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 3mmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHALHFSASD KAALYREVLP QIESVVADET DWVANLANTA AVLKEAFGWF DATA SEQUENCE WVGFYLVDTR SDELVLAPFQ GPLAcTRIPF GRGVCGQAWA KGGTVVVGDV DATA SEQUENCE DAHPDHIAcS SLSRSEIVVP LFSDGRCIGV LDADSEHLAQ FDETDALYLG DATA SEQUENCE ELAKILEKRF EASRQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 H N 1.321 120.383 119.070 -0.014 0.000 2.815 2 H HA 0.664 5.219 4.556 -0.002 0.000 0.350 2 H C -0.113 175.199 175.328 -0.026 0.000 1.080 2 H CA 0.353 56.389 56.048 -0.019 0.000 1.433 2 H CB 0.947 30.698 29.762 -0.018 0.000 1.432 2 H HN 0.683 nan 8.280 nan 0.000 0.592 3 A N 4.420 127.294 122.820 0.089 0.000 2.465 3 A HA 0.449 4.768 4.320 -0.002 0.000 0.292 3 A C -0.951 176.602 177.584 -0.052 0.000 1.041 3 A CA -0.695 51.351 52.037 0.015 0.000 0.718 3 A CB 1.013 20.017 19.000 0.006 0.000 1.266 3 A HN 0.537 nan 8.150 nan 0.000 0.403 4 L N 2.388 123.530 121.223 -0.136 0.000 2.343 4 L HA 0.649 4.988 4.340 -0.002 0.000 0.275 4 L C -0.043 176.529 176.870 -0.496 0.000 1.056 4 L CA -0.872 53.723 54.840 -0.407 0.000 0.804 4 L CB 1.545 43.287 42.059 -0.530 0.000 1.203 4 L HN 0.922 nan 8.230 nan 0.000 0.440 5 H N -0.014 118.680 119.070 -0.626 0.000 2.589 5 H HA 0.576 5.132 4.556 -0.001 0.000 0.335 5 H C -1.520 173.358 175.328 -0.750 0.000 1.019 5 H CA -0.949 54.786 56.048 -0.522 0.000 1.213 5 H CB 0.606 30.217 29.762 -0.252 0.000 1.472 5 H HN 0.275 nan 8.280 nan 0.000 0.508 6 F N 2.355 122.284 119.950 -0.035 0.000 2.382 6 F HA 0.326 4.852 4.527 -0.003 0.000 0.361 6 F C 0.967 176.743 175.800 -0.040 0.000 1.109 6 F CA -0.722 57.227 58.000 -0.084 0.000 1.031 6 F CB 1.838 40.721 39.000 -0.195 0.000 1.234 6 F HN 0.753 nan 8.300 nan 0.000 0.445 7 S N 1.900 117.673 115.700 0.121 0.000 2.452 7 S HA 0.356 4.825 4.470 -0.002 0.000 0.225 7 S C 1.140 175.755 174.600 0.024 0.000 1.057 7 S CA 0.246 58.481 58.200 0.059 0.000 0.949 7 S CB -0.273 62.946 63.200 0.032 0.000 0.836 7 S HN 0.635 nan 8.310 nan 0.000 0.518 8 A N 2.161 124.991 122.820 0.017 0.000 2.561 8 A HA 0.418 4.737 4.320 -0.002 0.000 0.234 8 A C 1.189 178.752 177.584 -0.036 0.000 1.055 8 A CA 0.354 52.387 52.037 -0.007 0.000 0.756 8 A CB 0.017 19.011 19.000 -0.011 0.000 0.986 8 A HN 0.844 nan 8.150 nan 0.000 0.505 9 S N 0.171 115.858 115.700 -0.021 0.000 2.539 9 S HA 0.201 4.670 4.470 -0.002 0.000 0.221 9 S C 0.018 174.611 174.600 -0.012 0.000 0.987 9 S CA 0.397 58.580 58.200 -0.028 0.000 0.929 9 S CB -0.200 62.990 63.200 -0.016 0.000 0.832 9 S HN 0.816 nan 8.310 nan 0.000 0.492 10 D N 1.244 121.651 120.400 0.010 0.000 2.248 10 D HA 0.344 4.983 4.640 -0.002 0.000 0.246 10 D C 0.905 177.252 176.300 0.079 0.000 1.027 10 D CA -0.749 53.282 54.000 0.050 0.000 0.853 10 D CB 1.554 42.394 40.800 0.065 0.000 1.243 10 D HN -0.052 nan 8.370 nan 0.000 0.462 11 K N 2.735 123.222 120.400 0.144 0.000 2.001 11 K HA -0.254 4.065 4.320 -0.002 0.000 0.214 11 K C 1.673 178.486 176.600 0.354 0.000 1.050 11 K CA 1.677 58.122 56.287 0.264 0.000 0.934 11 K CB -0.312 32.391 32.500 0.339 0.000 0.718 11 K HN 0.532 nan 8.250 nan 0.000 0.443 12 A N 0.944 123.975 122.820 0.351 0.000 1.902 12 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 12 A C 2.351 180.059 177.584 0.208 0.000 1.181 12 A CA 2.087 54.362 52.037 0.396 0.000 0.623 12 A CB -0.842 18.374 19.000 0.360 0.000 0.818 12 A HN 0.547 nan 8.150 nan 0.000 0.443 13 A N -0.719 122.185 122.820 0.140 0.000 1.933 13 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 13 A C 2.127 179.730 177.584 0.032 0.000 1.175 13 A CA 1.755 53.836 52.037 0.073 0.000 0.628 13 A CB -0.567 18.468 19.000 0.059 0.000 0.814 13 A HN 0.640 nan 8.150 nan 0.000 0.444 14 L N -1.681 119.549 121.223 0.012 0.000 2.056 14 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 14 L C 2.256 179.100 176.870 -0.045 0.000 1.078 14 L CA 1.788 56.569 54.840 -0.098 0.000 0.749 14 L CB -0.835 41.028 42.059 -0.326 0.000 0.901 14 L HN 0.455 nan 8.230 nan 0.000 0.433 15 Y N 0.148 120.478 120.300 0.051 0.000 2.128 15 Y HA -0.244 4.305 4.550 -0.002 0.000 0.284 15 Y C 2.744 178.484 175.900 -0.266 0.000 1.154 15 Y CA 1.872 59.927 58.100 -0.074 0.000 1.149 15 Y CB -0.428 37.785 38.460 -0.410 0.000 0.976 15 Y HN 0.150 nan 8.280 nan 0.000 0.505 16 R N -0.185 120.213 120.500 -0.170 0.000 2.120 16 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 16 R C 2.176 178.472 176.300 -0.005 0.000 1.123 16 R CA 1.585 57.623 56.100 -0.104 0.000 0.975 16 R CB -0.312 29.965 30.300 -0.037 0.000 0.866 16 R HN 0.477 nan 8.270 nan 0.000 0.446 17 E N 0.676 120.879 120.200 0.004 0.000 2.072 17 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 17 E C 1.903 178.474 176.600 -0.049 0.000 0.982 17 E CA 1.461 57.871 56.400 0.016 0.000 0.803 17 E CB 0.283 30.000 29.700 0.028 0.000 0.755 17 E HN 0.282 nan 8.360 nan 0.000 0.453 18 V N -1.580 118.315 119.914 -0.031 0.000 2.825 18 V HA -0.021 4.098 4.120 -0.002 0.000 0.246 18 V C 2.102 178.220 176.094 0.040 0.000 1.068 18 V CA 0.283 62.560 62.300 -0.039 0.000 1.088 18 V CB -0.237 31.611 31.823 0.042 0.000 0.733 18 V HN 0.088 nan 8.190 nan 0.000 0.468 19 L N 0.891 122.178 121.223 0.107 0.000 2.042 19 L HA 0.008 4.347 4.340 -0.002 0.000 0.210 19 L C 0.095 177.014 176.870 0.082 0.000 1.076 19 L CA 2.543 57.465 54.840 0.136 0.000 0.749 19 L CB -2.013 40.148 42.059 0.169 0.000 0.893 19 L HN 0.344 nan 8.230 nan 0.000 0.432 20 P HA -0.140 nan 4.420 nan 0.000 0.219 20 P C 1.557 178.864 177.300 0.011 0.000 1.150 20 P CA 1.081 64.206 63.100 0.042 0.000 0.814 20 P CB 0.015 31.743 31.700 0.046 0.000 0.787 21 Q N -0.693 119.084 119.800 -0.038 0.000 2.079 21 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 21 Q C 2.166 178.131 176.000 -0.057 0.000 0.974 21 Q CA 1.141 56.893 55.803 -0.085 0.000 0.840 21 Q CB -0.577 28.025 28.738 -0.226 0.000 0.898 21 Q HN 0.281 nan 8.270 nan 0.000 0.430 22 I N 0.858 121.421 120.570 -0.013 0.000 2.163 22 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 22 I C 2.487 178.610 176.117 0.010 0.000 1.085 22 I CA 1.284 62.593 61.300 0.015 0.000 1.347 22 I CB -0.345 37.705 38.000 0.084 0.000 1.044 22 I HN 0.304 nan 8.210 nan 0.000 0.408 23 E N 1.005 121.226 120.200 0.035 0.000 2.085 23 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 23 E C 2.275 178.880 176.600 0.008 0.000 0.994 23 E CA 2.023 58.447 56.400 0.039 0.000 0.801 23 E CB 0.040 29.774 29.700 0.057 0.000 0.743 23 E HN 0.563 nan 8.360 nan 0.000 0.453 24 S N -0.463 115.232 115.700 -0.009 0.000 2.387 24 S HA -0.086 4.383 4.470 -0.002 0.000 0.226 24 S C 2.107 176.633 174.600 -0.123 0.000 1.026 24 S CA 1.001 59.190 58.200 -0.018 0.000 0.972 24 S CB -0.308 62.904 63.200 0.021 0.000 0.814 24 S HN 0.143 nan 8.310 nan 0.000 0.477 25 V N 2.648 122.430 119.914 -0.219 0.000 2.343 25 V HA -0.133 3.986 4.120 -0.002 0.000 0.247 25 V C 2.809 178.766 176.094 -0.230 0.000 1.051 25 V CA 1.720 63.767 62.300 -0.421 0.000 1.036 25 V CB -0.781 30.867 31.823 -0.293 0.000 0.654 25 V HN 0.677 nan 8.190 nan 0.000 0.451 26 V N -1.364 118.490 119.914 -0.099 0.000 3.041 26 V HA 0.091 4.210 4.120 -0.002 0.000 0.260 26 V C 2.343 178.436 176.094 -0.001 0.000 1.105 26 V CA 1.402 63.683 62.300 -0.031 0.000 1.125 26 V CB -0.904 30.929 31.823 0.016 0.000 0.730 26 V HN 0.350 nan 8.190 nan 0.000 0.479 27 A N 0.601 123.417 122.820 -0.007 0.000 2.019 27 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 27 A C 1.879 179.477 177.584 0.023 0.000 1.164 27 A CA 1.986 54.033 52.037 0.018 0.000 0.644 27 A CB -0.714 18.300 19.000 0.025 0.000 0.805 27 A HN 0.606 nan 8.150 nan 0.000 0.449 28 D N -1.230 119.178 120.400 0.013 0.000 2.340 28 D HA 0.144 4.783 4.640 -0.002 0.000 0.220 28 D C 0.128 176.454 176.300 0.043 0.000 1.039 28 D CA 0.349 54.381 54.000 0.053 0.000 0.866 28 D CB 0.190 41.073 40.800 0.138 0.000 0.913 28 D HN 0.403 nan 8.370 nan 0.000 0.523 29 E N -1.686 118.529 120.200 0.025 0.000 2.331 29 E HA 0.269 4.618 4.350 -0.002 0.000 0.275 29 E C 0.421 177.041 176.600 0.034 0.000 0.895 29 E CA -0.393 56.023 56.400 0.027 0.000 0.753 29 E CB 1.248 30.958 29.700 0.017 0.000 1.216 29 E HN -0.091 nan 8.360 nan 0.000 0.434 30 T N -0.057 114.516 114.554 0.031 0.000 3.037 30 T HA 0.162 4.511 4.350 -0.002 0.000 0.252 30 T C 0.483 175.218 174.700 0.058 0.000 1.073 30 T CA 0.260 62.379 62.100 0.031 0.000 1.091 30 T CB -0.209 68.661 68.868 0.004 0.000 0.935 30 T HN 0.418 nan 8.240 nan 0.000 0.488 31 D N 0.626 121.062 120.400 0.059 0.000 2.401 31 D HA 0.023 4.662 4.640 -0.002 0.000 0.254 31 D C 0.715 177.110 176.300 0.159 0.000 1.192 31 D CA -0.406 53.645 54.000 0.085 0.000 0.885 31 D CB 0.239 41.067 40.800 0.047 0.000 1.147 31 D HN 0.382 nan 8.370 nan 0.000 0.478 32 W N 4.200 125.479 121.300 -0.034 0.000 2.355 32 W HA -0.209 4.450 4.660 -0.002 0.000 0.309 32 W C 1.097 177.583 176.519 -0.056 0.000 1.206 32 W CA 0.388 57.720 57.345 -0.022 0.000 1.284 32 W CB -0.070 29.417 29.460 0.044 0.000 1.145 32 W HN 0.302 nan 8.180 nan 0.000 0.502 33 V N 1.736 121.632 119.914 -0.029 0.000 2.343 33 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 33 V C 2.677 178.662 176.094 -0.182 0.000 1.051 33 V CA 2.139 64.320 62.300 -0.199 0.000 1.036 33 V CB -1.549 30.229 31.823 -0.076 0.000 0.654 33 V HN 0.332 nan 8.190 nan 0.000 0.451 34 A N 0.370 123.138 122.820 -0.087 0.000 1.908 34 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 34 A C 2.084 179.603 177.584 -0.109 0.000 1.181 34 A CA 2.139 54.129 52.037 -0.077 0.000 0.627 34 A CB -0.665 18.317 19.000 -0.031 0.000 0.818 34 A HN 0.587 nan 8.150 nan 0.000 0.445 35 N N 0.114 118.746 118.700 -0.114 0.000 2.120 35 N HA -0.077 4.662 4.740 -0.002 0.000 0.188 35 N C 1.687 177.036 175.510 -0.269 0.000 1.024 35 N CA 1.338 54.310 53.050 -0.130 0.000 0.852 35 N CB -0.494 37.976 38.487 -0.028 0.000 1.003 35 N HN 0.521 nan 8.380 nan 0.000 0.424 36 L N 0.606 121.519 121.223 -0.517 0.000 2.046 36 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 36 L C 2.433 179.152 176.870 -0.251 0.000 1.077 36 L CA 1.167 55.581 54.840 -0.711 0.000 0.747 36 L CB -0.538 40.860 42.059 -1.102 0.000 0.896 36 L HN 0.108 nan 8.230 nan 0.000 0.432 37 A N 0.161 122.863 122.820 -0.196 0.000 1.877 37 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 37 A C 2.078 179.621 177.584 -0.068 0.000 1.186 37 A CA 1.968 53.939 52.037 -0.110 0.000 0.620 37 A CB -0.557 18.370 19.000 -0.122 0.000 0.822 37 A HN 0.405 nan 8.150 nan 0.000 0.443 38 N N -0.508 118.150 118.700 -0.069 0.000 2.270 38 N HA -0.078 4.661 4.740 -0.002 0.000 0.181 38 N C 1.712 177.224 175.510 0.003 0.000 1.016 38 N CA 1.709 54.736 53.050 -0.039 0.000 0.870 38 N CB -0.597 37.861 38.487 -0.048 0.000 0.979 38 N HN 0.494 nan 8.380 nan 0.000 0.431 39 T N 0.778 115.346 114.554 0.023 0.000 2.746 39 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 39 T C 1.941 176.743 174.700 0.170 0.000 1.039 39 T CA 1.333 63.502 62.100 0.117 0.000 1.142 39 T CB -0.314 68.652 68.868 0.163 0.000 0.866 39 T HN 0.308 nan 8.240 nan 0.000 0.444 40 A N 1.545 124.479 122.820 0.189 0.000 1.908 40 A HA 0.079 4.398 4.320 -0.002 0.000 0.218 40 A C 2.654 180.249 177.584 0.018 0.000 1.181 40 A CA 1.961 54.053 52.037 0.092 0.000 0.627 40 A CB -1.157 17.858 19.000 0.026 0.000 0.818 40 A HN 0.514 nan 8.150 nan 0.000 0.445 41 A N -0.615 122.201 122.820 -0.007 0.000 1.902 41 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 41 A C 2.242 179.826 177.584 -0.000 0.000 1.181 41 A CA 1.872 53.892 52.037 -0.029 0.000 0.623 41 A CB -0.951 18.029 19.000 -0.034 0.000 0.818 41 A HN 0.417 nan 8.150 nan 0.000 0.443 42 V N 0.079 120.023 119.914 0.049 0.000 2.295 42 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 42 V C 2.565 178.700 176.094 0.068 0.000 1.049 42 V CA 1.942 64.303 62.300 0.101 0.000 1.024 42 V CB -0.791 31.106 31.823 0.124 0.000 0.648 42 V HN 0.564 nan 8.190 nan 0.000 0.447 43 L N -0.290 120.993 121.223 0.100 0.000 2.046 43 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 43 L C 2.591 179.432 176.870 -0.048 0.000 1.077 43 L CA 1.677 56.586 54.840 0.116 0.000 0.747 43 L CB -0.570 41.641 42.059 0.254 0.000 0.896 43 L HN 0.274 nan 8.230 nan 0.000 0.432 44 K N 0.618 120.997 120.400 -0.035 0.000 2.057 44 K HA -0.236 4.082 4.320 -0.002 0.000 0.207 44 K C 2.018 178.494 176.600 -0.207 0.000 1.049 44 K CA 1.617 57.852 56.287 -0.087 0.000 0.931 44 K CB -0.100 32.355 32.500 -0.075 0.000 0.714 44 K HN 0.266 nan 8.250 nan 0.000 0.440 45 E N -0.797 119.254 120.200 -0.248 0.000 2.047 45 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 45 E C 1.751 177.893 176.600 -0.765 0.000 0.987 45 E CA 1.118 57.273 56.400 -0.408 0.000 0.799 45 E CB -0.185 29.320 29.700 -0.324 0.000 0.752 45 E HN 0.382 nan 8.360 nan 0.000 0.449 46 A N -0.116 122.178 122.820 -0.877 0.000 1.873 46 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 46 A C 1.715 178.678 177.584 -1.036 0.000 1.186 46 A CA 1.203 52.536 52.037 -1.173 0.000 0.616 46 A CB -0.506 18.021 19.000 -0.789 0.000 0.823 46 A HN 0.358 nan 8.150 nan 0.000 0.442 47 F N -1.492 118.007 119.950 -0.751 0.000 2.717 47 F HA 0.357 4.883 4.527 -0.001 0.000 0.295 47 F C 1.867 177.241 175.800 -0.711 0.000 1.117 47 F CA 0.556 58.002 58.000 -0.925 0.000 1.361 47 F CB 0.183 38.050 39.000 -1.889 0.000 1.112 47 F HN 0.367 nan 8.300 nan 0.000 0.594 48 G N -0.200 108.387 108.800 -0.355 0.000 2.168 48 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 48 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 48 G C 0.156 175.090 174.900 0.056 0.000 0.997 48 G CA -0.292 44.725 45.100 -0.139 0.000 0.708 48 G HN 0.138 nan 8.290 nan 0.000 0.520 49 W N -0.761 120.633 121.300 0.156 0.000 2.187 49 W HA 0.416 5.075 4.660 -0.001 0.000 0.348 49 W C 1.383 178.034 176.519 0.220 0.000 1.282 49 W CA -0.536 56.934 57.345 0.209 0.000 1.271 49 W CB -0.319 29.317 29.460 0.292 0.000 1.170 49 W HN 0.040 nan 8.180 nan 0.000 0.583 50 F N 1.227 121.385 119.950 0.348 0.000 2.126 50 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 50 F C 0.373 176.386 175.800 0.354 0.000 1.096 50 F CA 1.288 59.440 58.000 0.253 0.000 1.255 50 F CB -0.066 39.043 39.000 0.182 0.000 0.997 50 F HN 0.233 nan 8.300 nan 0.000 0.479 51 W N -0.172 121.224 121.300 0.160 0.000 3.274 51 W HA 0.513 5.171 4.660 -0.002 0.000 0.327 51 W C -1.922 174.680 176.519 0.139 0.000 1.172 51 W CA -1.169 56.197 57.345 0.035 0.000 1.217 51 W CB 1.459 30.893 29.460 -0.044 0.000 1.376 51 W HN -0.223 nan 8.180 nan 0.000 0.507 52 V N 6.381 126.245 119.914 -0.082 0.000 2.817 52 V HA 0.951 5.070 4.120 -0.002 0.000 0.303 52 V C -0.449 175.358 176.094 -0.479 0.000 1.151 52 V CA 0.467 62.746 62.300 -0.035 0.000 0.929 52 V CB 1.265 33.237 31.823 0.248 0.000 1.030 52 V HN 1.141 nan 8.190 nan 0.000 0.427 53 G N 4.783 113.315 108.800 -0.446 0.000 2.356 53 G HA2 0.514 4.473 3.960 -0.002 0.000 0.281 53 G HA3 0.514 4.473 3.960 -0.002 0.000 0.281 53 G C -2.010 172.542 174.900 -0.581 0.000 1.246 53 G CA -0.408 44.372 45.100 -0.534 0.000 0.889 53 G HN 0.722 nan 8.290 nan 0.000 0.486 54 F N -0.571 119.401 119.950 0.037 0.000 2.576 54 F HA 0.771 5.297 4.527 -0.002 0.000 0.313 54 F C -0.774 175.006 175.800 -0.034 0.000 1.078 54 F CA -0.703 57.317 58.000 0.033 0.000 0.921 54 F CB 2.359 41.301 39.000 -0.097 0.000 1.232 54 F HN 0.413 nan 8.300 nan 0.000 0.459 55 Y N 1.864 122.271 120.300 0.178 0.000 2.485 55 Y HA 0.734 5.282 4.550 -0.002 0.000 0.345 55 Y C -0.693 175.219 175.900 0.020 0.000 0.998 55 Y CA -1.008 57.139 58.100 0.079 0.000 1.059 55 Y CB 1.967 40.430 38.460 0.004 0.000 1.234 55 Y HN 0.282 nan 8.280 nan 0.000 0.461 56 L N 2.716 124.018 121.223 0.130 0.000 2.362 56 L HA 0.553 4.892 4.340 -0.002 0.000 0.271 56 L C -0.820 176.010 176.870 -0.066 0.000 1.002 56 L CA -1.317 53.538 54.840 0.025 0.000 0.818 56 L CB 1.895 44.004 42.059 0.083 0.000 1.298 56 L HN 0.315 nan 8.230 nan 0.000 0.420 57 V N 1.177 120.961 119.914 -0.218 0.000 2.585 57 V HA -0.006 4.113 4.120 -0.002 0.000 0.296 57 V C -0.140 175.912 176.094 -0.070 0.000 1.035 57 V CA 0.170 62.288 62.300 -0.303 0.000 1.084 57 V CB 1.075 32.600 31.823 -0.497 0.000 0.953 57 V HN 0.641 nan 8.190 nan 0.000 0.483 58 D N 3.339 123.748 120.400 0.015 0.000 2.443 58 D HA 0.203 4.842 4.640 -0.002 0.000 0.221 58 D C 1.308 177.677 176.300 0.115 0.000 1.097 58 D CA -0.048 53.996 54.000 0.075 0.000 0.865 58 D CB 1.499 42.355 40.800 0.092 0.000 1.034 58 D HN 0.690 nan 8.370 nan 0.000 0.511 59 T N 1.236 115.849 114.554 0.098 0.000 3.007 59 T HA -0.097 4.252 4.350 -0.002 0.000 0.270 59 T C 1.702 176.456 174.700 0.090 0.000 1.107 59 T CA 0.660 62.826 62.100 0.111 0.000 1.118 59 T CB 0.006 68.926 68.868 0.086 0.000 0.889 59 T HN 0.293 nan 8.240 nan 0.000 0.506 60 R N 1.439 121.986 120.500 0.078 0.000 2.092 60 R HA 0.018 4.357 4.340 -0.002 0.000 0.231 60 R C 2.657 178.997 176.300 0.067 0.000 1.119 60 R CA 1.619 57.757 56.100 0.062 0.000 0.970 60 R CB -0.165 30.168 30.300 0.055 0.000 0.864 60 R HN 0.638 nan 8.270 nan 0.000 0.440 61 S N -0.942 114.812 115.700 0.091 0.000 2.559 61 S HA 0.050 4.519 4.470 -0.002 0.000 0.226 61 S C 0.095 174.772 174.600 0.127 0.000 1.000 61 S CA -0.054 58.202 58.200 0.093 0.000 0.948 61 S CB 0.580 63.836 63.200 0.093 0.000 0.870 61 S HN 0.207 nan 8.310 nan 0.000 0.497 62 D N 1.330 121.837 120.400 0.179 0.000 2.723 62 D HA -0.146 4.493 4.640 -0.002 0.000 0.236 62 D C -0.543 176.000 176.300 0.404 0.000 1.138 62 D CA 1.043 55.201 54.000 0.263 0.000 0.676 62 D CB -1.360 39.478 40.800 0.063 0.000 1.069 62 D HN 0.799 nan 8.370 nan 0.000 0.430 63 E N -0.729 119.714 120.200 0.406 0.000 2.343 63 E HA 0.540 4.889 4.350 -0.002 0.000 0.270 63 E C -0.143 176.628 176.600 0.285 0.000 0.895 63 E CA -1.074 55.553 56.400 0.379 0.000 0.767 63 E CB 1.395 31.218 29.700 0.205 0.000 1.248 63 E HN 0.057 nan 8.360 nan 0.000 0.440 64 L N 1.902 123.266 121.223 0.235 0.000 2.331 64 L HA 0.341 4.680 4.340 -0.002 0.000 0.278 64 L C -0.403 176.605 176.870 0.230 0.000 1.106 64 L CA -0.491 54.403 54.840 0.090 0.000 0.824 64 L CB 0.981 43.043 42.059 0.006 0.000 1.142 64 L HN 0.213 nan 8.230 nan 0.000 0.443 65 V N 5.525 125.580 119.914 0.236 0.000 2.495 65 V HA 0.344 4.463 4.120 -0.002 0.000 0.298 65 V C -0.237 175.939 176.094 0.138 0.000 1.031 65 V CA -0.935 61.494 62.300 0.215 0.000 0.871 65 V CB 1.968 33.862 31.823 0.119 0.000 0.988 65 V HN 0.554 nan 8.190 nan 0.000 0.432 66 L N 7.080 128.291 121.223 -0.020 0.000 2.540 66 L HA 0.536 4.875 4.340 -0.002 0.000 0.276 66 L C 0.411 177.197 176.870 -0.140 0.000 1.212 66 L CA 1.594 56.189 54.840 -0.408 0.000 0.893 66 L CB 0.455 42.347 42.059 -0.278 0.000 1.138 66 L HN 0.934 nan 8.230 nan 0.000 0.491 67 A N 5.580 128.326 122.820 -0.123 0.000 2.793 67 A HA 0.889 5.208 4.320 -0.002 0.000 0.236 67 A C -2.615 175.017 177.584 0.079 0.000 1.242 67 A CA -1.325 50.708 52.037 -0.007 0.000 0.885 67 A CB 0.065 19.051 19.000 -0.023 0.000 1.436 67 A HN 0.626 nan 8.150 nan 0.000 0.483 68 P HA 0.445 nan 4.420 nan 0.000 0.267 68 P C -1.008 176.354 177.300 0.104 0.000 1.200 68 P CA 0.683 63.785 63.100 0.004 0.000 0.772 68 P CB 0.083 31.738 31.700 -0.074 0.000 0.855 69 F N -1.358 118.437 119.950 -0.259 0.000 2.741 69 F HA 0.511 5.036 4.527 -0.002 0.000 0.311 69 F C -1.760 173.732 175.800 -0.513 0.000 1.149 69 F CA -1.061 56.609 58.000 -0.551 0.000 0.930 69 F CB 1.104 39.495 39.000 -1.014 0.000 1.312 69 F HN 0.145 nan 8.300 nan 0.000 0.450 70 Q N 1.381 120.876 119.800 -0.508 0.000 2.377 70 Q HA 0.698 5.037 4.340 -0.002 0.000 0.271 70 Q C -0.212 175.536 176.000 -0.420 0.000 1.077 70 Q CA -0.617 54.924 55.803 -0.436 0.000 0.820 70 Q CB 2.408 30.983 28.738 -0.272 0.000 1.347 70 Q HN 1.439 nan 8.270 nan 0.000 0.444 71 G N 1.771 110.413 108.800 -0.264 0.000 2.373 71 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.634 71 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.634 71 G C -3.050 171.892 174.900 0.071 0.000 1.267 71 G CA -1.171 43.816 45.100 -0.188 0.000 1.008 71 G HN 0.419 nan 8.290 nan 0.000 0.497 72 P HA 0.500 nan 4.420 nan 0.000 0.275 72 P C 0.654 178.202 177.300 0.414 0.000 1.270 72 P CA -0.619 62.593 63.100 0.187 0.000 0.791 72 P CB 0.218 31.960 31.700 0.070 0.000 1.089 73 L N -1.812 119.583 121.223 0.285 0.000 2.466 73 L HA 0.757 5.096 4.340 -0.002 0.000 0.257 73 L C -0.175 176.784 176.870 0.148 0.000 1.189 73 L CA -0.686 54.342 54.840 0.312 0.000 0.813 73 L CB 0.194 42.373 42.059 0.200 0.000 1.118 73 L HN 0.311 nan 8.230 nan 0.000 0.471 74 A N 0.631 123.470 122.820 0.032 0.000 2.527 74 A HA 0.659 4.978 4.320 -0.002 0.000 0.293 74 A C -0.302 177.247 177.584 -0.059 0.000 1.117 74 A CA -0.356 51.601 52.037 -0.132 0.000 0.723 74 A CB 0.932 19.706 19.000 -0.378 0.000 1.313 74 A HN 1.142 nan 8.150 nan 0.000 0.411 75 c N 0.338 118.902 118.600 -0.059 0.000 2.662 75 c HA 0.500 5.069 4.570 -0.002 0.000 0.420 75 c C 1.830 175.979 174.090 0.099 0.000 1.314 75 c CA 0.460 56.793 56.329 0.007 0.000 1.963 75 c CB -0.407 42.083 42.510 -0.034 0.000 2.686 75 c HN 1.096 nan 8.230 nan 0.000 0.609 76 T N -0.864 113.748 114.554 0.096 0.000 3.054 76 T HA 0.140 4.489 4.350 -0.002 0.000 0.259 76 T C 0.655 175.475 174.700 0.199 0.000 1.092 76 T CA 0.470 62.644 62.100 0.124 0.000 1.121 76 T CB -0.076 68.841 68.868 0.083 0.000 0.912 76 T HN 0.852 nan 8.240 nan 0.000 0.489 77 R N 0.495 121.092 120.500 0.162 0.000 2.574 77 R HA 0.591 4.930 4.340 -0.002 0.000 0.288 77 R C -1.529 174.802 176.300 0.052 0.000 1.004 77 R CA -0.763 55.417 56.100 0.132 0.000 0.895 77 R CB 1.850 32.207 30.300 0.095 0.000 1.191 77 R HN 0.192 nan 8.270 nan 0.000 0.444 78 I N 4.035 124.616 120.570 0.019 0.000 2.439 78 I HA 0.335 4.504 4.170 -0.002 0.000 0.285 78 I C -2.362 173.793 176.117 0.064 0.000 1.021 78 I CA -2.967 58.295 61.300 -0.063 0.000 1.091 78 I CB 1.640 39.478 38.000 -0.269 0.000 1.242 78 I HN 0.254 nan 8.210 nan 0.000 0.439 79 P HA 0.041 nan 4.420 nan 0.000 0.269 79 P C -0.173 177.194 177.300 0.112 0.000 1.215 79 P CA -0.174 62.990 63.100 0.107 0.000 0.780 79 P CB 0.412 32.138 31.700 0.043 0.000 0.898 80 F N 2.265 122.183 119.950 -0.053 0.000 2.623 80 F HA 0.187 4.713 4.527 -0.002 0.000 0.386 80 F C 1.596 177.233 175.800 -0.272 0.000 1.068 80 F CA 2.035 59.770 58.000 -0.442 0.000 1.265 80 F CB -0.430 38.095 39.000 -0.793 0.000 1.026 80 F HN 0.687 nan 8.300 nan 0.000 0.568 81 G N 4.032 112.188 108.800 -1.073 0.000 2.184 81 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.264 81 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.264 81 G C 0.355 175.056 174.900 -0.332 0.000 0.975 81 G CA 0.152 44.805 45.100 -0.745 0.000 0.642 81 G HN 0.691 nan 8.290 nan 0.000 0.536 82 R N 0.534 120.899 120.500 -0.223 0.000 2.540 82 R HA 0.656 4.995 4.340 -0.002 0.000 0.287 82 R C 0.877 177.091 176.300 -0.144 0.000 0.980 82 R CA 0.341 56.355 56.100 -0.144 0.000 0.966 82 R CB 0.828 31.066 30.300 -0.104 0.000 1.106 82 R HN 1.604 nan 8.270 nan 0.000 0.480 83 G N 0.125 108.850 108.800 -0.124 0.000 2.860 83 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.553 83 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.553 83 G C 0.720 175.571 174.900 -0.082 0.000 1.439 83 G CA -0.384 44.635 45.100 -0.134 0.000 0.879 83 G HN 0.287 nan 8.290 nan 0.000 0.545 84 V N -0.060 119.816 119.914 -0.063 0.000 2.332 84 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 84 V C 3.162 179.194 176.094 -0.103 0.000 1.055 84 V CA 2.874 65.142 62.300 -0.054 0.000 1.038 84 V CB -1.177 30.574 31.823 -0.120 0.000 0.651 84 V HN 0.925 nan 8.190 nan 0.000 0.450 85 C N 0.897 120.094 119.300 -0.171 0.000 2.432 85 C HA -0.047 4.411 4.460 -0.002 0.000 0.277 85 C C 2.967 177.917 174.990 -0.067 0.000 1.249 85 C CA 0.928 59.843 59.018 -0.172 0.000 1.725 85 C CB -1.680 25.859 27.740 -0.334 0.000 2.028 85 C HN 0.680 nan 8.230 nan 0.000 0.477 86 G N -0.612 108.135 108.800 -0.088 0.000 2.422 86 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 86 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 86 G C 1.553 176.329 174.900 -0.207 0.000 1.140 86 G CA 0.442 45.496 45.100 -0.077 0.000 0.775 86 G HN 0.688 nan 8.290 nan 0.000 0.545 87 Q N 0.242 119.951 119.800 -0.152 0.000 2.084 87 Q HA 0.038 4.377 4.340 -0.002 0.000 0.202 87 Q C 2.990 178.957 176.000 -0.055 0.000 0.978 87 Q CA 1.279 57.005 55.803 -0.128 0.000 0.844 87 Q CB -0.250 28.463 28.738 -0.042 0.000 0.898 87 Q HN 0.463 nan 8.270 nan 0.000 0.426 88 A N 0.486 123.303 122.820 -0.004 0.000 1.902 88 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 88 A C 1.730 179.398 177.584 0.140 0.000 1.181 88 A CA 1.272 53.337 52.037 0.046 0.000 0.623 88 A CB -0.978 18.028 19.000 0.010 0.000 0.818 88 A HN 0.644 nan 8.150 nan 0.000 0.443 89 W N 0.925 122.168 121.300 -0.096 0.000 2.335 89 W HA -0.145 4.514 4.660 -0.002 0.000 0.311 89 W C 2.411 178.939 176.519 0.014 0.000 1.213 89 W CA 1.798 59.121 57.345 -0.036 0.000 1.274 89 W CB -0.848 28.584 29.460 -0.048 0.000 1.148 89 W HN 0.361 nan 8.180 nan 0.000 0.498 90 A N 0.256 122.983 122.820 -0.156 0.000 1.930 90 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 90 A C 2.147 179.746 177.584 0.025 0.000 1.175 90 A CA 1.956 53.839 52.037 -0.256 0.000 0.627 90 A CB -0.814 17.803 19.000 -0.637 0.000 0.815 90 A HN 0.375 nan 8.150 nan 0.000 0.443 91 K N -1.219 119.205 120.400 0.040 0.000 2.228 91 K HA 0.090 4.409 4.320 -0.002 0.000 0.202 91 K C 1.041 177.725 176.600 0.140 0.000 1.051 91 K CA 0.870 57.197 56.287 0.067 0.000 0.960 91 K CB -0.276 32.255 32.500 0.052 0.000 0.743 91 K HN 0.711 nan 8.250 nan 0.000 0.458 92 G N 0.133 109.079 108.800 0.244 0.000 2.198 92 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.257 92 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.257 92 G C 0.040 175.143 174.900 0.338 0.000 1.042 92 G CA 0.273 45.599 45.100 0.377 0.000 0.791 92 G HN 0.713 nan 8.290 nan 0.000 0.502 93 G N -2.179 106.763 108.800 0.238 0.000 2.623 93 G HA2 0.707 4.666 3.960 -0.002 0.000 0.290 93 G HA3 0.707 4.666 3.960 -0.002 0.000 0.290 93 G C -0.368 174.594 174.900 0.104 0.000 1.437 93 G CA 0.324 45.526 45.100 0.171 0.000 0.798 93 G HN 0.712 nan 8.290 nan 0.000 0.488 94 T N 0.294 114.890 114.554 0.069 0.000 2.928 94 T HA 0.393 4.742 4.350 -0.002 0.000 0.305 94 T C 0.132 174.830 174.700 -0.003 0.000 1.035 94 T CA 0.255 62.364 62.100 0.015 0.000 1.145 94 T CB 0.978 69.846 68.868 0.001 0.000 0.963 94 T HN 0.479 nan 8.240 nan 0.000 0.545 95 V N 4.400 124.291 119.914 -0.039 0.000 2.444 95 V HA 0.404 4.523 4.120 -0.002 0.000 0.294 95 V C -0.104 175.925 176.094 -0.109 0.000 1.022 95 V CA -0.811 61.460 62.300 -0.048 0.000 0.850 95 V CB 1.834 33.633 31.823 -0.039 0.000 0.992 95 V HN 0.681 nan 8.190 nan 0.000 0.426 96 V N 5.477 125.342 119.914 -0.081 0.000 2.398 96 V HA 0.539 4.658 4.120 -0.002 0.000 0.286 96 V C -0.255 175.778 176.094 -0.102 0.000 1.026 96 V CA -0.575 61.672 62.300 -0.089 0.000 0.868 96 V CB 1.906 33.715 31.823 -0.023 0.000 0.982 96 V HN 0.606 nan 8.190 nan 0.000 0.443 97 V N 3.894 123.723 119.914 -0.142 0.000 2.376 97 V HA 0.445 4.564 4.120 -0.002 0.000 0.287 97 V C 1.138 177.199 176.094 -0.054 0.000 1.015 97 V CA 0.163 62.356 62.300 -0.180 0.000 0.834 97 V CB 1.263 32.837 31.823 -0.415 0.000 1.001 97 V HN 0.939 nan 8.190 nan 0.000 0.428 98 G N 2.663 111.453 108.800 -0.016 0.000 2.421 98 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.217 98 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.217 98 G C 0.278 175.168 174.900 -0.017 0.000 1.143 98 G CA 0.700 45.803 45.100 0.005 0.000 0.784 98 G HN 0.648 nan 8.290 nan 0.000 0.541 99 D N -0.586 119.789 120.400 -0.041 0.000 2.470 99 D HA 0.133 4.771 4.640 -0.002 0.000 0.233 99 D C 1.330 177.565 176.300 -0.108 0.000 1.372 99 D CA -0.274 53.688 54.000 -0.064 0.000 0.994 99 D CB 1.346 42.126 40.800 -0.034 0.000 1.377 99 D HN 0.061 nan 8.370 nan 0.000 0.586 100 V N 1.260 121.039 119.914 -0.225 0.000 2.688 100 V HA -0.107 4.012 4.120 -0.002 0.000 0.256 100 V C 1.183 177.138 176.094 -0.231 0.000 1.084 100 V CA 1.547 63.590 62.300 -0.428 0.000 1.103 100 V CB -0.216 30.982 31.823 -1.042 0.000 0.688 100 V HN 0.359 nan 8.190 nan 0.000 0.480 101 D N 1.587 121.910 120.400 -0.128 0.000 2.224 101 D HA 0.057 4.696 4.640 -0.002 0.000 0.205 101 D C 1.964 178.256 176.300 -0.014 0.000 0.965 101 D CA 1.681 55.651 54.000 -0.050 0.000 0.852 101 D CB -0.028 40.746 40.800 -0.044 0.000 0.947 101 D HN 0.664 nan 8.370 nan 0.000 0.494 102 A N -0.248 122.571 122.820 -0.002 0.000 2.307 102 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 102 A C 0.334 177.943 177.584 0.042 0.000 1.228 102 A CA -0.073 51.972 52.037 0.014 0.000 0.857 102 A CB -0.384 18.622 19.000 0.010 0.000 0.897 102 A HN 0.121 nan 8.150 nan 0.000 0.495 103 H N 0.780 119.822 119.070 -0.048 0.000 2.489 103 H HA 0.479 5.034 4.556 -0.002 0.000 0.322 103 H C -2.737 172.586 175.328 -0.009 0.000 1.091 103 H CA -1.874 54.155 56.048 -0.031 0.000 1.291 103 H CB 0.986 30.724 29.762 -0.040 0.000 1.436 103 H HN 0.026 nan 8.280 nan 0.000 0.480 104 P HA 0.068 nan 4.420 nan 0.000 0.271 104 P C -0.271 176.974 177.300 -0.091 0.000 1.220 104 P CA 0.279 63.259 63.100 -0.200 0.000 0.768 104 P CB 0.360 31.914 31.700 -0.244 0.000 0.848 105 D N 0.227 120.618 120.400 -0.016 0.000 2.945 105 D HA -0.233 4.406 4.640 -0.002 0.000 0.225 105 D C 0.059 176.386 176.300 0.044 0.000 1.158 105 D CA 0.604 54.601 54.000 -0.004 0.000 0.805 105 D CB -1.815 38.957 40.800 -0.047 0.000 1.098 105 D HN 0.570 nan 8.370 nan 0.000 0.426 106 H N 0.409 119.498 119.070 0.032 0.000 3.001 106 H HA 0.129 4.684 4.556 -0.002 0.000 0.334 106 H C 0.394 175.693 175.328 -0.048 0.000 1.034 106 H CA 0.483 56.536 56.048 0.008 0.000 1.420 106 H CB 0.359 30.131 29.762 0.017 0.000 1.405 106 H HN 0.264 nan 8.280 nan 0.000 0.593 107 I N 4.600 124.755 120.570 -0.691 0.000 2.312 107 I HA 0.153 4.322 4.170 -0.002 0.000 0.290 107 I C 0.393 176.036 176.117 -0.789 0.000 1.008 107 I CA -0.530 60.444 61.300 -0.545 0.000 1.226 107 I CB 1.340 39.122 38.000 -0.363 0.000 1.371 107 I HN 0.596 nan 8.210 nan 0.000 0.468 108 A N 5.826 128.395 122.820 -0.419 0.000 3.015 108 A HA 0.213 4.532 4.320 -0.002 0.000 0.293 108 A C 1.080 178.583 177.584 -0.135 0.000 1.572 108 A CA -0.472 51.454 52.037 -0.185 0.000 1.274 108 A CB -0.592 18.431 19.000 0.039 0.000 1.156 108 A HN 0.987 nan 8.150 nan 0.000 0.562 109 c N 0.350 118.836 118.600 -0.190 0.000 2.435 109 c HA 0.071 4.640 4.570 -0.002 0.000 0.279 109 c C 1.669 175.721 174.090 -0.064 0.000 1.321 109 c CA 1.003 57.243 56.329 -0.148 0.000 1.752 109 c CB -0.898 41.471 42.510 -0.234 0.000 1.959 109 c HN 0.717 nan 8.230 nan 0.000 0.500 110 S N 0.186 115.877 115.700 -0.015 0.000 2.503 110 S HA 0.371 4.839 4.470 -0.002 0.000 0.301 110 S C 0.987 175.631 174.600 0.072 0.000 1.087 110 S CA 0.052 58.308 58.200 0.094 0.000 1.042 110 S CB 1.330 64.702 63.200 0.288 0.000 1.043 110 S HN 0.489 nan 8.310 nan 0.000 0.489 111 S N 4.335 120.071 115.700 0.058 0.000 2.507 111 S HA 0.033 4.502 4.470 -0.002 0.000 0.235 111 S C 1.417 176.007 174.600 -0.016 0.000 0.988 111 S CA 0.481 58.697 58.200 0.026 0.000 0.944 111 S CB -0.537 62.675 63.200 0.020 0.000 0.762 111 S HN 0.720 nan 8.310 nan 0.000 0.526 112 L N 1.095 122.288 121.223 -0.050 0.000 2.477 112 L HA 0.204 4.543 4.340 -0.002 0.000 0.220 112 L C 0.644 177.287 176.870 -0.378 0.000 1.106 112 L CA -0.102 54.600 54.840 -0.230 0.000 0.851 112 L CB -0.365 41.486 42.059 -0.346 0.000 0.994 112 L HN 0.160 nan 8.230 nan 0.000 0.462 113 S N 0.396 115.947 115.700 -0.249 0.000 2.533 113 S HA 0.158 4.627 4.470 -0.002 0.000 0.282 113 S C 1.028 175.543 174.600 -0.142 0.000 1.304 113 S CA -0.151 57.944 58.200 -0.174 0.000 1.063 113 S CB 1.057 64.284 63.200 0.045 0.000 0.881 113 S HN 0.272 nan 8.310 nan 0.000 0.493 114 R N 0.843 121.259 120.500 -0.140 0.000 2.369 114 R HA 0.166 4.505 4.340 -0.002 0.000 0.210 114 R C 0.220 176.460 176.300 -0.101 0.000 0.881 114 R CA 0.198 56.224 56.100 -0.123 0.000 1.031 114 R CB 0.451 30.695 30.300 -0.094 0.000 1.184 114 R HN 0.700 nan 8.270 nan 0.000 0.581 115 S N -0.099 115.583 115.700 -0.030 0.000 2.579 115 S HA 0.555 5.023 4.470 -0.002 0.000 0.272 115 S C -1.087 173.611 174.600 0.162 0.000 1.141 115 S CA -0.849 57.376 58.200 0.041 0.000 0.843 115 S CB 3.115 66.366 63.200 0.086 0.000 1.122 115 S HN 0.127 nan 8.310 nan 0.000 0.468 116 E N 0.119 120.367 120.200 0.080 0.000 2.407 116 E HA 0.683 5.032 4.350 -0.002 0.000 0.279 116 E C -2.032 174.273 176.600 -0.492 0.000 1.012 116 E CA -0.861 55.397 56.400 -0.238 0.000 0.800 116 E CB 2.158 31.744 29.700 -0.189 0.000 1.276 116 E HN 0.773 nan 8.360 nan 0.000 0.452 117 I N 2.803 122.857 120.570 -0.859 0.000 2.619 117 I HA 0.490 4.659 4.170 -0.002 0.000 0.292 117 I C -1.779 174.065 176.117 -0.456 0.000 1.100 117 I CA -0.832 60.099 61.300 -0.615 0.000 1.043 117 I CB 1.856 39.426 38.000 -0.716 0.000 1.239 117 I HN 0.353 nan 8.210 nan 0.000 0.420 118 V N 7.343 127.088 119.914 -0.281 0.000 2.487 118 V HA 0.484 4.603 4.120 -0.002 0.000 0.298 118 V C -0.611 175.407 176.094 -0.127 0.000 1.028 118 V CA -0.632 61.551 62.300 -0.194 0.000 0.860 118 V CB 1.786 33.516 31.823 -0.154 0.000 0.991 118 V HN 0.442 nan 8.190 nan 0.000 0.427 119 V N 7.214 127.069 119.914 -0.097 0.000 2.407 119 V HA 0.438 4.557 4.120 -0.002 0.000 0.291 119 V C -2.222 173.853 176.094 -0.031 0.000 1.018 119 V CA -1.754 60.524 62.300 -0.038 0.000 0.842 119 V CB 2.104 33.917 31.823 -0.017 0.000 0.996 119 V HN 0.720 nan 8.190 nan 0.000 0.426 120 P HA 0.355 nan 4.420 nan 0.000 0.274 120 P C -1.171 175.946 177.300 -0.305 0.000 1.231 120 P CA -0.384 62.589 63.100 -0.210 0.000 0.790 120 P CB 1.608 33.161 31.700 -0.244 0.000 0.951 121 L N 2.598 123.547 121.223 -0.456 0.000 2.334 121 L HA 0.535 4.874 4.340 -0.002 0.000 0.276 121 L C -0.094 176.362 176.870 -0.690 0.000 1.014 121 L CA -0.242 54.390 54.840 -0.347 0.000 0.815 121 L CB 0.749 42.759 42.059 -0.082 0.000 1.268 121 L HN 0.276 nan 8.230 nan 0.000 0.428 122 F N 0.298 120.232 119.950 -0.027 0.000 2.577 122 F HA 0.737 5.263 4.527 -0.002 0.000 0.318 122 F C 0.113 175.876 175.800 -0.062 0.000 1.065 122 F CA -0.684 57.291 58.000 -0.042 0.000 0.929 122 F CB 2.389 41.394 39.000 0.008 0.000 1.237 122 F HN 0.311 nan 8.300 nan 0.000 0.468 123 S N 0.819 116.588 115.700 0.115 0.000 2.548 123 S HA 0.431 4.900 4.470 -0.002 0.000 0.276 123 S C -0.650 174.020 174.600 0.117 0.000 1.129 123 S CA -0.508 57.755 58.200 0.105 0.000 0.931 123 S CB 1.154 64.405 63.200 0.086 0.000 1.068 123 S HN 0.777 nan 8.310 nan 0.000 0.480 124 D N 2.680 123.141 120.400 0.101 0.000 2.882 124 D HA -0.161 4.478 4.640 -0.002 0.000 0.229 124 D C 1.006 177.353 176.300 0.079 0.000 1.167 124 D CA 2.962 57.008 54.000 0.076 0.000 0.759 124 D CB -1.223 39.620 40.800 0.071 0.000 1.088 124 D HN 1.581 nan 8.370 nan 0.000 0.425 125 G N -1.413 107.445 108.800 0.096 0.000 2.254 125 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.225 125 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.225 125 G C 0.435 175.439 174.900 0.173 0.000 1.003 125 G CA 0.164 45.307 45.100 0.072 0.000 0.622 125 G HN 0.593 nan 8.290 nan 0.000 0.507 126 R N -0.336 120.302 120.500 0.229 0.000 2.598 126 R HA 0.605 4.944 4.340 -0.002 0.000 0.279 126 R C 0.223 176.715 176.300 0.319 0.000 0.984 126 R CA -0.165 56.104 56.100 0.282 0.000 0.999 126 R CB 1.573 31.977 30.300 0.174 0.000 1.114 126 R HN 0.285 nan 8.270 nan 0.000 0.493 127 C N 3.745 123.204 119.300 0.265 0.000 2.648 127 C HA 0.171 4.630 4.460 -0.002 0.000 0.415 127 C C 1.845 176.665 174.990 -0.284 0.000 1.366 127 C CA -0.300 58.613 59.018 -0.174 0.000 1.756 127 C CB -1.264 26.360 27.740 -0.193 0.000 2.549 127 C HN 0.918 nan 8.230 nan 0.000 0.597 128 I N 4.058 124.394 120.570 -0.391 0.000 4.070 128 I HA 0.534 4.703 4.170 -0.002 0.000 0.328 128 I C 0.809 176.713 176.117 -0.354 0.000 1.298 128 I CA 0.564 61.627 61.300 -0.395 0.000 1.173 128 I CB -0.239 37.396 38.000 -0.607 0.000 1.051 128 I HN 0.773 nan 8.210 nan 0.000 0.409 129 G N 1.069 109.641 108.800 -0.379 0.000 2.327 129 G HA2 0.428 4.387 3.960 -0.002 0.000 0.291 129 G HA3 0.428 4.387 3.960 -0.002 0.000 0.291 129 G C -1.514 173.278 174.900 -0.180 0.000 1.290 129 G CA -0.020 44.941 45.100 -0.231 0.000 0.857 129 G HN 0.546 nan 8.290 nan 0.000 0.520 130 V N -2.265 117.644 119.914 -0.008 0.000 3.049 130 V HA 0.868 4.987 4.120 -0.002 0.000 0.309 130 V C -0.557 175.622 176.094 0.142 0.000 1.148 130 V CA -1.095 61.215 62.300 0.017 0.000 0.990 130 V CB 1.724 33.523 31.823 -0.040 0.000 1.039 130 V HN 1.251 nan 8.190 nan 0.000 0.430 131 L N 2.717 123.967 121.223 0.046 0.000 2.265 131 L HA 0.714 5.053 4.340 -0.002 0.000 0.288 131 L C -0.754 176.012 176.870 -0.174 0.000 1.058 131 L CA 0.140 54.865 54.840 -0.192 0.000 0.809 131 L CB 1.010 42.988 42.059 -0.135 0.000 1.179 131 L HN 1.024 nan 8.230 nan 0.000 0.429 132 D N 4.319 124.631 120.400 -0.146 0.000 2.498 132 D HA 0.723 5.361 4.640 -0.002 0.000 0.247 132 D C -1.237 175.029 176.300 -0.057 0.000 1.070 132 D CA -0.208 53.742 54.000 -0.083 0.000 0.842 132 D CB 2.095 42.932 40.800 0.062 0.000 1.361 132 D HN 0.652 nan 8.370 nan 0.000 0.484 133 A N 3.172 125.810 122.820 -0.303 0.000 2.393 133 A HA 0.682 5.001 4.320 -0.002 0.000 0.306 133 A C -1.388 175.944 177.584 -0.420 0.000 1.050 133 A CA -0.797 51.017 52.037 -0.370 0.000 0.724 133 A CB 1.414 19.884 19.000 -0.884 0.000 1.248 133 A HN 0.551 nan 8.150 nan 0.000 0.424 134 D N 0.333 120.783 120.400 0.083 0.000 2.547 134 D HA 0.689 5.328 4.640 -0.002 0.000 0.231 134 D C -0.910 175.680 176.300 0.483 0.000 1.099 134 D CA -0.183 53.969 54.000 0.253 0.000 0.901 134 D CB 2.140 43.117 40.800 0.295 0.000 1.478 134 D HN 0.418 nan 8.370 nan 0.000 0.471 135 S N -0.404 115.517 115.700 0.369 0.000 2.549 135 S HA 0.218 4.687 4.470 -0.002 0.000 0.280 135 S C 0.274 174.811 174.600 -0.104 0.000 1.109 135 S CA -0.545 57.747 58.200 0.153 0.000 0.905 135 S CB 1.462 64.648 63.200 -0.024 0.000 1.081 135 S HN 0.322 nan 8.310 nan 0.000 0.477 136 E N 1.257 121.250 120.200 -0.345 0.000 2.418 136 E HA -0.022 4.327 4.350 -0.002 0.000 0.197 136 E C -0.169 176.245 176.600 -0.310 0.000 1.026 136 E CA 0.589 56.716 56.400 -0.456 0.000 0.862 136 E CB 0.011 29.390 29.700 -0.534 0.000 0.799 136 E HN 0.551 nan 8.360 nan 0.000 0.518 137 H N 0.088 119.123 119.070 -0.057 0.000 2.472 137 H HA 0.242 4.797 4.556 -0.002 0.000 0.335 137 H C 0.365 175.654 175.328 -0.065 0.000 1.136 137 H CA -0.597 55.418 56.048 -0.056 0.000 1.264 137 H CB 0.733 30.468 29.762 -0.045 0.000 1.486 137 H HN -0.042 nan 8.280 nan 0.000 0.517 138 L N 1.007 122.273 121.223 0.071 0.000 2.461 138 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 138 L C 0.980 177.856 176.870 0.011 0.000 1.197 138 L CA -0.003 54.847 54.840 0.017 0.000 0.836 138 L CB 0.388 42.450 42.059 0.005 0.000 1.105 138 L HN 0.925 nan 8.230 nan 0.000 0.477 139 A N 2.398 125.218 122.820 -0.001 0.000 2.745 139 A HA -0.260 4.059 4.320 -0.002 0.000 0.296 139 A C 1.344 178.896 177.584 -0.053 0.000 1.500 139 A CA 1.123 53.157 52.037 -0.004 0.000 0.766 139 A CB -1.413 17.589 19.000 0.004 0.000 1.030 139 A HN 0.874 nan 8.150 nan 0.000 0.489 140 Q N -1.058 118.640 119.800 -0.170 0.000 2.311 140 Q HA 0.264 4.603 4.340 -0.002 0.000 0.203 140 Q C 0.010 175.678 176.000 -0.552 0.000 0.954 140 Q CA 1.560 57.128 55.803 -0.392 0.000 0.885 140 Q CB 0.025 28.392 28.738 -0.619 0.000 0.963 140 Q HN 0.789 nan 8.270 nan 0.000 0.471 141 F N 0.841 120.792 119.950 0.002 0.000 2.458 141 F HA 0.401 4.927 4.527 -0.001 0.000 0.336 141 F C 0.061 175.859 175.800 -0.003 0.000 1.114 141 F CA -1.226 56.758 58.000 -0.026 0.000 0.987 141 F CB 1.465 40.380 39.000 -0.141 0.000 1.130 141 F HN -0.008 nan 8.300 nan 0.000 0.458 142 D N 0.193 120.704 120.400 0.185 0.000 2.958 142 D HA 0.134 4.773 4.640 -0.002 0.000 0.306 142 D C 0.843 177.195 176.300 0.088 0.000 1.226 142 D CA -0.544 53.523 54.000 0.112 0.000 1.032 142 D CB 0.028 40.883 40.800 0.091 0.000 1.400 142 D HN 0.395 nan 8.370 nan 0.000 0.587 143 E N -0.049 120.183 120.200 0.055 0.000 2.204 143 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 143 E C 1.266 177.863 176.600 -0.005 0.000 0.990 143 E CA 1.581 57.990 56.400 0.016 0.000 0.821 143 E CB -1.045 28.658 29.700 0.005 0.000 0.750 143 E HN 0.470 nan 8.360 nan 0.000 0.477 144 T N 1.991 116.579 114.554 0.058 0.000 2.708 144 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 144 T C 1.424 176.134 174.700 0.016 0.000 1.037 144 T CA 1.613 63.763 62.100 0.082 0.000 1.146 144 T CB -0.263 68.761 68.868 0.260 0.000 0.865 144 T HN 0.281 nan 8.240 nan 0.000 0.435 145 D N 1.413 121.887 120.400 0.123 0.000 2.117 145 D HA -0.052 4.587 4.640 -0.002 0.000 0.197 145 D C 2.442 178.705 176.300 -0.062 0.000 0.987 145 D CA 1.217 55.268 54.000 0.084 0.000 0.829 145 D CB -0.203 40.776 40.800 0.298 0.000 0.961 145 D HN 0.401 nan 8.370 nan 0.000 0.460 146 A N 1.895 124.691 122.820 -0.041 0.000 1.877 146 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 146 A C 2.202 179.719 177.584 -0.111 0.000 1.186 146 A CA 0.816 52.814 52.037 -0.065 0.000 0.620 146 A CB -0.737 18.238 19.000 -0.042 0.000 0.822 146 A HN 0.203 nan 8.150 nan 0.000 0.443 147 L N -1.520 119.590 121.223 -0.187 0.000 1.994 147 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 147 L C 2.415 179.099 176.870 -0.309 0.000 1.071 147 L CA 2.338 57.004 54.840 -0.290 0.000 0.745 147 L CB -1.117 40.668 42.059 -0.457 0.000 0.892 147 L HN 0.509 nan 8.230 nan 0.000 0.431 148 Y N -0.062 120.069 120.300 -0.282 0.000 2.337 148 Y HA -0.084 4.466 4.550 -0.001 0.000 0.293 148 Y C 2.603 178.377 175.900 -0.209 0.000 1.123 148 Y CA 0.823 58.715 58.100 -0.347 0.000 1.201 148 Y CB -0.419 37.544 38.460 -0.828 0.000 1.011 148 Y HN 0.116 nan 8.280 nan 0.000 0.545 149 L N -1.217 119.971 121.223 -0.058 0.000 2.217 149 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 149 L C 2.563 179.473 176.870 0.067 0.000 1.107 149 L CA 1.041 55.923 54.840 0.070 0.000 0.783 149 L CB -0.904 41.182 42.059 0.046 0.000 0.919 149 L HN 0.279 nan 8.230 nan 0.000 0.442 150 G N -0.443 108.371 108.800 0.022 0.000 2.422 150 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 150 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 150 G C 1.482 176.429 174.900 0.078 0.000 1.146 150 G CA 0.299 45.427 45.100 0.047 0.000 0.769 150 G HN 0.235 nan 8.290 nan 0.000 0.547 151 E N 0.075 120.322 120.200 0.078 0.000 2.106 151 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 151 E C 2.463 179.152 176.600 0.150 0.000 0.984 151 E CA 0.362 56.831 56.400 0.116 0.000 0.806 151 E CB -0.426 29.363 29.700 0.149 0.000 0.750 151 E HN 0.387 nan 8.360 nan 0.000 0.458 152 L N 1.137 122.464 121.223 0.175 0.000 2.046 152 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 152 L C 2.186 179.172 176.870 0.192 0.000 1.077 152 L CA 2.048 57.006 54.840 0.198 0.000 0.747 152 L CB -0.859 41.344 42.059 0.239 0.000 0.896 152 L HN 0.044 nan 8.230 nan 0.000 0.432 153 A N -0.603 122.324 122.820 0.179 0.000 1.917 153 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 153 A C 2.362 180.052 177.584 0.177 0.000 1.182 153 A CA 2.206 54.352 52.037 0.183 0.000 0.633 153 A CB -0.588 18.504 19.000 0.153 0.000 0.819 153 A HN 0.524 nan 8.150 nan 0.000 0.448 154 K N -0.575 119.918 120.400 0.155 0.000 2.009 154 K HA -0.127 4.192 4.320 -0.002 0.000 0.210 154 K C 1.811 178.494 176.600 0.139 0.000 1.049 154 K CA 1.808 58.178 56.287 0.138 0.000 0.929 154 K CB -0.411 32.158 32.500 0.115 0.000 0.714 154 K HN 0.555 nan 8.250 nan 0.000 0.440 155 I N 1.015 121.671 120.570 0.143 0.000 2.208 155 I HA -0.320 3.848 4.170 -0.002 0.000 0.245 155 I C 2.130 178.346 176.117 0.165 0.000 1.097 155 I CA 1.303 62.685 61.300 0.138 0.000 1.363 155 I CB -0.227 37.855 38.000 0.136 0.000 1.051 155 I HN 0.153 nan 8.210 nan 0.000 0.413 156 L N 0.025 121.371 121.223 0.206 0.000 2.056 156 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 156 L C 2.459 179.527 176.870 0.329 0.000 1.078 156 L CA 1.278 56.296 54.840 0.297 0.000 0.749 156 L CB -0.614 41.616 42.059 0.286 0.000 0.901 156 L HN 0.227 nan 8.230 nan 0.000 0.433 157 E N 0.484 120.819 120.200 0.225 0.000 2.097 157 E HA -0.266 4.082 4.350 -0.002 0.000 0.196 157 E C 2.154 178.828 176.600 0.122 0.000 1.000 157 E CA 1.420 57.910 56.400 0.150 0.000 0.804 157 E CB -0.043 29.739 29.700 0.136 0.000 0.740 157 E HN 0.426 nan 8.360 nan 0.000 0.454 158 K N 0.221 120.690 120.400 0.116 0.000 2.097 158 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 158 K C 2.109 178.743 176.600 0.058 0.000 1.049 158 K CA 0.794 57.126 56.287 0.076 0.000 0.933 158 K CB 0.037 32.581 32.500 0.073 0.000 0.717 158 K HN -0.043 nan 8.250 nan 0.000 0.442 159 R N 0.267 120.836 120.500 0.115 0.000 2.115 159 R HA -0.072 4.267 4.340 -0.002 0.000 0.230 159 R C 2.051 178.354 176.300 0.006 0.000 1.111 159 R CA 0.962 57.135 56.100 0.122 0.000 0.976 159 R CB -0.829 29.623 30.300 0.253 0.000 0.870 159 R HN 0.245 nan 8.270 nan 0.000 0.445 160 F N 2.754 122.493 119.950 -0.351 0.000 2.075 160 F HA -0.167 4.359 4.527 -0.002 0.000 0.297 160 F C 2.009 177.544 175.800 -0.443 0.000 1.113 160 F CA 1.562 59.037 58.000 -0.876 0.000 1.218 160 F CB 0.005 38.233 39.000 -1.288 0.000 0.984 160 F HN -0.091 nan 8.300 nan 0.000 0.472 161 E N 0.691 120.725 120.200 -0.277 0.000 2.110 161 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 161 E C 2.397 178.843 176.600 -0.255 0.000 0.988 161 E CA 1.198 57.435 56.400 -0.271 0.000 0.804 161 E CB -0.993 28.662 29.700 -0.074 0.000 0.745 161 E HN 0.508 nan 8.360 nan 0.000 0.458 162 A N 1.499 124.218 122.820 -0.168 0.000 2.019 162 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 162 A C 2.404 179.896 177.584 -0.153 0.000 1.164 162 A CA 1.943 53.910 52.037 -0.117 0.000 0.644 162 A CB -0.544 18.428 19.000 -0.047 0.000 0.805 162 A HN 0.338 nan 8.150 nan 0.000 0.449 163 S N -0.118 115.440 115.700 -0.237 0.000 2.402 163 S HA -0.148 4.321 4.470 -0.002 0.000 0.229 163 S C 1.927 176.366 174.600 -0.268 0.000 1.021 163 S CA 1.112 59.178 58.200 -0.223 0.000 0.974 163 S CB -0.419 62.632 63.200 -0.248 0.000 0.800 163 S HN 0.634 nan 8.310 nan 0.000 0.484 164 R N 0.320 120.595 120.500 -0.375 0.000 2.193 164 R HA 0.178 4.516 4.340 -0.002 0.000 0.213 164 R C 1.747 177.939 176.300 -0.180 0.000 1.055 164 R CA 0.876 56.791 56.100 -0.307 0.000 0.995 164 R CB -0.105 29.967 30.300 -0.381 0.000 0.893 164 R HN 0.451 nan 8.270 nan 0.000 0.459 165 Q N -0.291 119.419 119.800 -0.151 0.000 2.319 165 Q HA 0.246 4.585 4.340 -0.002 0.000 0.202 165 Q C 0.103 176.060 176.000 -0.072 0.000 0.896 165 Q CA 0.036 55.782 55.803 -0.096 0.000 0.942 165 Q CB 1.061 29.751 28.738 -0.081 0.000 1.083 165 Q HN 0.143 nan 8.270 nan 0.000 0.510 166 A N 1.229 124.003 122.820 -0.076 0.000 2.388 166 A HA 0.503 4.822 4.320 -0.002 0.000 0.257 166 A C 0.409 177.968 177.584 -0.041 0.000 1.095 166 A CA -0.263 51.744 52.037 -0.050 0.000 0.791 166 A CB 0.395 19.368 19.000 -0.046 0.000 1.029 166 A HN 0.087 nan 8.150 nan 0.000 0.489 167 V N 0.000 119.897 119.914 -0.028 0.000 2.409 167 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 167 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 167 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 167 V HN 0.000 nan 8.190 nan 0.000 0.556