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 3d4x_1_D DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.768 175.800 -0.054 0.000 0.967 2 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 2 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 3 L N 3.703 124.892 121.223 -0.057 0.000 2.334 3 L HA 0.621 4.946 4.340 -0.026 0.000 0.275 3 L C 0.483 177.400 176.870 0.078 0.000 1.036 3 L CA -0.354 54.472 54.840 -0.023 0.000 0.807 3 L CB 1.849 43.822 42.059 -0.144 0.000 1.231 3 L HN 0.694 nan 8.230 nan 0.000 0.438 4 T N -0.944 113.641 114.554 0.052 0.000 2.788 4 T HA 0.394 4.729 4.350 -0.026 0.000 0.287 4 T C 1.268 175.973 174.700 0.009 0.000 1.007 4 T CA -0.101 62.028 62.100 0.048 0.000 1.005 4 T CB 0.746 69.627 68.868 0.022 0.000 1.012 4 T HN 0.618 nan 8.240 nan 0.000 0.530 5 A N -0.379 122.448 122.820 0.012 0.000 2.019 5 A HA -0.064 4.240 4.320 -0.026 0.000 0.219 5 A C 2.295 179.867 177.584 -0.019 0.000 1.164 5 A CA 1.718 53.752 52.037 -0.005 0.000 0.644 5 A CB -1.037 17.964 19.000 0.003 0.000 0.805 5 A HN 1.016 nan 8.150 nan 0.000 0.449 6 E N -0.194 119.995 120.200 -0.018 0.000 2.028 6 E HA -0.207 4.128 4.350 -0.026 0.000 0.191 6 E C 1.945 178.519 176.600 -0.044 0.000 0.988 6 E CA 1.333 57.718 56.400 -0.025 0.000 0.799 6 E CB -0.100 29.587 29.700 -0.021 0.000 0.755 6 E HN 0.753 nan 8.360 nan 0.000 0.447 7 E N 0.474 120.641 120.200 -0.055 0.000 2.051 7 E HA -0.199 4.135 4.350 -0.026 0.000 0.192 7 E C 2.116 178.641 176.600 -0.125 0.000 0.991 7 E CA 1.168 57.513 56.400 -0.092 0.000 0.799 7 E CB 0.011 29.657 29.700 -0.091 0.000 0.748 7 E HN 0.150 nan 8.360 nan 0.000 0.449 8 K N 0.056 120.390 120.400 -0.109 0.000 2.113 8 K HA -0.150 4.155 4.320 -0.026 0.000 0.208 8 K C 2.240 178.789 176.600 -0.085 0.000 1.047 8 K CA 1.218 57.435 56.287 -0.118 0.000 0.928 8 K CB -0.311 32.133 32.500 -0.094 0.000 0.716 8 K HN 0.184 nan 8.250 nan 0.000 0.446 9 G N 1.368 110.135 108.800 -0.055 0.000 2.402 9 G HA2 -0.183 3.761 3.960 -0.026 0.000 0.216 9 G HA3 -0.183 3.761 3.960 -0.026 0.000 0.216 9 G C 1.507 176.396 174.900 -0.019 0.000 1.162 9 G CA 0.343 45.427 45.100 -0.027 0.000 0.777 9 G HN 0.066 nan 8.290 nan 0.000 0.539 10 L N 0.247 121.448 121.223 -0.037 0.000 2.017 10 L HA -0.105 4.220 4.340 -0.026 0.000 0.208 10 L C 2.999 179.876 176.870 0.011 0.000 1.073 10 L CA 0.732 55.560 54.840 -0.019 0.000 0.745 10 L CB -0.723 41.308 42.059 -0.046 0.000 0.894 10 L HN 0.087 nan 8.230 nan 0.000 0.432 11 V N 0.164 120.003 119.914 -0.125 0.000 2.295 11 V HA -0.263 3.842 4.120 -0.026 0.000 0.246 11 V C 2.224 178.347 176.094 0.049 0.000 1.049 11 V CA 1.929 64.077 62.300 -0.253 0.000 1.024 11 V CB -0.650 30.829 31.823 -0.573 0.000 0.648 11 V HN 0.473 nan 8.190 nan 0.000 0.447 12 N N 0.689 119.399 118.700 0.017 0.000 2.216 12 N HA -0.076 4.649 4.740 -0.026 0.000 0.183 12 N C 1.865 177.460 175.510 0.141 0.000 1.017 12 N CA 1.431 54.539 53.050 0.096 0.000 0.861 12 N CB -0.679 37.828 38.487 0.034 0.000 0.986 12 N HN 0.504 nan 8.380 nan 0.000 0.428 13 G N 1.074 109.928 108.800 0.090 0.000 2.421 13 G HA2 -0.195 3.750 3.960 -0.026 0.000 0.216 13 G HA3 -0.195 3.750 3.960 -0.026 0.000 0.216 13 G C 1.578 176.520 174.900 0.070 0.000 1.171 13 G CA 0.442 45.585 45.100 0.071 0.000 0.775 13 G HN 0.214 nan 8.290 nan 0.000 0.543 14 L N -0.628 120.650 121.223 0.091 0.000 2.056 14 L HA 0.126 4.450 4.340 -0.026 0.000 0.207 14 L C 2.424 179.310 176.870 0.027 0.000 1.078 14 L CA 1.257 56.066 54.840 -0.051 0.000 0.749 14 L CB -0.415 41.640 42.059 -0.007 0.000 0.901 14 L HN 0.469 nan 8.230 nan 0.000 0.433 15 W N 0.061 121.400 121.300 0.065 0.000 2.402 15 W HA -0.125 4.520 4.660 -0.026 0.000 0.286 15 W C 1.966 178.526 176.519 0.068 0.000 1.221 15 W CA 1.181 58.583 57.345 0.095 0.000 1.257 15 W CB -0.305 29.242 29.460 0.146 0.000 1.120 15 W HN 0.357 nan 8.180 nan 0.000 0.551 16 G N 0.715 109.628 108.800 0.188 0.000 2.516 16 G HA2 -0.292 3.652 3.960 -0.026 0.000 0.221 16 G HA3 -0.292 3.652 3.960 -0.026 0.000 0.221 16 G C 1.376 176.300 174.900 0.040 0.000 1.107 16 G CA 0.790 45.948 45.100 0.097 0.000 0.747 16 G HN 0.275 nan 8.290 nan 0.000 0.567 17 K N -0.527 119.897 120.400 0.039 0.000 2.358 17 K HA 0.274 4.579 4.320 -0.026 0.000 0.200 17 K C -0.033 176.641 176.600 0.122 0.000 1.030 17 K CA -0.322 56.030 56.287 0.108 0.000 1.097 17 K CB 1.409 34.052 32.500 0.238 0.000 0.862 17 K HN 0.093 nan 8.250 nan 0.000 0.534 18 V N 2.784 122.669 119.914 -0.050 0.000 2.488 18 V HA 0.033 4.137 4.120 -0.026 0.000 0.277 18 V C 0.093 176.061 176.094 -0.211 0.000 1.046 18 V CA -0.781 61.420 62.300 -0.165 0.000 0.986 18 V CB 0.746 32.168 31.823 -0.667 0.000 0.989 18 V HN 0.244 nan 8.190 nan 0.000 0.475 19 N N 4.568 123.180 118.700 -0.146 0.000 2.405 19 N HA 0.087 4.812 4.740 -0.026 0.000 0.260 19 N C 0.884 176.295 175.510 -0.166 0.000 1.152 19 N CA 0.006 52.981 53.050 -0.124 0.000 0.948 19 N CB 1.514 39.959 38.487 -0.070 0.000 1.111 19 N HN 0.395 nan 8.380 nan 0.000 0.485 20 V N 2.596 122.422 119.914 -0.147 0.000 2.255 20 V HA -0.300 3.805 4.120 -0.026 0.000 0.247 20 V C 1.932 177.981 176.094 -0.075 0.000 1.051 20 V CA 2.215 64.445 62.300 -0.116 0.000 1.018 20 V CB -0.667 31.128 31.823 -0.048 0.000 0.641 20 V HN 0.729 nan 8.190 nan 0.000 0.445 21 D N 0.399 120.767 120.400 -0.053 0.000 2.117 21 D HA -0.238 4.387 4.640 -0.026 0.000 0.197 21 D C 1.974 178.247 176.300 -0.046 0.000 0.987 21 D CA 1.737 55.715 54.000 -0.038 0.000 0.829 21 D CB -0.417 40.366 40.800 -0.028 0.000 0.961 21 D HN 0.625 nan 8.370 nan 0.000 0.460 22 E N 0.340 120.508 120.200 -0.053 0.000 2.015 22 E HA -0.114 4.220 4.350 -0.026 0.000 0.191 22 E C 2.211 178.770 176.600 -0.069 0.000 0.991 22 E CA 0.960 57.339 56.400 -0.035 0.000 0.802 22 E CB 0.094 29.794 29.700 -0.001 0.000 0.759 22 E HN 0.081 nan 8.360 nan 0.000 0.447 23 V N 0.563 120.382 119.914 -0.158 0.000 2.427 23 V HA -0.160 3.945 4.120 -0.026 0.000 0.248 23 V C 2.235 178.227 176.094 -0.169 0.000 1.051 23 V CA 1.786 63.926 62.300 -0.267 0.000 1.048 23 V CB -0.719 30.863 31.823 -0.401 0.000 0.666 23 V HN 0.514 nan 8.190 nan 0.000 0.456 24 G N 0.221 108.956 108.800 -0.109 0.000 2.453 24 G HA2 -0.155 3.790 3.960 -0.026 0.000 0.215 24 G HA3 -0.155 3.790 3.960 -0.026 0.000 0.215 24 G C 1.638 176.514 174.900 -0.041 0.000 1.201 24 G CA 0.887 45.956 45.100 -0.052 0.000 0.784 24 G HN 0.566 nan 8.290 nan 0.000 0.545 25 G N 0.280 109.056 108.800 -0.039 0.000 2.422 25 G HA2 -0.090 3.854 3.960 -0.026 0.000 0.218 25 G HA3 -0.090 3.854 3.960 -0.026 0.000 0.218 25 G C 1.583 176.459 174.900 -0.042 0.000 1.140 25 G CA 1.270 46.352 45.100 -0.030 0.000 0.775 25 G HN 0.507 nan 8.290 nan 0.000 0.545 26 E N 0.806 120.971 120.200 -0.058 0.000 2.051 26 E HA 0.027 4.361 4.350 -0.026 0.000 0.192 26 E C 2.724 179.275 176.600 -0.082 0.000 0.991 26 E CA 1.422 57.780 56.400 -0.071 0.000 0.799 26 E CB -0.422 29.235 29.700 -0.071 0.000 0.748 26 E HN 0.272 nan 8.360 nan 0.000 0.449 27 A N 0.350 123.117 122.820 -0.089 0.000 1.877 27 A HA -0.143 4.162 4.320 -0.026 0.000 0.216 27 A C 2.219 179.787 177.584 -0.026 0.000 1.186 27 A CA 1.546 53.541 52.037 -0.070 0.000 0.620 27 A CB -0.836 18.115 19.000 -0.081 0.000 0.822 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 L N -0.096 121.118 121.223 -0.016 0.000 2.027 28 L HA 0.037 4.362 4.340 -0.026 0.000 0.206 28 L C 2.480 179.332 176.870 -0.030 0.000 1.074 28 L CA 2.182 57.019 54.840 -0.006 0.000 0.745 28 L CB -0.970 41.088 42.059 -0.001 0.000 0.898 28 L HN 0.322 nan 8.230 nan 0.000 0.433 29 G N -0.733 108.046 108.800 -0.035 0.000 2.469 29 G HA2 -0.301 3.643 3.960 -0.026 0.000 0.219 29 G HA3 -0.301 3.643 3.960 -0.026 0.000 0.219 29 G C 1.755 176.624 174.900 -0.051 0.000 1.150 29 G CA 0.905 45.981 45.100 -0.040 0.000 0.763 29 G HN 0.383 nan 8.290 nan 0.000 0.561 30 R N -0.588 119.876 120.500 -0.060 0.000 2.148 30 R HA 0.040 4.365 4.340 -0.026 0.000 0.227 30 R C 2.477 178.737 176.300 -0.067 0.000 1.103 30 R CA 0.921 56.974 56.100 -0.079 0.000 0.983 30 R CB -0.360 29.886 30.300 -0.090 0.000 0.874 30 R HN 0.417 nan 8.270 nan 0.000 0.451 31 L N 0.975 122.196 121.223 -0.004 0.000 2.027 31 L HA -0.128 4.197 4.340 -0.026 0.000 0.206 31 L C 1.873 178.747 176.870 0.007 0.000 1.074 31 L CA 1.646 56.531 54.840 0.076 0.000 0.745 31 L CB -0.266 41.859 42.059 0.110 0.000 0.898 31 L HN 0.081 nan 8.230 nan 0.000 0.433 32 L N -1.468 119.743 121.223 -0.020 0.000 2.131 32 L HA -0.181 4.144 4.340 -0.026 0.000 0.210 32 L C 2.317 179.145 176.870 -0.071 0.000 1.092 32 L CA 0.860 55.683 54.840 -0.029 0.000 0.759 32 L CB -0.704 41.347 42.059 -0.013 0.000 0.903 32 L HN 0.168 nan 8.230 nan 0.000 0.435 33 V N -1.141 118.716 119.914 -0.095 0.000 2.273 33 V HA -0.154 3.951 4.120 -0.026 0.000 0.242 33 V C 2.288 178.269 176.094 -0.189 0.000 1.035 33 V CA 1.260 63.492 62.300 -0.113 0.000 1.013 33 V CB 0.000 31.763 31.823 -0.100 0.000 0.652 33 V HN 0.141 nan 8.190 nan 0.000 0.452 34 V N -1.439 118.293 119.914 -0.303 0.000 2.453 34 V HA -0.120 3.985 4.120 -0.026 0.000 0.247 34 V C 0.865 176.505 176.094 -0.756 0.000 1.048 34 V CA 1.288 63.263 62.300 -0.541 0.000 1.049 34 V CB -0.581 30.812 31.823 -0.717 0.000 0.672 34 V HN 0.591 nan 8.190 nan 0.000 0.457 35 Y N 0.667 120.761 120.300 -0.344 0.000 2.960 35 Y HA 0.387 4.921 4.550 -0.026 0.000 0.343 35 Y C -1.689 173.705 175.900 -0.843 0.000 1.106 35 Y CA -3.180 54.418 58.100 -0.837 0.000 1.221 35 Y CB 0.140 37.999 38.460 -1.002 0.000 1.232 35 Y HN 0.201 nan 8.280 nan 0.000 0.577 36 P HA -0.151 nan 4.420 nan 0.000 0.228 36 P C 1.120 178.429 177.300 0.015 0.000 1.151 36 P CA 1.100 64.146 63.100 -0.090 0.000 0.770 36 P CB -0.103 31.613 31.700 0.026 0.000 0.786 37 W N 1.002 122.398 121.300 0.161 0.000 2.525 37 W HA -0.063 4.591 4.660 -0.011 0.000 0.259 37 W C 1.440 178.085 176.519 0.210 0.000 1.253 37 W CA 1.534 58.964 57.345 0.142 0.000 1.262 37 W CB -2.358 27.176 29.460 0.122 0.000 1.122 37 W HN -0.077 nan 8.180 nan 0.000 0.607 38 T N -1.758 112.771 114.554 -0.042 0.000 2.995 38 T HA -0.130 4.204 4.350 -0.026 0.000 0.269 38 T C 1.544 176.494 174.700 0.418 0.000 1.091 38 T CA 1.316 63.593 62.100 0.295 0.000 1.128 38 T CB -0.583 68.379 68.868 0.156 0.000 0.891 38 T HN 0.426 nan 8.240 nan 0.000 0.492 39 Q N 0.624 120.571 119.800 0.244 0.000 2.234 39 Q HA -0.069 4.256 4.340 -0.026 0.000 0.206 39 Q C 2.466 178.559 176.000 0.155 0.000 0.980 39 Q CA 0.991 56.930 55.803 0.226 0.000 0.869 39 Q CB -0.300 28.510 28.738 0.120 0.000 0.912 39 Q HN 0.506 nan 8.270 nan 0.000 0.436 40 R N -0.067 120.477 120.500 0.074 0.000 2.159 40 R HA -0.139 4.186 4.340 -0.026 0.000 0.237 40 R C 0.999 177.131 176.300 -0.281 0.000 1.131 40 R CA 1.065 57.089 56.100 -0.127 0.000 0.982 40 R CB 0.032 30.186 30.300 -0.243 0.000 0.868 40 R HN 0.240 nan 8.270 nan 0.000 0.453 41 F N -1.686 118.154 119.950 -0.183 0.000 2.765 41 F HA 0.124 4.635 4.527 -0.027 0.000 0.302 41 F C 0.221 175.554 175.800 -0.779 0.000 1.111 41 F CA 0.212 57.920 58.000 -0.488 0.000 1.359 41 F CB 0.567 39.150 39.000 -0.695 0.000 1.097 41 F HN -0.114 nan 8.300 nan 0.000 0.577 42 F N -0.631 119.235 119.950 -0.141 0.000 2.749 42 F HA 0.253 4.766 4.527 -0.024 0.000 0.380 42 F C 1.128 176.707 175.800 -0.368 0.000 1.365 42 F CA -0.792 56.889 58.000 -0.531 0.000 1.186 42 F CB -0.277 38.293 39.000 -0.716 0.000 1.080 42 F HN -0.111 nan 8.300 nan 0.000 0.513 43 E N -0.037 120.129 120.200 -0.057 0.000 2.347 43 E HA -0.101 4.234 4.350 -0.026 0.000 0.196 43 E C 1.798 178.455 176.600 0.096 0.000 1.008 43 E CA 1.042 57.457 56.400 0.024 0.000 0.852 43 E CB 0.137 29.838 29.700 0.002 0.000 0.783 43 E HN 0.304 nan 8.360 nan 0.000 0.505 44 S N -0.223 115.557 115.700 0.133 0.000 2.743 44 S HA 0.069 4.524 4.470 -0.026 0.000 0.230 44 S C 0.643 175.531 174.600 0.481 0.000 0.950 44 S CA -0.190 58.156 58.200 0.244 0.000 0.976 44 S CB -0.095 63.233 63.200 0.213 0.000 0.779 44 S HN 0.063 nan 8.310 nan 0.000 0.487 45 F N 1.645 121.640 119.950 0.076 0.000 2.704 45 F HA 0.475 4.988 4.527 -0.023 0.000 0.304 45 F C 1.775 177.599 175.800 0.041 0.000 1.094 45 F CA -0.513 57.522 58.000 0.059 0.000 1.275 45 F CB 0.162 39.204 39.000 0.070 0.000 1.073 45 F HN 0.493 nan 8.300 nan 0.000 0.586 46 G N 0.218 109.152 108.800 0.222 0.000 2.545 46 G HA2 -0.254 3.690 3.960 -0.026 0.000 0.240 46 G HA3 -0.254 3.690 3.960 -0.026 0.000 0.240 46 G C -0.611 174.354 174.900 0.107 0.000 1.172 46 G CA -0.277 44.898 45.100 0.125 0.000 0.949 46 G HN 0.095 nan 8.290 nan 0.000 0.574 47 D N 1.760 122.206 120.400 0.077 0.000 2.342 47 D HA 0.430 5.054 4.640 -0.026 0.000 0.260 47 D C 1.174 177.515 176.300 0.067 0.000 1.278 47 D CA 0.150 54.186 54.000 0.059 0.000 0.910 47 D CB -0.021 40.802 40.800 0.039 0.000 1.079 47 D HN 0.412 nan 8.370 nan 0.000 0.496 48 L N 2.842 124.105 121.223 0.068 0.000 3.110 48 L HA 0.078 4.402 4.340 -0.026 0.000 0.266 48 L C 1.758 178.653 176.870 0.042 0.000 1.257 48 L CA -0.165 54.713 54.840 0.062 0.000 1.038 48 L CB 0.199 42.307 42.059 0.081 0.000 1.395 48 L HN 0.273 nan 8.230 nan 0.000 0.566 49 S N -1.390 114.331 115.700 0.034 0.000 2.461 49 S HA 0.019 4.474 4.470 -0.026 0.000 0.228 49 S C 0.884 175.494 174.600 0.018 0.000 1.005 49 S CA 0.350 58.566 58.200 0.026 0.000 0.942 49 S CB 0.006 63.220 63.200 0.024 0.000 0.776 49 S HN 0.473 nan 8.310 nan 0.000 0.514 50 S N -1.099 114.609 115.700 0.013 0.000 2.625 50 S HA 0.801 5.256 4.470 -0.026 0.000 0.271 50 S C 0.722 175.320 174.600 -0.004 0.000 1.161 50 S CA -0.412 57.790 58.200 0.003 0.000 0.820 50 S CB 0.985 64.186 63.200 0.002 0.000 1.137 50 S HN 0.372 nan 8.310 nan 0.000 0.470 51 A N 0.954 123.766 122.820 -0.014 0.000 1.902 51 A HA -0.037 4.267 4.320 -0.026 0.000 0.217 51 A C 1.577 179.147 177.584 -0.022 0.000 1.181 51 A CA 2.078 54.100 52.037 -0.024 0.000 0.623 51 A CB -1.209 17.771 19.000 -0.033 0.000 0.818 51 A HN 0.840 nan 8.150 nan 0.000 0.443 52 D N -0.107 120.282 120.400 -0.017 0.000 2.183 52 D HA 0.036 4.661 4.640 -0.026 0.000 0.203 52 D C 2.229 178.523 176.300 -0.010 0.000 0.969 52 D CA 1.273 55.264 54.000 -0.016 0.000 0.842 52 D CB -0.408 40.384 40.800 -0.014 0.000 0.957 52 D HN 0.413 nan 8.370 nan 0.000 0.484 53 A N 0.989 123.808 122.820 -0.003 0.000 1.851 53 A HA -0.174 4.131 4.320 -0.026 0.000 0.216 53 A C 2.359 179.948 177.584 0.009 0.000 1.195 53 A CA 1.109 53.149 52.037 0.006 0.000 0.622 53 A CB -0.889 18.119 19.000 0.014 0.000 0.831 53 A HN 0.185 nan 8.150 nan 0.000 0.444 54 I N -0.673 119.902 120.570 0.009 0.000 2.151 54 I HA -0.314 3.841 4.170 -0.026 0.000 0.243 54 I C 2.438 178.553 176.117 -0.003 0.000 1.080 54 I CA 1.431 62.737 61.300 0.010 0.000 1.339 54 I CB -0.287 37.713 38.000 -0.000 0.000 1.039 54 I HN 0.270 nan 8.210 nan 0.000 0.409 55 M N -0.154 119.436 119.600 -0.016 0.000 2.419 55 M HA -0.037 4.428 4.480 -0.026 0.000 0.264 55 M C 2.044 178.331 176.300 -0.022 0.000 1.082 55 M CA 1.252 56.537 55.300 -0.025 0.000 1.119 55 M CB -1.079 31.500 32.600 -0.035 0.000 1.398 55 M HN 0.336 nan 8.290 nan 0.000 0.453 56 S N -1.423 114.267 115.700 -0.016 0.000 2.578 56 S HA 0.137 4.592 4.470 -0.026 0.000 0.231 56 S C 0.513 175.104 174.600 -0.016 0.000 0.994 56 S CA -0.644 57.545 58.200 -0.017 0.000 0.956 56 S CB -0.232 62.958 63.200 -0.015 0.000 0.870 56 S HN 0.372 nan 8.310 nan 0.000 0.494 57 N N 2.028 120.722 118.700 -0.010 0.000 2.452 57 N HA 0.214 4.938 4.740 -0.026 0.000 0.266 57 N C 1.198 176.685 175.510 -0.039 0.000 1.209 57 N CA 0.604 53.648 53.050 -0.011 0.000 0.929 57 N CB 1.293 39.791 38.487 0.019 0.000 1.063 57 N HN 0.332 nan 8.380 nan 0.000 0.472 58 A N 5.412 128.200 122.820 -0.054 0.000 1.933 58 A HA -0.122 4.183 4.320 -0.026 0.000 0.218 58 A C 2.101 179.608 177.584 -0.129 0.000 1.175 58 A CA 1.183 53.176 52.037 -0.073 0.000 0.628 58 A CB -0.130 18.832 19.000 -0.063 0.000 0.814 58 A HN 0.781 nan 8.150 nan 0.000 0.444 59 K N -0.443 119.829 120.400 -0.213 0.000 2.062 59 K HA -0.034 4.270 4.320 -0.026 0.000 0.205 59 K C 1.954 178.282 176.600 -0.454 0.000 1.051 59 K CA 1.217 57.222 56.287 -0.470 0.000 0.941 59 K CB -0.363 31.654 32.500 -0.804 0.000 0.719 59 K HN 0.302 nan 8.250 nan 0.000 0.440 60 V N 2.109 121.911 119.914 -0.187 0.000 2.231 60 V HA -0.344 3.760 4.120 -0.026 0.000 0.250 60 V C 2.115 178.211 176.094 0.003 0.000 1.058 60 V CA 1.935 64.245 62.300 0.017 0.000 1.022 60 V CB -0.460 31.387 31.823 0.040 0.000 0.640 60 V HN 0.343 nan 8.190 nan 0.000 0.445 61 K N 0.147 120.527 120.400 -0.033 0.000 2.044 61 K HA -0.207 4.097 4.320 -0.026 0.000 0.210 61 K C 2.277 178.867 176.600 -0.016 0.000 1.049 61 K CA 1.735 58.006 56.287 -0.026 0.000 0.927 61 K CB -0.530 31.949 32.500 -0.035 0.000 0.713 61 K HN 0.505 nan 8.250 nan 0.000 0.443 62 A N 0.613 123.413 122.820 -0.033 0.000 1.930 62 A HA -0.206 4.098 4.320 -0.026 0.000 0.217 62 A C 1.948 179.565 177.584 0.055 0.000 1.175 62 A CA 1.756 53.788 52.037 -0.008 0.000 0.627 62 A CB -0.638 18.338 19.000 -0.040 0.000 0.815 62 A HN 0.375 nan 8.150 nan 0.000 0.443 63 H N -0.508 118.548 119.070 -0.024 0.000 2.395 63 H HA 0.073 4.613 4.556 -0.026 0.000 0.299 63 H C 2.161 177.544 175.328 0.092 0.000 1.070 63 H CA 1.478 57.573 56.048 0.077 0.000 1.356 63 H CB -0.471 29.407 29.762 0.193 0.000 1.401 63 H HN 0.332 nan 8.280 nan 0.000 0.524 64 G N 0.539 109.342 108.800 0.006 0.000 2.440 64 G HA2 -0.318 3.627 3.960 -0.026 0.000 0.218 64 G HA3 -0.318 3.627 3.960 -0.026 0.000 0.218 64 G C 1.724 176.615 174.900 -0.015 0.000 1.154 64 G CA 0.799 45.884 45.100 -0.024 0.000 0.767 64 G HN 0.397 nan 8.290 nan 0.000 0.552 65 K N 0.283 120.680 120.400 -0.005 0.000 2.020 65 K HA -0.162 4.142 4.320 -0.026 0.000 0.212 65 K C 2.478 179.096 176.600 0.031 0.000 1.050 65 K CA 1.795 58.090 56.287 0.013 0.000 0.929 65 K CB -0.186 32.320 32.500 0.009 0.000 0.714 65 K HN 0.261 nan 8.250 nan 0.000 0.443 66 K N 0.105 120.508 120.400 0.005 0.000 2.148 66 K HA -0.085 4.219 4.320 -0.026 0.000 0.204 66 K C 1.790 178.400 176.600 0.015 0.000 1.050 66 K CA 0.937 57.234 56.287 0.017 0.000 0.942 66 K CB 0.154 32.675 32.500 0.036 0.000 0.724 66 K HN -0.012 nan 8.250 nan 0.000 0.446 67 V N 0.945 120.828 119.914 -0.051 0.000 2.427 67 V HA -0.215 3.889 4.120 -0.026 0.000 0.248 67 V C 2.077 178.346 176.094 0.292 0.000 1.051 67 V CA 1.365 63.705 62.300 0.067 0.000 1.048 67 V CB -0.290 31.557 31.823 0.040 0.000 0.666 67 V HN 0.293 nan 8.190 nan 0.000 0.456 68 L N 0.119 121.496 121.223 0.256 0.000 2.156 68 L HA -0.024 4.301 4.340 -0.026 0.000 0.208 68 L C 2.209 179.321 176.870 0.402 0.000 1.095 68 L CA 1.434 56.499 54.840 0.376 0.000 0.770 68 L CB -0.586 41.592 42.059 0.199 0.000 0.914 68 L HN 0.296 nan 8.230 nan 0.000 0.439 69 N N -1.037 117.810 118.700 0.244 0.000 2.244 69 N HA -0.143 4.581 4.740 -0.026 0.000 0.183 69 N C 2.021 177.635 175.510 0.172 0.000 1.016 69 N CA 1.435 54.604 53.050 0.199 0.000 0.866 69 N CB -0.120 38.436 38.487 0.114 0.000 0.980 69 N HN 0.466 nan 8.380 nan 0.000 0.430 70 S N -0.485 115.306 115.700 0.152 0.000 2.453 70 S HA 0.015 4.470 4.470 -0.026 0.000 0.231 70 S C 1.927 176.601 174.600 0.124 0.000 1.005 70 S CA 0.234 58.471 58.200 0.061 0.000 0.949 70 S CB -0.517 62.710 63.200 0.046 0.000 0.774 70 S HN 0.130 nan 8.310 nan 0.000 0.510 71 F N 2.561 122.624 119.950 0.188 0.000 2.134 71 F HA -0.005 4.506 4.527 -0.026 0.000 0.299 71 F C 2.944 178.724 175.800 -0.034 0.000 1.097 71 F CA 1.491 59.560 58.000 0.115 0.000 1.264 71 F CB -0.675 38.391 39.000 0.109 0.000 1.001 71 F HN 0.193 nan 8.300 nan 0.000 0.479 72 S N -0.203 115.672 115.700 0.293 0.000 2.356 72 S HA -0.201 4.253 4.470 -0.026 0.000 0.223 72 S C 1.613 176.239 174.600 0.043 0.000 1.032 72 S CA 1.554 59.873 58.200 0.199 0.000 1.005 72 S CB -0.443 63.004 63.200 0.412 0.000 0.867 72 S HN 0.362 nan 8.310 nan 0.000 0.449 73 D N 1.074 121.486 120.400 0.020 0.000 2.218 73 D HA -0.039 4.585 4.640 -0.026 0.000 0.204 73 D C 2.025 178.241 176.300 -0.140 0.000 0.976 73 D CA 1.051 55.004 54.000 -0.079 0.000 0.853 73 D CB -0.633 40.081 40.800 -0.142 0.000 0.939 73 D HN 0.493 nan 8.370 nan 0.000 0.481 74 G N 0.655 109.399 108.800 -0.093 0.000 2.394 74 G HA2 -0.172 3.773 3.960 -0.026 0.000 0.215 74 G HA3 -0.172 3.773 3.960 -0.026 0.000 0.215 74 G C 1.715 176.582 174.900 -0.055 0.000 1.165 74 G CA 0.107 45.216 45.100 0.015 0.000 0.784 74 G HN 0.181 nan 8.290 nan 0.000 0.535 75 L N 0.194 121.341 121.223 -0.127 0.000 2.083 75 L HA 0.033 4.358 4.340 -0.026 0.000 0.209 75 L C 2.816 179.601 176.870 -0.142 0.000 1.083 75 L CA 1.514 56.231 54.840 -0.204 0.000 0.752 75 L CB -0.144 41.698 42.059 -0.361 0.000 0.899 75 L HN 0.119 nan 8.230 nan 0.000 0.433 76 K N -0.739 119.602 120.400 -0.098 0.000 2.155 76 K HA 0.004 4.308 4.320 -0.026 0.000 0.203 76 K C 0.653 177.201 176.600 -0.087 0.000 1.052 76 K CA 0.802 57.045 56.287 -0.073 0.000 0.948 76 K CB 0.027 32.501 32.500 -0.044 0.000 0.728 76 K HN 0.248 nan 8.250 nan 0.000 0.448 77 N N 1.095 119.733 118.700 -0.102 0.000 2.546 77 N HA 0.037 4.762 4.740 -0.026 0.000 0.286 77 N C 0.525 175.964 175.510 -0.119 0.000 1.259 77 N CA 0.096 53.083 53.050 -0.106 0.000 0.939 77 N CB 0.720 39.138 38.487 -0.115 0.000 1.243 77 N HN 0.082 nan 8.380 nan 0.000 0.511 78 I N 0.632 121.112 120.570 -0.150 0.000 2.676 78 I HA -0.123 4.031 4.170 -0.026 0.000 0.259 78 I C 0.963 176.911 176.117 -0.282 0.000 1.194 78 I CA 1.405 62.589 61.300 -0.193 0.000 1.473 78 I CB 0.209 38.077 38.000 -0.220 0.000 1.096 78 I HN -0.061 nan 8.210 nan 0.000 0.443 79 D N 0.312 120.534 120.400 -0.297 0.000 2.349 79 D HA -0.006 4.618 4.640 -0.026 0.000 0.224 79 D C 0.075 176.281 176.300 -0.155 0.000 1.029 79 D CA 0.699 54.474 54.000 -0.375 0.000 0.879 79 D CB -0.094 40.547 40.800 -0.265 0.000 0.906 79 D HN 0.377 nan 8.370 nan 0.000 0.528 80 D N -0.380 119.951 120.400 -0.116 0.000 2.978 80 D HA 0.114 4.739 4.640 -0.026 0.000 0.268 80 D C 0.997 177.269 176.300 -0.046 0.000 1.252 80 D CA -0.168 53.796 54.000 -0.060 0.000 0.771 80 D CB -0.067 40.708 40.800 -0.043 0.000 1.361 80 D HN -0.122 nan 8.370 nan 0.000 0.558 81 L N 0.634 121.842 121.223 -0.025 0.000 2.109 81 L HA 0.004 4.329 4.340 -0.026 0.000 0.207 81 L C 2.236 179.184 176.870 0.129 0.000 1.086 81 L CA 0.833 55.730 54.840 0.094 0.000 0.760 81 L CB -0.085 42.008 42.059 0.056 0.000 0.910 81 L HN 0.140 nan 8.230 nan 0.000 0.437 82 K N 0.143 120.546 120.400 0.005 0.000 2.103 82 K HA -0.130 4.175 4.320 -0.026 0.000 0.207 82 K C 2.148 178.751 176.600 0.004 0.000 1.048 82 K CA 1.310 57.577 56.287 -0.033 0.000 0.930 82 K CB -0.478 31.908 32.500 -0.191 0.000 0.716 82 K HN 0.394 nan 8.250 nan 0.000 0.444 83 G N 0.925 109.714 108.800 -0.018 0.000 2.418 83 G HA2 -0.265 3.679 3.960 -0.026 0.000 0.217 83 G HA3 -0.265 3.679 3.960 -0.026 0.000 0.217 83 G C 1.578 176.436 174.900 -0.069 0.000 1.158 83 G CA 0.906 45.988 45.100 -0.031 0.000 0.771 83 G HN 0.364 nan 8.290 nan 0.000 0.545 84 A N -0.405 122.346 122.820 -0.115 0.000 2.015 84 A HA 0.296 4.600 4.320 -0.026 0.000 0.219 84 A C 1.701 178.959 177.584 -0.543 0.000 1.163 84 A CA 0.899 52.732 52.037 -0.339 0.000 0.646 84 A CB -0.262 18.473 19.000 -0.442 0.000 0.806 84 A HN 0.339 nan 8.150 nan 0.000 0.448 85 F N -1.848 118.051 119.950 -0.086 0.000 2.706 85 F HA 0.400 4.912 4.527 -0.025 0.000 0.313 85 F C 2.118 177.900 175.800 -0.029 0.000 1.096 85 F CA -0.060 57.886 58.000 -0.091 0.000 1.219 85 F CB 0.063 38.967 39.000 -0.159 0.000 1.051 85 F HN 0.188 nan 8.300 nan 0.000 0.568 86 A N 0.832 123.711 122.820 0.099 0.000 1.892 86 A HA -0.244 4.061 4.320 -0.026 0.000 0.218 86 A C 2.251 179.886 177.584 0.085 0.000 1.188 86 A CA 1.956 54.053 52.037 0.101 0.000 0.631 86 A CB -0.397 18.641 19.000 0.064 0.000 0.822 86 A HN 0.348 nan 8.150 nan 0.000 0.447 87 K N -0.725 119.703 120.400 0.047 0.000 2.103 87 K HA 0.116 4.421 4.320 -0.026 0.000 0.204 87 K C 1.819 178.467 176.600 0.081 0.000 1.052 87 K CA 1.060 57.372 56.287 0.041 0.000 0.945 87 K CB -0.270 32.235 32.500 0.008 0.000 0.722 87 K HN 0.431 nan 8.250 nan 0.000 0.443 88 L N 0.696 121.988 121.223 0.115 0.000 2.156 88 L HA -0.125 4.200 4.340 -0.026 0.000 0.208 88 L C 2.622 179.677 176.870 0.308 0.000 1.095 88 L CA 0.655 55.626 54.840 0.218 0.000 0.770 88 L CB -0.283 41.913 42.059 0.229 0.000 0.914 88 L HN 0.180 nan 8.230 nan 0.000 0.439 89 S N -0.003 115.830 115.700 0.221 0.000 2.343 89 S HA -0.223 4.232 4.470 -0.026 0.000 0.219 89 S C 1.841 176.551 174.600 0.184 0.000 1.033 89 S CA 1.594 59.947 58.200 0.255 0.000 1.014 89 S CB -0.102 63.248 63.200 0.249 0.000 0.915 89 S HN 0.430 nan 8.310 nan 0.000 0.435 90 E N 0.474 120.738 120.200 0.106 0.000 2.049 90 E HA -0.221 4.113 4.350 -0.026 0.000 0.198 90 E C 2.160 178.760 176.600 -0.000 0.000 1.007 90 E CA 1.592 58.011 56.400 0.031 0.000 0.809 90 E CB -0.436 29.281 29.700 0.029 0.000 0.749 90 E HN 0.494 nan 8.360 nan 0.000 0.450 91 L N 0.646 121.892 121.223 0.038 0.000 2.042 91 L HA -0.212 4.112 4.340 -0.026 0.000 0.210 91 L C 2.032 178.848 176.870 -0.089 0.000 1.076 91 L CA 2.043 56.866 54.840 -0.029 0.000 0.749 91 L CB -0.437 41.609 42.059 -0.021 0.000 0.893 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -1.959 117.132 119.070 0.035 0.000 2.423 92 H HA -0.126 4.414 4.556 -0.027 0.000 0.297 92 H C 2.302 177.630 175.328 -0.001 0.000 1.075 92 H CA 1.669 57.786 56.048 0.116 0.000 1.342 92 H CB -0.381 29.608 29.762 0.378 0.000 1.395 92 H HN 0.583 nan 8.280 nan 0.000 0.530 93 C N 0.182 119.358 119.300 -0.207 0.000 2.739 93 C HA -0.070 4.374 4.460 -0.026 0.000 0.285 93 C C 2.307 177.133 174.990 -0.273 0.000 1.301 93 C CA 0.889 59.523 59.018 -0.639 0.000 1.700 93 C CB -0.409 26.591 27.740 -1.233 0.000 2.147 93 C HN 0.514 nan 8.230 nan 0.000 0.510 94 D N 0.362 120.649 120.400 -0.189 0.000 2.144 94 D HA -0.053 4.571 4.640 -0.026 0.000 0.200 94 D C 2.311 178.492 176.300 -0.197 0.000 0.978 94 D CA 1.128 55.078 54.000 -0.084 0.000 0.833 94 D CB -0.230 40.576 40.800 0.009 0.000 0.961 94 D HN 0.558 nan 8.370 nan 0.000 0.470 95 K N -0.201 120.031 120.400 -0.281 0.000 2.214 95 K HA 0.202 4.506 4.320 -0.026 0.000 0.201 95 K C 2.158 178.415 176.600 -0.573 0.000 1.049 95 K CA 0.208 56.297 56.287 -0.330 0.000 0.978 95 K CB 0.231 32.624 32.500 -0.177 0.000 0.842 95 K HN 0.176 nan 8.250 nan 0.000 0.474 96 L N 0.195 121.142 121.223 -0.461 0.000 2.463 96 L HA 0.127 4.452 4.340 -0.026 0.000 0.219 96 L C -0.304 176.494 176.870 -0.121 0.000 1.088 96 L CA 0.017 54.692 54.840 -0.275 0.000 0.849 96 L CB -0.375 41.563 42.059 -0.200 0.000 1.012 96 L HN 0.278 nan 8.230 nan 0.000 0.468 97 H N -0.574 118.557 119.070 0.101 0.000 2.748 97 H HA -0.097 4.446 4.556 -0.022 0.000 0.322 97 H C -0.478 175.003 175.328 0.256 0.000 1.208 97 H CA 0.100 56.236 56.048 0.148 0.000 1.151 97 H CB -2.135 27.698 29.762 0.118 0.000 1.505 97 H HN 0.054 nan 8.280 nan 0.000 0.429 98 V N 1.550 121.619 119.914 0.259 0.000 2.364 98 V HA 0.040 4.145 4.120 -0.026 0.000 0.272 98 V C 0.960 177.065 176.094 0.019 0.000 1.036 98 V CA -0.663 61.652 62.300 0.026 0.000 0.880 98 V CB 1.726 33.476 31.823 -0.122 0.000 0.991 98 V HN 0.347 nan 8.190 nan 0.000 0.460 99 D N 7.891 128.277 120.400 -0.024 0.000 2.502 99 D HA 0.022 4.646 4.640 -0.026 0.000 0.249 99 D C -1.538 174.432 176.300 -0.551 0.000 1.188 99 D CA -1.349 52.551 54.000 -0.167 0.000 0.890 99 D CB 1.615 42.371 40.800 -0.072 0.000 1.140 99 D HN 0.260 nan 8.370 nan 0.000 0.505 100 P HA -0.087 nan 4.420 nan 0.000 0.231 100 P C 0.841 177.687 177.300 -0.757 0.000 1.158 100 P CA 0.504 62.842 63.100 -1.271 0.000 0.763 100 P CB 0.305 31.491 31.700 -0.857 0.000 0.805 101 E N 0.008 119.948 120.200 -0.433 0.000 2.265 101 E HA -0.141 4.194 4.350 -0.026 0.000 0.196 101 E C 1.621 178.109 176.600 -0.187 0.000 0.996 101 E CA 0.944 57.205 56.400 -0.231 0.000 0.832 101 E CB -0.787 28.822 29.700 -0.152 0.000 0.756 101 E HN 0.150 nan 8.360 nan 0.000 0.491 102 N N -0.405 118.136 118.700 -0.266 0.000 2.396 102 N HA -0.100 4.624 4.740 -0.026 0.000 0.180 102 N C 1.006 176.493 175.510 -0.038 0.000 1.028 102 N CA 0.549 53.520 53.050 -0.133 0.000 0.893 102 N CB -0.134 38.279 38.487 -0.123 0.000 0.967 102 N HN 0.215 nan 8.380 nan 0.000 0.440 103 F N 1.924 121.827 119.950 -0.078 0.000 2.216 103 F HA 0.000 4.515 4.527 -0.020 0.000 0.300 103 F C 2.263 178.033 175.800 -0.050 0.000 1.085 103 F CA 0.554 58.503 58.000 -0.085 0.000 1.326 103 F CB -0.596 38.315 39.000 -0.148 0.000 1.027 103 F HN -0.003 nan 8.300 nan 0.000 0.497 104 R N 0.362 120.925 120.500 0.105 0.000 2.096 104 R HA -0.114 4.211 4.340 -0.026 0.000 0.235 104 R C 2.207 178.528 176.300 0.035 0.000 1.127 104 R CA 1.266 57.400 56.100 0.056 0.000 0.968 104 R CB -0.957 29.352 30.300 0.015 0.000 0.861 104 R HN 0.333 nan 8.270 nan 0.000 0.440 105 L N 0.544 121.748 121.223 -0.033 0.000 2.017 105 L HA -0.185 4.140 4.340 -0.026 0.000 0.208 105 L C 2.470 179.355 176.870 0.025 0.000 1.073 105 L CA 0.729 55.487 54.840 -0.135 0.000 0.745 105 L CB -0.516 41.275 42.059 -0.448 0.000 0.894 105 L HN 0.139 nan 8.230 nan 0.000 0.432 106 L N 0.498 121.775 121.223 0.090 0.000 2.056 106 L HA -0.038 4.287 4.340 -0.026 0.000 0.207 106 L C 2.409 179.368 176.870 0.149 0.000 1.078 106 L CA 2.084 57.012 54.840 0.147 0.000 0.749 106 L CB -1.339 40.841 42.059 0.201 0.000 0.901 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.520 108.383 108.800 0.173 0.000 2.476 107 G HA2 -0.353 3.591 3.960 -0.026 0.000 0.218 107 G HA3 -0.353 3.591 3.960 -0.026 0.000 0.218 107 G C 1.464 176.433 174.900 0.115 0.000 1.164 107 G CA 0.953 46.156 45.100 0.171 0.000 0.768 107 G HN 0.458 nan 8.290 nan 0.000 0.560 108 N N 0.335 119.101 118.700 0.111 0.000 2.120 108 N HA -0.095 4.630 4.740 -0.026 0.000 0.188 108 N C 2.352 177.922 175.510 0.100 0.000 1.024 108 N CA 1.135 54.253 53.050 0.112 0.000 0.852 108 N CB -0.652 37.909 38.487 0.123 0.000 1.003 108 N HN 0.202 nan 8.380 nan 0.000 0.424 109 V N 1.488 121.470 119.914 0.114 0.000 2.332 109 V HA -0.201 3.904 4.120 -0.026 0.000 0.248 109 V C 2.382 178.471 176.094 -0.009 0.000 1.055 109 V CA 1.172 63.517 62.300 0.075 0.000 1.038 109 V CB -0.606 31.282 31.823 0.109 0.000 0.651 109 V HN 0.212 nan 8.190 nan 0.000 0.450 110 L N 0.000 121.206 121.223 -0.028 0.000 2.042 110 L HA -0.137 4.188 4.340 -0.026 0.000 0.210 110 L C 2.349 179.132 176.870 -0.145 0.000 1.076 110 L CA 1.898 56.665 54.840 -0.122 0.000 0.749 110 L CB -0.508 41.421 42.059 -0.216 0.000 0.893 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.205 118.671 119.914 -0.064 0.000 2.343 111 V HA -0.348 3.756 4.120 -0.026 0.000 0.247 111 V C 2.634 178.632 176.094 -0.161 0.000 1.051 111 V CA 1.864 64.128 62.300 -0.060 0.000 1.036 111 V CB -0.839 31.075 31.823 0.153 0.000 0.654 111 V HN 0.655 nan 8.190 nan 0.000 0.451 112 C N -0.581 118.681 119.300 -0.063 0.000 2.413 112 C HA -0.110 4.335 4.460 -0.026 0.000 0.277 112 C C 2.740 177.665 174.990 -0.110 0.000 1.265 112 C CA 0.930 59.913 59.018 -0.058 0.000 1.752 112 C CB -0.850 26.883 27.740 -0.010 0.000 1.998 112 C HN 0.455 nan 8.230 nan 0.000 0.489 113 V N 0.821 120.645 119.914 -0.150 0.000 2.453 113 V HA -0.165 3.940 4.120 -0.026 0.000 0.247 113 V C 2.296 178.246 176.094 -0.239 0.000 1.048 113 V CA 1.556 63.755 62.300 -0.168 0.000 1.049 113 V CB -0.571 31.119 31.823 -0.221 0.000 0.672 113 V HN 0.554 nan 8.190 nan 0.000 0.457 114 L N 0.137 121.137 121.223 -0.371 0.000 2.056 114 L HA -0.137 4.187 4.340 -0.026 0.000 0.207 114 L C 2.785 179.343 176.870 -0.521 0.000 1.078 114 L CA 1.523 56.105 54.840 -0.430 0.000 0.749 114 L CB -0.893 40.724 42.059 -0.736 0.000 0.901 114 L HN 0.367 nan 8.230 nan 0.000 0.433 115 A N -0.266 122.097 122.820 -0.762 0.000 1.865 115 A HA -0.319 3.985 4.320 -0.026 0.000 0.217 115 A C 2.098 179.645 177.584 -0.061 0.000 1.191 115 A CA 2.061 53.861 52.037 -0.393 0.000 0.623 115 A CB -0.971 17.937 19.000 -0.152 0.000 0.826 115 A HN 0.506 nan 8.150 nan 0.000 0.444 116 H N -1.041 117.968 119.070 -0.101 0.000 2.289 116 H HA -0.246 4.295 4.556 -0.025 0.000 0.294 116 H C 2.014 177.300 175.328 -0.071 0.000 1.095 116 H CA 2.699 58.722 56.048 -0.041 0.000 1.256 116 H CB -0.221 29.547 29.762 0.011 0.000 1.359 116 H HN 0.655 nan 8.280 nan 0.000 0.487 117 H N -1.884 117.034 119.070 -0.253 0.000 2.363 117 H HA 0.035 4.576 4.556 -0.026 0.000 0.301 117 H C 1.425 176.395 175.328 -0.597 0.000 1.074 117 H CA 1.666 57.398 56.048 -0.527 0.000 1.354 117 H CB -0.058 29.218 29.762 -0.810 0.000 1.397 117 H HN 0.375 nan 8.280 nan 0.000 0.516 118 F N -0.928 119.014 119.950 -0.012 0.000 2.731 118 F HA 0.269 4.781 4.527 -0.026 0.000 0.298 118 F C 1.927 177.751 175.800 0.041 0.000 1.106 118 F CA 0.508 58.514 58.000 0.009 0.000 1.329 118 F CB 0.113 39.128 39.000 0.026 0.000 1.100 118 F HN 0.318 nan 8.300 nan 0.000 0.592 119 G N 1.003 109.898 108.800 0.157 0.000 2.596 119 G HA2 -0.511 3.433 3.960 -0.026 0.000 0.304 119 G HA3 -0.511 3.433 3.960 -0.026 0.000 0.304 119 G C 1.023 176.052 174.900 0.215 0.000 1.189 119 G CA 1.043 46.224 45.100 0.135 0.000 0.986 119 G HN 0.415 nan 8.290 nan 0.000 0.548 120 H N 1.466 120.603 119.070 0.111 0.000 2.456 120 H HA 0.044 4.585 4.556 -0.026 0.000 0.296 120 H C 2.045 177.449 175.328 0.127 0.000 1.079 120 H CA 2.146 58.256 56.048 0.102 0.000 1.322 120 H CB -0.134 29.666 29.762 0.063 0.000 1.388 120 H HN 0.414 nan 8.280 nan 0.000 0.538 121 D N -0.498 119.944 120.400 0.070 0.000 2.371 121 D HA -0.112 4.513 4.640 -0.026 0.000 0.221 121 D C -0.112 176.239 176.300 0.086 0.000 0.986 121 D CA 0.393 54.416 54.000 0.038 0.000 0.899 121 D CB -0.297 40.591 40.800 0.147 0.000 0.902 121 D HN 0.324 nan 8.370 nan 0.000 0.530 122 F N 2.494 122.433 119.950 -0.018 0.000 2.560 122 F HA 0.170 4.682 4.527 -0.026 0.000 0.338 122 F C 0.237 176.019 175.800 -0.031 0.000 1.201 122 F CA -1.041 56.953 58.000 -0.010 0.000 1.291 122 F CB -0.456 38.570 39.000 0.044 0.000 1.627 122 F HN -0.306 nan 8.300 nan 0.000 0.588 123 N N 3.717 122.298 118.700 -0.197 0.000 2.340 123 N HA 0.019 4.744 4.740 -0.026 0.000 0.236 123 N C -1.574 173.787 175.510 -0.248 0.000 1.296 123 N CA -1.169 51.760 53.050 -0.202 0.000 0.896 123 N CB -0.002 38.379 38.487 -0.177 0.000 1.127 123 N HN 0.178 nan 8.380 nan 0.000 0.442 124 P HA -0.102 nan 4.420 nan 0.000 0.218 124 P C 1.082 178.302 177.300 -0.134 0.000 1.149 124 P CA 1.394 64.423 63.100 -0.118 0.000 0.817 124 P CB 0.327 31.996 31.700 -0.052 0.000 0.785 125 Q N -0.606 119.121 119.800 -0.123 0.000 2.049 125 Q HA -0.058 4.267 4.340 -0.026 0.000 0.198 125 Q C 2.279 178.202 176.000 -0.129 0.000 0.971 125 Q CA 1.121 56.863 55.803 -0.101 0.000 0.833 125 Q CB -1.614 27.080 28.738 -0.073 0.000 0.896 125 Q HN 0.154 nan 8.270 nan 0.000 0.434 126 V N 1.922 121.728 119.914 -0.180 0.000 2.282 126 V HA -0.321 3.784 4.120 -0.026 0.000 0.249 126 V C 2.618 178.557 176.094 -0.258 0.000 1.057 126 V CA 2.342 64.529 62.300 -0.188 0.000 1.032 126 V CB -0.784 30.890 31.823 -0.248 0.000 0.645 126 V HN 0.451 nan 8.190 nan 0.000 0.447 127 Q N 0.021 119.480 119.800 -0.569 0.000 2.096 127 Q HA -0.240 4.085 4.340 -0.026 0.000 0.204 127 Q C 2.206 178.166 176.000 -0.067 0.000 0.982 127 Q CA 2.210 57.731 55.803 -0.470 0.000 0.850 127 Q CB -0.334 28.166 28.738 -0.395 0.000 0.901 127 Q HN 0.626 nan 8.270 nan 0.000 0.422 128 A N 0.645 123.419 122.820 -0.077 0.000 1.933 128 A HA -0.095 4.209 4.320 -0.026 0.000 0.218 128 A C 2.266 179.836 177.584 -0.023 0.000 1.175 128 A CA 1.632 53.653 52.037 -0.027 0.000 0.628 128 A CB -0.910 18.067 19.000 -0.038 0.000 0.814 128 A HN 0.590 nan 8.150 nan 0.000 0.444 129 A N -1.205 121.581 122.820 -0.057 0.000 1.873 129 A HA 0.023 4.328 4.320 -0.026 0.000 0.215 129 A C 1.936 179.423 177.584 -0.162 0.000 1.186 129 A CA 1.435 53.395 52.037 -0.127 0.000 0.616 129 A CB -0.727 18.161 19.000 -0.186 0.000 0.823 129 A HN 0.441 nan 8.150 nan 0.000 0.442 130 F N 0.401 120.336 119.950 -0.026 0.000 2.216 130 F HA -0.185 4.326 4.527 -0.026 0.000 0.300 130 F C 2.763 178.594 175.800 0.051 0.000 1.085 130 F CA 1.637 59.664 58.000 0.045 0.000 1.326 130 F CB -0.110 38.992 39.000 0.171 0.000 1.027 130 F HN 0.222 nan 8.300 nan 0.000 0.497 131 Q N 0.492 120.404 119.800 0.188 0.000 2.050 131 Q HA -0.207 4.117 4.340 -0.026 0.000 0.202 131 Q C 2.217 178.251 176.000 0.057 0.000 0.980 131 Q CA 1.387 57.263 55.803 0.121 0.000 0.840 131 Q CB -0.608 28.183 28.738 0.088 0.000 0.898 131 Q HN 0.410 nan 8.270 nan 0.000 0.424 132 K N 0.066 120.470 120.400 0.007 0.000 2.044 132 K HA -0.134 4.171 4.320 -0.026 0.000 0.210 132 K C 2.222 178.794 176.600 -0.047 0.000 1.049 132 K CA 1.466 57.737 56.287 -0.027 0.000 0.927 132 K CB -0.121 32.346 32.500 -0.054 0.000 0.713 132 K HN 0.003 nan 8.250 nan 0.000 0.443 133 V N 0.689 120.559 119.914 -0.073 0.000 2.237 133 V HA -0.246 3.859 4.120 -0.026 0.000 0.245 133 V C 2.278 178.372 176.094 0.001 0.000 1.046 133 V CA 1.601 63.851 62.300 -0.083 0.000 1.007 133 V CB -0.436 31.291 31.823 -0.160 0.000 0.638 133 V HN 0.105 nan 8.190 nan 0.000 0.445 134 V N 0.295 120.269 119.914 0.101 0.000 2.278 134 V HA -0.353 3.752 4.120 -0.026 0.000 0.251 134 V C 2.725 178.845 176.094 0.043 0.000 1.062 134 V CA 2.443 64.831 62.300 0.147 0.000 1.038 134 V CB -1.113 30.823 31.823 0.188 0.000 0.646 134 V HN 0.593 nan 8.190 nan 0.000 0.447 135 A N -0.079 122.756 122.820 0.025 0.000 1.933 135 A HA -0.089 4.216 4.320 -0.026 0.000 0.218 135 A C 2.389 179.943 177.584 -0.049 0.000 1.175 135 A CA 1.932 53.968 52.037 -0.002 0.000 0.628 135 A CB -1.131 17.873 19.000 0.008 0.000 0.814 135 A HN 0.568 nan 8.150 nan 0.000 0.444 136 G N -0.689 108.069 108.800 -0.071 0.000 2.408 136 G HA2 -0.058 3.887 3.960 -0.026 0.000 0.217 136 G HA3 -0.058 3.887 3.960 -0.026 0.000 0.217 136 G C 1.466 176.243 174.900 -0.205 0.000 1.150 136 G CA 1.158 46.192 45.100 -0.110 0.000 0.776 136 G HN 0.315 nan 8.290 nan 0.000 0.542 137 V N 1.463 121.204 119.914 -0.289 0.000 2.358 137 V HA -0.097 4.008 4.120 -0.026 0.000 0.246 137 V C 3.283 179.018 176.094 -0.598 0.000 1.047 137 V CA 1.915 63.837 62.300 -0.631 0.000 1.035 137 V CB -0.729 30.651 31.823 -0.739 0.000 0.658 137 V HN 0.458 nan 8.190 nan 0.000 0.452 138 A N 0.441 123.075 122.820 -0.309 0.000 1.898 138 A HA -0.196 4.108 4.320 -0.026 0.000 0.216 138 A C 2.078 179.614 177.584 -0.080 0.000 1.181 138 A CA 1.896 53.837 52.037 -0.159 0.000 0.620 138 A CB -0.617 18.389 19.000 0.010 0.000 0.819 138 A HN 0.577 nan 8.150 nan 0.000 0.442 139 N N 0.711 119.362 118.700 -0.082 0.000 2.084 139 N HA -0.110 4.614 4.740 -0.026 0.000 0.190 139 N C 1.880 177.371 175.510 -0.033 0.000 1.030 139 N CA 1.671 54.703 53.050 -0.031 0.000 0.849 139 N CB -0.699 37.773 38.487 -0.026 0.000 1.012 139 N HN 0.447 nan 8.380 nan 0.000 0.423 140 A N 0.784 123.524 122.820 -0.133 0.000 1.978 140 A HA -0.067 4.237 4.320 -0.026 0.000 0.220 140 A C 2.294 179.851 177.584 -0.045 0.000 1.170 140 A CA 1.013 52.991 52.037 -0.099 0.000 0.636 140 A CB -0.652 18.262 19.000 -0.143 0.000 0.810 140 A HN 0.256 nan 8.150 nan 0.000 0.448 141 L N -1.572 119.522 121.223 -0.215 0.000 2.341 141 L HA 0.038 4.363 4.340 -0.026 0.000 0.214 141 L C 2.564 179.529 176.870 0.159 0.000 1.115 141 L CA 0.685 55.383 54.840 -0.237 0.000 0.820 141 L CB -0.062 41.435 42.059 -0.936 0.000 0.944 141 L HN 0.409 nan 8.230 nan 0.000 0.452 142 A N -1.985 120.946 122.820 0.186 0.000 2.238 142 A HA -0.110 4.194 4.320 -0.026 0.000 0.210 142 A C 1.792 179.535 177.584 0.264 0.000 1.179 142 A CA 0.267 52.399 52.037 0.158 0.000 0.827 142 A CB -0.500 18.504 19.000 0.007 0.000 0.856 142 A HN 0.423 nan 8.150 nan 0.000 0.488 143 H N 0.294 119.472 119.070 0.180 0.000 2.395 143 H HA 0.097 4.637 4.556 -0.025 0.000 0.299 143 H C 1.307 176.753 175.328 0.197 0.000 1.070 143 H CA 1.535 57.672 56.048 0.148 0.000 1.356 143 H CB 0.242 30.060 29.762 0.093 0.000 1.401 143 H HN 0.116 nan 8.280 nan 0.000 0.524 144 K N 0.509 121.059 120.400 0.249 0.000 2.476 144 K HA -0.002 4.303 4.320 -0.026 0.000 0.196 144 K C -0.674 176.063 176.600 0.229 0.000 1.025 144 K CA -0.109 56.272 56.287 0.156 0.000 1.138 144 K CB -0.253 32.337 32.500 0.149 0.000 0.860 144 K HN 0.389 nan 8.250 nan 0.000 0.515 145 Y N 1.429 121.801 120.300 0.121 0.000 2.425 145 Y HA -0.060 4.473 4.550 -0.029 0.000 0.331 145 Y C 1.156 177.150 175.900 0.157 0.000 1.157 145 Y CA 0.121 58.307 58.100 0.143 0.000 1.372 145 Y CB 0.460 38.971 38.460 0.085 0.000 1.253 145 Y HN 0.277 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.120 119.070 0.083 0.000 2.539 146 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 146 H CA 0.000 56.076 56.048 0.046 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496