.392 176.094 -0.002 0.000 1.061 64 V CA 1.952 64.252 62.300 -0.000 0.000 1.064 64 V CB -0.446 31.378 31.823 0.001 0.000 0.670 64 V HN 0.289 nan 8.190 nan 0.000 0.461 65 E N 0.248 120.447 120.200 -0.003 0.000 2.046 65 E HA -0.227 4.123 4.350 0.000 0.000 0.190 65 E C 2.484 179.082 176.600 -0.004 0.000 0.982 65 E CA 1.068 57.465 56.400 -0.003 0.000 0.800 65 E CB -0.075 29.623 29.700 -0.003 0.000 0.756 65 E HN 0.454 nan 8.360 nan 0.000 0.449 66 R N 0.336 120.833 120.500 -0.005 0.000 2.073 66 R HA -0.144 4.196 4.340 0.000 0.000 0.234 66 R C 2.537 178.833 176.300 -0.007 0.000 1.134 66 R CA 1.693 57.789 56.100 -0.006 0.000 0.952 66 R CB -0.276 30.019 30.300 -0.008 0.000 0.850 66 R HN 0.263 nan 8.270 nan 0.000 0.433 67 V N -0.932 118.978 119.914 -0.007 0.000 2.295 67 V HA -0.207 3.913 4.120 0.000 0.000 0.246 67 V C 2.206 178.297 176.094 -0.006 0.000 1.049 67 V CA 1.943 64.239 62.300 -0.007 0.000 1.024 67 V CB -0.857 30.963 31.823 -0.005 0.000 0.648 67 V HN 0.364 nan 8.190 nan 0.000 0.447 68 I N 0.484 121.051 120.570 -0.005 0.000 2.226 68 I HA -0.241 3.929 4.170 0.000 0.000 0.245 68 I C 2.683 178.796 176.117 -0.007 0.000 1.100 68 I CA 2.248 63.545 61.300 -0.006 0.000 1.374 68 I CB -0.192 37.804 38.000 -0.006 0.000 1.057 68 I HN 0.522 nan 8.210 nan 0.000 0.413 69 T N 0.790 115.340 114.554 -0.006 0.000 2.708 69 T HA -0.147 4.203 4.350 0.000 0.000 0.266 69 T C 1.903 176.599 174.700 -0.006 0.000 1.037 69 T CA 1.685 63.781 62.100 -0.006 0.000 1.146 69 T CB -0.088 68.777 68.868 -0.006 0.000 0.865 69 T HN 0.213 nan 8.240 nan 0.000 0.435 70 I N 0.996 121.563 120.570 -0.005 0.000 2.202 70 I HA -0.102 4.068 4.170 0.000 0.000 0.242 70 I C 2.529 178.644 176.117 -0.003 0.000 1.091 70 I CA 1.497 62.796 61.300 -0.003 0.000 1.368 70 I CB -1.112 36.887 38.000 -0.002 0.000 1.058 70 I HN 0.432 nan 8.210 nan 0.000 0.410 71 M N -0.202 119.395 119.600 -0.004 0.000 2.086 71 M HA -0.264 4.216 4.480 0.000 0.000 0.261 71 M C 2.361 178.652 176.300 -0.015 0.000 1.067 71 M CA 1.822 57.118 55.300 -0.007 0.000 1.116 71 M CB -0.557 32.038 32.600 -0.009 0.000 1.348 71 M HN 0.265 nan 8.290 nan 0.000 0.407 72 Q N 0.654 120.445 119.800 -0.014 0.000 2.016 72 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 72 Q C 1.730 177.720 176.000 -0.016 0.000 0.978 72 Q CA 1.495 57.288 55.803 -0.017 0.000 0.833 72 Q CB 0.042 28.771 28.738 -0.014 0.000 0.895 72 Q HN 0.572 nan 8.270 nan 0.000 0.427 73 N N 0.076 118.769 118.700 -0.012 0.000 2.109 73 N HA -0.057 4.683 4.740 0.000 0.000 0.188 73 N C -1.002 174.501 175.510 -0.011 0.000 1.034 73 N CA 1.104 54.147 53.050 -0.011 0.000 0.846 73 N CB -1.100 37.382 38.487 -0.009 0.000 1.010 73 N HN 0.272 nan 8.380 nan 0.000 0.425 74 P HA -0.004 nan 4.420 nan 0.000 0.228 74 P C 0.325 177.617 177.300 -0.013 0.000 1.151 74 P CA 0.961 64.058 63.100 -0.005 0.000 0.770 74 P CB 0.223 31.926 31.700 0.004 0.000 0.786 75 R N -1.495 118.991 120.500 -0.025 0.000 2.912 75 R HA 0.406 4.746 4.340 0.000 0.000 0.262 75 R C 0.088 176.359 176.300 -0.048 0.000 1.057 75 R CA -0.534 55.538 56.100 -0.047 0.000 0.981 75 R CB 1.255 31.508 30.300 -0.078 0.000 1.201 75 R HN -0.251 nan 8.270 nan 0.000 0.484 76 Q N -0.350 119.415 119.800 -0.058 0.000 2.142 76 Q HA 0.090 4.430 4.340 0.000 0.000 0.442 76 Q C -1.618 174.386 176.000 0.008 0.000 0.440 76 Q CA -0.384 55.406 55.803 -0.022 0.000 1.034 76 Q CB 0.452 29.189 28.738 -0.003 0.000 0.827 76 Q HN 0.512 nan 8.270 nan 0.000 0.308 77 Y N 2.600 122.839 120.300 -0.102 0.000 2.409 77 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 77 Y C -0.513 175.331 175.900 -0.093 0.000 0.973 77 Y CA -0.674 57.359 58.100 -0.111 0.000 1.064 77 Y CB 0.899 39.297 38.460 -0.102 0.000 1.207 77 Y HN 0.261 nan 8.280 nan 0.000 0.452 78 K N 5.592 125.427 120.400 -0.942 0.000 2.502 78 K HA 0.375 4.695 4.320 0.000 0.000 0.252 78 K C -0.386 175.668 176.600 -0.911 0.000 1.043 78 K CA -0.780 55.110 56.287 -0.663 0.000 0.999 78 K CB 0.775 33.047 32.500 -0.381 0.000 1.343 78 K HN 0.900 nan 8.250 nan 0.000 0.513 79 I N 2.017 122.308 120.570 -0.465 0.000 2.845 79 I HA -0.052 4.118 4.170 0.000 0.000 0.296 79 I C -1.975 173.889 176.117 -0.420 0.000 1.216 79 I CA -1.158 59.927 61.300 -0.360 0.000 1.438 79 I CB 0.558 38.413 38.000 -0.242 0.000 1.342 79 I HN 0.404 nan 8.210 nan 0.000 0.577 80 P HA 0.066 nan 4.420 nan 0.000 0.271 80 P C -1.458 175.655 177.300 -0.312 0.000 1.218 80 P CA -0.211 62.803 63.100 -0.143 0.000 0.780 80 P CB 0.370 32.056 31.700 -0.024 0.000 0.901 81 D N 1.914 122.212 120.400 -0.169 0.000 2.362 81 D HA 0.038 4.678 4.640 0.000 0.000 0.242 81 D C -0.316 175.880 176.300 -0.173 0.000 1.132 81 D CA -0.232 53.669 54.000 -0.165 0.000 0.907 81 D CB 0.454 41.227 40.800 -0.045 0.000 1.195 81 D HN 0.280 nan 8.370 nan 0.000 0.429 82 W N -0.010 121.314 121.300 0.039 0.000 2.181 82 W HA 0.373 5.033 4.660 -0.000 0.000 0.415 82 W C 0.690 177.255 176.519 0.077 0.000 1.689 82 W CA -1.224 56.167 57.345 0.077 0.000 1.859 82 W CB 0.213 29.724 29.460 0.085 0.000 1.425 82 W HN 0.217 nan 8.180 nan 0.000 0.713 83 F N 1.721 121.877 119.950 0.343 0.000 2.539 83 F HA 0.104 4.631 4.527 0.000 0.000 0.340 83 F C 0.490 176.391 175.800 0.167 0.000 1.185 83 F CA -0.515 57.600 58.000 0.191 0.000 1.333 83 F CB 0.127 39.210 39.000 0.137 0.000 1.152 83 F HN 0.038 nan 8.300 nan 0.000 0.602 84 L N 5.264 126.030 121.223 -0.762 0.000 2.584 84 L HA 0.064 4.404 4.340 0.000 0.000 0.272 84 L C -0.948 175.977 176.870 0.091 0.000 1.195 84 L CA 0.685 55.358 54.840 -0.279 0.000 0.920 84 L CB -0.793 41.051 42.059 -0.358 0.000 1.173 84 L HN 0.783 nan 8.230 nan 0.000 0.489 85 N N 2.465 121.222 118.700 0.095 0.000 3.157 85 N HA 0.505 5.245 4.740 0.000 0.000 0.291 85 N C -1.288 174.267 175.510 0.075 0.000 1.515 85 N CA -1.152 51.967 53.050 0.115 0.000 0.807 85 N CB 0.676 39.238 38.487 0.124 0.000 1.672 85 N HN 0.463 nan 8.380 nan 0.000 0.592 86 R N 1.635 122.172 120.500 0.062 0.000 2.309 86 R HA 0.296 4.636 4.340 0.000 0.000 0.331 86 R C -0.667 175.665 176.300 0.053 0.000 1.116 86 R CA 0.331 56.458 56.100 0.046 0.000 0.970 86 R CB -0.296 30.024 30.300 0.034 0.000 1.024 86 R HN 0.673 nan 8.270 nan 0.000 0.472 87 Q N 1.457 121.286 119.800 0.049 0.000 2.573 87 Q HA 0.293 4.633 4.340 0.000 0.000 0.388 87 Q C -0.984 175.033 176.000 0.030 0.000 0.613 87 Q CA -1.054 54.781 55.803 0.053 0.000 0.962 87 Q CB 1.248 30.039 28.738 0.089 0.000 1.032 87 Q HN 0.461 nan 8.270 nan 0.000 0.466 88 K N 2.212 122.628 120.400 0.026 0.000 2.355 88 K HA 0.055 4.375 4.320 0.000 0.000 0.270 88 K C -0.588 176.016 176.600 0.006 0.000 1.003 88 K CA 0.024 56.316 56.287 0.009 0.000 0.957 88 K CB 0.141 32.648 32.500 0.013 0.000 0.939 88 K HN 0.388 nan 8.250 nan 0.000 0.482 89 D N 0.314 120.712 120.400 -0.004 0.000 2.377 89 D HA 0.134 4.774 4.640 0.000 0.000 0.245 89 D C -0.200 176.103 176.300 0.006 0.000 1.196 89 D CA -0.660 53.337 54.000 -0.004 0.000 0.962 89 D CB 0.576 41.372 40.800 -0.008 0.000 1.127 89 D HN 0.177 nan 8.370 nan 0.000 0.471 90 V N -2.577 117.337 119.914 -0.000 0.000 2.481 90 V HA 0.429 4.549 4.120 0.000 0.000 0.286 90 V C 0.239 176.349 176.094 0.027 0.000 1.042 90 V CA -1.008 61.296 62.300 0.006 0.000 0.928 90 V CB 0.805 32.615 31.823 -0.021 0.000 0.986 90 V HN 0.631 nan 8.190 nan 0.000 0.462 91 K N 2.836 123.267 120.400 0.051 0.000 2.144 91 K HA 0.277 4.597 4.320 0.000 0.000 0.270 91 K C -0.186 176.433 176.600 0.031 0.000 1.005 91 K CA -0.552 55.771 56.287 0.060 0.000 0.932 91 K CB 0.818 33.373 32.500 0.091 0.000 1.021 91 K HN 1.045 nan 8.250 nan 0.000 0.462 92 D N 1.454 121.869 120.400 0.025 0.000 2.339 92 D HA 0.253 4.893 4.640 0.000 0.000 0.245 92 D C -0.075 176.231 176.300 0.011 0.000 1.115 92 D CA -0.508 53.502 54.000 0.017 0.000 0.917 92 D CB 1.404 42.215 40.800 0.020 0.000 1.192 92 D HN 0.607 nan 8.370 nan 0.000 0.428 93 G N 0.613 109.418 108.800 0.008 0.000 4.377 93 G HA2 0.087 4.047 3.960 0.000 0.000 0.251 93 G HA3 0.087 4.047 3.960 0.000 0.000 0.251 93 G C 0.495 175.400 174.900 0.008 0.000 2.912 93 G CA -0.520 44.579 45.100 -0.001 0.000 0.606 93 G HN 0.420 nan 8.290 nan 0.000 0.282 94 K N 0.377 120.803 120.400 0.043 0.000 2.057 94 K HA 0.048 4.368 4.320 0.000 0.000 0.207 94 K C 0.322 176.992 176.600 0.117 0.000 1.049 94 K CA 1.018 57.347 56.287 0.071 0.000 0.931 94 K CB -0.120 32.431 32.500 0.084 0.000 0.714 94 K HN 0.435 nan 8.250 nan 0.000 0.440 95 Y N -0.618 119.669 120.300 -0.021 0.000 2.605 95 Y HA 0.351 4.901 4.550 0.000 0.000 0.343 95 Y C -0.671 175.207 175.900 -0.036 0.000 1.036 95 Y CA -1.179 56.906 58.100 -0.025 0.000 1.065 95 Y CB 1.500 39.949 38.460 -0.019 0.000 1.288 95 Y HN 0.045 nan 8.280 nan 0.000 0.481 96 S N 2.705 117.973 115.700 -0.721 0.000 2.572 96 S HA 0.538 5.008 4.470 0.000 0.000 0.279 96 S C -0.755 173.801 174.600 -0.074 0.000 1.341 96 S CA -0.343 57.624 58.200 -0.389 0.000 1.043 96 S CB 1.119 64.031 63.200 -0.481 0.000 0.887 96 S HN 0.733 nan 8.310 nan 0.000 0.516 97 Q N -0.351 119.417 119.800 -0.054 0.000 2.814 97 Q HA 0.544 4.884 4.340 0.000 0.000 0.322 97 Q C -1.409 174.571 176.000 -0.034 0.000 0.888 97 Q CA -1.195 54.609 55.803 0.002 0.000 0.768 97 Q CB 1.777 30.523 28.738 0.014 0.000 1.443 97 Q HN 0.809 nan 8.270 nan 0.000 0.497 98 V N -0.070 119.831 119.914 -0.023 0.000 2.407 98 V HA 0.556 4.676 4.120 0.000 0.000 0.278 98 V C -0.667 175.402 176.094 -0.041 0.000 1.037 98 V CA -0.447 61.832 62.300 -0.035 0.000 0.900 98 V CB 0.168 31.977 31.823 -0.025 0.000 0.983 98 V HN 0.516 nan 8.190 nan 0.000 0.459 99 L N 4.124 125.315 121.223 -0.053 0.000 2.755 99 L HA 0.881 5.221 4.340 0.000 0.000 0.243 99 L C 1.138 177.978 176.870 -0.049 0.000 1.579 99 L CA -0.246 54.561 54.840 -0.056 0.000 1.669 99 L CB 0.172 42.191 42.059 -0.065 0.000 2.294 99 L HN 0.884 nan 8.230 nan 0.000 0.588 100 A N 0.449 123.239 122.820 -0.050 0.000 2.546 100 A HA 0.023 4.343 4.320 0.000 0.000 0.243 100 A C 1.150 178.710 177.584 -0.041 0.000 1.063 100 A CA 0.404 52.416 52.037 -0.041 0.000 0.757 100 A CB -0.688 18.290 19.000 -0.037 0.000 0.991 100 A HN 0.776 nan 8.150 nan 0.000 0.503 101 N N 2.499 121.177 118.700 -0.037 0.000 2.192 101 N HA -0.190 4.550 4.740 0.000 0.000 0.188 101 N C 1.696 177.177 175.510 -0.048 0.000 1.013 101 N CA 1.545 54.570 53.050 -0.042 0.000 0.863 101 N CB -0.196 38.270 38.487 -0.034 0.000 0.990 101 N HN 0.764 nan 8.380 nan 0.000 0.430 102 G N 2.138 110.916 108.800 -0.037 0.000 2.440 102 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 102 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 102 G C 1.508 176.377 174.900 -0.052 0.000 1.154 102 G CA 0.388 45.468 45.100 -0.034 0.000 0.767 102 G HN 0.305 nan 8.290 nan 0.000 0.552 103 L N 0.959 122.151 121.223 -0.051 0.000 1.994 103 L HA -0.068 4.272 4.340 0.000 0.000 0.208 103 L C 2.256 179.016 176.870 -0.183 0.000 1.071 103 L CA 2.969 57.742 54.840 -0.112 0.000 0.745 103 L CB -0.988 41.024 42.059 -0.077 0.000 0.892 103 L HN 0.263 nan 8.230 nan 0.000 0.431 104 D N 0.277 120.595 120.400 -0.137 0.000 2.097 104 D HA -0.237 4.403 4.640 0.000 0.000 0.195 104 D C 1.969 178.182 176.300 -0.145 0.000 0.989 104 D CA 1.695 55.607 54.000 -0.147 0.000 0.827 104 D CB -0.157 40.579 40.800 -0.106 0.000 0.966 104 D HN 0.585 nan 8.370 nan 0.000 0.456 105 N N 0.807 119.441 118.700 -0.110 0.000 2.142 105 N HA -0.209 4.531 4.740 0.000 0.000 0.186 105 N C 1.736 177.177 175.510 -0.115 0.000 1.023 105 N CA 1.328 54.319 53.050 -0.099 0.000 0.852 105 N CB -0.576 37.869 38.487 -0.070 0.000 0.998 105 N HN 0.265 nan 8.380 nan 0.000 0.424 106 K N 0.089 120.415 120.400 -0.123 0.000 1.985 106 K HA -0.069 4.251 4.320 0.000 0.000 0.210 106 K C 2.164 178.663 176.600 -0.169 0.000 1.047 106 K CA 1.046 57.258 56.287 -0.125 0.000 0.932 106 K CB -0.266 32.170 32.500 -0.106 0.000 0.716 106 K HN 0.145 nan 8.250 nan 0.000 0.439 107 L N 1.332 122.408 121.223 -0.246 0.000 2.017 107 L HA -0.107 4.233 4.340 0.000 0.000 0.208 107 L C 2.425 179.156 176.870 -0.233 0.000 1.073 107 L CA 1.689 56.361 54.840 -0.279 0.000 0.745 107 L CB -0.531 41.291 42.059 -0.395 0.000 0.894 107 L HN 0.115 nan 8.230 nan 0.000 0.432 108 R N 0.186 120.556 120.500 -0.217 0.000 2.081 108 R HA -0.191 4.149 4.340 0.000 0.000 0.235 108 R C 2.254 178.452 176.300 -0.171 0.000 1.131 108 R CA 1.803 57.783 56.100 -0.200 0.000 0.960 108 R CB -0.405 29.784 30.300 -0.184 0.000 0.856 108 R HN 0.762 nan 8.270 nan 0.000 0.436 109 E N -0.401 119.713 120.200 -0.143 0.000 2.077 109 E HA -0.207 4.143 4.350 0.000 0.000 0.193 109 E C 1.052 177.577 176.600 -0.125 0.000 0.989 109 E CA 1.511 57.842 56.400 -0.115 0.000 0.800 109 E CB -0.336 29.310 29.700 -0.090 0.000 0.746 109 E HN 0.276 nan 8.360 nan 0.000 0.452 110 D N 0.926 121.242 120.400 -0.140 0.000 2.084 110 D HA -0.118 4.522 4.640 0.000 0.000 0.194 110 D C 2.111 178.294 176.300 -0.196 0.000 0.990 110 D CA 1.022 54.937 54.000 -0.142 0.000 0.826 110 D CB -0.223 40.496 40.800 -0.135 0.000 0.971 110 D HN 0.170 nan 8.370 nan 0.000 0.453 111 L N 1.272 122.334 121.223 -0.268 0.000 2.083 111 L HA -0.117 4.223 4.340 0.000 0.000 0.209 111 L C 2.253 178.925 176.870 -0.330 0.000 1.083 111 L CA 1.362 55.954 54.840 -0.413 0.000 0.752 111 L CB -0.610 41.174 42.059 -0.458 0.000 0.899 111 L HN 0.032 nan 8.230 nan 0.000 0.433 112 E N -0.716 119.346 120.200 -0.229 0.000 2.072 112 E HA -0.233 4.117 4.350 0.000 0.000 0.191 112 E C 2.294 178.825 176.600 -0.115 0.000 0.985 112 E CA 0.855 57.155 56.400 -0.166 0.000 0.801 112 E CB -0.145 29.484 29.700 -0.118 0.000 0.750 112 E HN 0.356 nan 8.360 nan 0.000 0.452 113 R N 0.870 121.307 120.500 -0.105 0.000 2.082 113 R HA -0.168 4.172 4.340 0.000 0.000 0.234 113 R C 2.225 178.496 176.300 -0.049 0.000 1.136 113 R CA 1.320 57.381 56.100 -0.064 0.000 0.935 113 R CB -0.147 30.116 30.300 -0.062 0.000 0.842 113 R HN 0.118 nan 8.270 nan 0.000 0.430 114 L N 1.171 122.354 121.223 -0.067 0.000 2.083 114 L HA -0.129 4.211 4.340 0.000 0.000 0.209 114 L C 2.464 179.333 176.870 -0.002 0.000 1.083 114 L CA 1.694 56.513 54.840 -0.035 0.000 0.752 114 L CB -1.150 40.896 42.059 -0.022 0.000 0.899 114 L HN 0.319 nan 8.230 nan 0.000 0.433 115 K N 0.704 121.070 120.400 -0.055 0.000 2.097 115 K HA -0.171 4.149 4.320 0.000 0.000 0.206 115 K C 2.099 178.802 176.600 0.171 0.000 1.049 115 K CA 1.209 57.451 56.287 -0.076 0.000 0.933 115 K CB 0.141 32.412 32.500 -0.382 0.000 0.717 115 K HN 0.195 nan 8.250 nan 0.000 0.442 116 K N 0.220 120.679 120.400 0.098 0.000 2.209 116 K HA -0.104 4.216 4.320 0.000 0.000 0.204 116 K C 0.814 177.491 176.600 0.128 0.000 1.048 116 K CA 0.955 57.319 56.287 0.127 0.000 0.940 116 K CB -0.265 32.268 32.500 0.054 0.000 0.729 116 K HN 0.223 nan 8.250 nan 0.000 0.451 117 I N -3.335 117.296 120.570 0.102 0.000 3.076 117 I HA 0.208 4.378 4.170 0.000 0.000 0.313 117 I C 0.972 177.154 176.117 0.108 0.000 1.053 117 I CA -0.746 60.602 61.300 0.080 0.000 1.048 117 I CB 0.838 38.862 38.000 0.040 0.000 1.264 117 I HN -0.304 nan 8.210 nan 0.000 0.498 118 R N 2.131 122.678 120.500 0.079 0.000 2.200 118 R HA 0.039 4.379 4.340 0.000 0.000 0.234 118 R C 0.671 177.027 176.300 0.094 0.000 1.127 118 R CA 0.951 57.104 56.100 0.088 0.000 0.989 118 R CB -1.087 29.251 30.300 0.063 0.000 0.869 118 R HN 0.894 nan 8.270 nan 0.000 0.459 119 A N 1.894 124.733 122.820 0.032 0.000 2.622 119 A HA -0.154 4.166 4.320 0.000 0.000 0.235 119 A C 1.022 178.564 177.584 -0.070 0.000 1.013 119 A CA 0.827 52.803 52.037 -0.102 0.000 0.765 119 A CB -0.081 18.817 19.000 -0.169 0.000 0.921 119 A HN 0.598 nan 8.150 nan 0.000 0.506 120 H N 1.553 120.669 119.070 0.076 0.000 2.353 120 H HA -0.165 4.391 4.556 0.000 0.000 0.300 120 H C 1.929 177.294 175.328 0.063 0.000 1.090 120 H CA 1.451 57.534 56.048 0.058 0.000 1.327 120 H CB -0.192 29.573 29.762 0.006 0.000 1.383 120 H HN 0.738 nan 8.280 nan 0.000 0.508 121 R N 1.232 121.665 120.500 -0.112 0.000 2.091 121 R HA -0.117 4.223 4.340 0.000 0.000 0.238 121 R C 2.568 178.917 176.300 0.082 0.000 1.136 121 R CA 1.496 57.589 56.100 -0.012 0.000 0.959 121 R CB -0.749 29.554 30.300 0.005 0.000 0.856 121 R HN 0.532 nan 8.270 nan 0.000 0.437 122 G N 1.112 109.997 108.800 0.142 0.000 2.418 122 G HA2 -0.234 3.727 3.960 0.000 0.000 0.217 122 G HA3 -0.234 3.727 3.960 0.000 0.000 0.217 122 G C 1.500 176.592 174.900 0.320 0.000 1.158 122 G CA 0.720 45.940 45.100 0.199 0.000 0.771 122 G HN 0.245 nan 8.290 nan 0.000 0.545 123 L N -0.270 121.238 121.223 0.475 0.000 2.046 123 L HA -0.043 4.297 4.340 0.000 0.000 0.208 123 L C 3.182 180.432 176.870 0.633 0.000 1.077 123 L CA 0.774 56.051 54.840 0.728 0.000 0.747 123 L CB -0.391 41.925 42.059 0.428 0.000 0.896 123 L HN 0.067 nan 8.230 nan 0.000 0.432 124 R N -0.476 120.168 120.500 0.240 0.000 2.096 124 R HA -0.135 4.205 4.340 0.000 0.000 0.235 124 R C 2.194 178.549 176.300 0.092 0.000 1.127 124 R CA 1.180 57.339 56.100 0.098 0.000 0.968 124 R CB -0.899 29.334 30.300 -0.111 0.000 0.861 124 R HN 0.520 nan 8.270 nan 0.000 0.440 125 H N -0.540 118.592 119.070 0.102 0.000 2.357 125 H HA -0.060 4.496 4.556 0.000 0.000 0.301 125 H C 2.116 177.437 175.328 -0.011 0.000 1.082 125 H CA 1.240 57.272 56.048 -0.027 0.000 1.342 125 H CB -0.354 29.286 29.762 -0.203 0.000 1.389 125 H HN 0.134 nan 8.280 nan 0.000 0.511 126 F N -0.420 119.674 119.950 0.241 0.000 2.102 126 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 126 F C 2.334 178.165 175.800 0.051 0.000 1.105 126 F CA 0.936 58.996 58.000 0.101 0.000 1.239 126 F CB -0.860 38.148 39.000 0.013 0.000 0.991 126 F HN 0.123 nan 8.300 nan 0.000 0.474 127 W N -0.157 121.296 121.300 0.255 0.000 2.388 127 W HA 0.157 4.817 4.660 0.000 0.000 0.294 127 W C 2.046 178.625 176.519 0.100 0.000 1.212 127 W CA 1.531 58.963 57.345 0.145 0.000 1.271 127 W CB -0.871 28.651 29.460 0.104 0.000 1.126 127 W HN 0.176 nan 8.180 nan 0.000 0.535 128 G N -0.391 108.584 108.800 0.291 0.000 2.132 128 G HA2 -0.239 3.721 3.960 0.000 0.000 0.228 128 G HA3 -0.239 3.721 3.960 0.000 0.000 0.228 128 G C -0.192 174.807 174.900 0.165 0.000 1.000 128 G CA -0.190 45.023 45.100 0.189 0.000 0.693 128 G HN 0.148 nan 8.290 nan 0.000 0.515 129 L N 0.535 121.862 121.223 0.172 0.000 2.375 129 L HA 0.624 4.964 4.340 0.000 0.000 0.268 129 L C 0.842 177.728 176.870 0.026 0.000 1.058 129 L CA -0.726 54.171 54.840 0.094 0.000 0.803 129 L CB 0.851 42.952 42.059 0.069 0.000 1.212 129 L HN 0.185 nan 8.230 nan 0.000 0.451 130 R N 1.719 122.221 120.500 0.004 0.000 2.585 130 R HA -0.009 4.331 4.340 0.000 0.000 0.275 130 R C 0.631 176.900 176.300 -0.053 0.000 1.018 130 R CA 0.008 56.100 56.100 -0.013 0.000 1.072 130 R CB 0.687 30.983 30.300 -0.007 0.000 0.953 130 R HN 0.588 nan 8.270 nan 0.000 0.419 131 V N 4.073 123.941 119.914 -0.077 0.000 3.052 131 V HA -0.097 4.023 4.120 0.000 0.000 0.254 131 V C 2.103 178.178 176.094 -0.031 0.000 1.100 131 V CA 1.232 63.468 62.300 -0.107 0.000 1.112 131 V CB -0.246 31.452 31.823 -0.207 0.000 0.738 131 V HN 0.582 nan 8.190 nan 0.000 0.469 132 R N 0.505 120.997 120.500 -0.013 0.000 2.148 132 R HA 0.037 4.377 4.340 0.000 0.000 0.227 132 R C 1.775 178.061 176.300 -0.023 0.000 1.103 132 R CA 0.989 57.089 56.100 0.000 0.000 0.983 132 R CB -0.636 29.672 30.300 0.013 0.000 0.874 132 R HN 0.654 nan 8.270 nan 0.000 0.451 133 G N 0.597 109.366 108.800 -0.051 0.000 2.154 133 G HA2 -0.228 3.732 3.960 0.000 0.000 0.186 133 G HA3 -0.228 3.732 3.960 0.000 0.000 0.186 133 G C -0.258 174.577 174.900 -0.109 0.000 1.000 133 G CA -0.149 44.896 45.100 -0.091 0.000 0.664 133 G HN 0.307 nan 8.290 nan 0.000 0.513 134 Q N 0.093 119.853 119.800 -0.067 0.000 2.368 134 Q HA 0.610 4.950 4.340 0.000 0.000 0.237 134 Q C 0.485 176.445 176.000 -0.066 0.000 0.987 134 Q CA -0.309 55.470 55.803 -0.041 0.000 0.896 134 Q CB 0.449 29.190 28.738 0.004 0.000 1.241 134 Q HN 0.616 nan 8.270 nan 0.000 0.485 135 H N -0.608 118.444 119.070 -0.031 0.000 2.771 135 H HA 0.074 4.630 4.556 -0.000 0.000 0.364 135 H C 0.764 176.072 175.328 -0.033 0.000 1.133 135 H CA 0.959 56.986 56.048 -0.035 0.000 1.423 135 H CB 0.855 30.598 29.762 -0.031 0.000 1.425 135 H HN 0.762 nan 8.280 nan 0.000 0.606 136 T N -1.500 113.118 114.554 0.107 0.000 3.092 136 T HA 0.127 4.477 4.350 0.000 0.000 0.258 136 T C 1.248 175.979 174.700 0.051 0.000 1.031 136 T CA -0.285 61.843 62.100 0.048 0.000 0.925 136 T CB 0.084 68.956 68.868 0.008 0.000 1.036 136 T HN 0.406 nan 8.240 nan 0.000 0.544 137 K N 1.108 121.557 120.400 0.081 0.000 2.057 137 K HA 0.019 4.339 4.320 0.000 0.000 0.206 137 K C 1.422 178.023 176.600 0.001 0.000 1.050 137 K CA 1.441 57.741 56.287 0.022 0.000 0.935 137 K CB -0.084 32.392 32.500 -0.039 0.000 0.715 137 K HN 0.340 nan 8.250 nan 0.000 0.439 138 T N -0.055 114.503 114.554 0.006 0.000 2.235 138 T HA 0.025 4.375 4.350 0.000 0.000 0.194 138 T C 0.684 175.382 174.700 -0.003 0.000 0.754 138 T CA -0.029 62.066 62.100 -0.008 0.000 1.547 138 T CB -0.119 68.738 68.868 -0.017 0.000 3.195 138 T HN 0.304 nan 8.240 nan 0.000 0.408 139 T N -0.762 113.788 114.554 -0.006 0.000 2.649 139 T HA 0.367 4.717 4.350 0.000 0.000 0.337 139 T C 1.303 175.997 174.700 -0.011 0.000 1.070 139 T CA 0.329 62.420 62.100 -0.016 0.000 1.052 139 T CB -0.274 68.583 68.868 -0.019 0.000 0.994 139 T HN 1.412 nan 8.240 nan 0.000 0.544 140 G N 0.449 109.233 108.800 -0.027 0.000 2.134 140 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 140 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 140 G C 0.998 175.878 174.900 -0.032 0.000 0.993 140 G CA 0.300 45.385 45.100 -0.024 0.000 0.669 140 G HN 0.662 nan 8.290 nan 0.000 0.519 141 R N -0.224 120.249 120.500 -0.046 0.000 2.120 141 R HA 0.012 4.352 4.340 0.000 0.000 0.234 141 R C 1.162 177.423 176.300 -0.065 0.000 1.123 141 R CA 0.528 56.601 56.100 -0.044 0.000 0.975 141 R CB -0.251 30.023 30.300 -0.043 0.000 0.866 141 R HN 0.271 nan 8.270 nan 0.000 0.446 142 R N 1.565 121.985 120.500 -0.132 0.000 2.770 142 R HA 0.030 4.370 4.340 0.000 0.000 0.361 142 R C 0.714 176.958 176.300 -0.092 0.000 0.860 142 R CA 0.885 56.861 56.100 -0.206 0.000 1.071 142 R CB -1.070 28.933 30.300 -0.496 0.000 0.907 142 R HN 0.491 nan 8.270 nan 0.000 0.403 143 G N 1.742 110.522 108.800 -0.033 0.000 2.373 143 G HA2 -0.042 3.918 3.960 0.000 0.000 0.250 143 G HA3 -0.042 3.918 3.960 0.000 0.000 0.250 143 G C -1.077 173.838 174.900 0.024 0.000 1.304 143 G CA -1.038 44.076 45.100 0.023 0.000 0.948 143 G HN 0.373 nan 8.290 nan 0.000 0.474 144 R N 0.801 121.324 120.500 0.038 0.000 2.679 144 R HA 0.394 4.734 4.340 0.000 0.000 0.268 144 R C 1.053 177.367 176.300 0.023 0.000 1.044 144 R CA 0.721 56.842 56.100 0.035 0.000 1.105 144 R CB 0.479 30.805 30.300 0.043 0.000 0.989 144 R HN 0.861 nan 8.270 nan 0.000 0.447 145 T N -2.227 112.339 114.554 0.020 0.000 2.814 145 T HA 0.228 4.578 4.350 0.000 0.000 0.284 145 T C 0.501 175.210 174.700 0.015 0.000 0.998 145 T CA -0.851 61.256 62.100 0.013 0.000 0.935 145 T CB 0.903 69.777 68.868 0.011 0.000 1.167 145 T HN 0.282 nan 8.240 nan 0.000 0.545 146 V N 0.596 120.516 119.914 0.010 0.000 2.649 146 V HA 0.613 4.733 4.120 0.000 0.000 0.292 146 V C 0.950 177.051 176.094 0.012 0.000 1.055 146 V CA 0.177 62.483 62.300 0.011 0.000 1.023 146 V CB 0.506 32.332 31.823 0.006 0.000 0.992 146 V HN 1.192 nan 8.190 nan 0.000 0.480 147 G N 4.305 113.113 108.800 0.014 0.000 2.535 147 G HA2 0.540 4.500 3.960 0.000 0.000 0.282 147 G HA3 0.540 4.500 3.960 0.000 0.000 0.282 147 G C -0.344 174.562 174.900 0.010 0.000 1.350 147 G CA 0.101 45.209 45.100 0.013 0.000 1.039 147 G HN 1.457 nan 8.290 nan 0.000 0.509 148 V N -1.975 117.945 119.914 0.009 0.000 2.815 148 V HA 0.757 4.877 4.120 0.000 0.000 0.314 148 V C 0.402 176.500 176.094 0.007 0.000 1.064 148 V CA -0.402 61.902 62.300 0.007 0.000 0.952 148 V CB 1.131 32.958 31.823 0.007 0.000 1.020 148 V HN 1.110 nan 8.190 nan 0.000 0.439 149 S N 2.583 118.286 115.700 0.005 0.000 2.584 149 S HA 0.420 4.890 4.470 0.000 0.000 0.270 149 S C -0.129 174.473 174.600 0.005 0.000 1.346 149 S CA -0.394 57.809 58.200 0.004 0.000 1.018 149 S CB 0.442 63.643 63.200 0.003 0.000 0.899 149 S HN 1.140 nan 8.310 nan 0.000 0.542 150 K N 0.656 121.059 120.400 0.005 0.000 2.185 150 K HA 0.464 4.784 4.320 0.000 0.000 0.240 150 K C -0.539 176.064 176.600 0.004 0.000 0.983 150 K CA -1.154 55.136 56.287 0.005 0.000 0.873 150 K CB 0.867 33.371 32.500 0.006 0.000 1.118 150 K HN 0.598 nan 8.250 nan 0.000 0.441 151 K N 1.656 122.058 120.400 0.004 0.000 2.401 151 K HA -0.017 4.303 4.320 0.000 0.000 0.278 151 K C -0.373 176.229 176.600 0.003 0.000 1.018 151 K CA -0.093 56.196 56.287 0.003 0.000 0.981 151 K CB 0.545 33.047 32.500 0.003 0.000 0.933 151 K HN 0.700 nan 8.250 nan 0.000 0.477 152 K N 0.000 120.401 120.400 0.002 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.288 56.287 0.002 0.000 0.838 152 K CB 0.000 32.501 32.500 0.001 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543