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 1qs7_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTDEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLNLMA RKMKDTDSEE ELKEAFRVFD KDGNGFISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADVDGD GQVNYEEFVQ VMMAK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.898 176.870 0.047 0.000 1.165 4 L CA 0.000 54.875 54.840 0.059 0.000 0.813 4 L CB 0.000 42.116 42.059 0.095 0.000 0.961 5 T N -2.223 112.362 114.554 0.052 0.000 2.711 5 T HA 0.568 4.908 4.350 -0.017 0.000 0.302 5 T C 0.457 175.188 174.700 0.052 0.000 1.373 5 T CA 0.566 62.691 62.100 0.042 0.000 1.000 5 T CB 0.602 69.485 68.868 0.024 0.000 1.483 5 T HN 1.018 nan 8.240 nan 0.000 0.499 6 D N 0.799 121.225 120.400 0.044 0.000 2.160 6 D HA -0.163 4.467 4.640 -0.017 0.000 0.189 6 D C 2.036 178.361 176.300 0.042 0.000 1.003 6 D CA 2.358 56.387 54.000 0.049 0.000 0.846 6 D CB -0.096 40.724 40.800 0.033 0.000 0.949 6 D HN 0.838 nan 8.370 nan 0.000 0.446 7 E N 0.986 121.196 120.200 0.017 0.000 2.070 7 E HA -0.254 4.086 4.350 -0.017 0.000 0.197 7 E C 2.020 178.603 176.600 -0.028 0.000 1.004 7 E CA 1.349 57.746 56.400 -0.006 0.000 0.805 7 E CB -0.734 28.955 29.700 -0.019 0.000 0.744 7 E HN 0.408 nan 8.360 nan 0.000 0.451 8 Q N 0.136 119.914 119.800 -0.036 0.000 2.124 8 Q HA -0.027 4.303 4.340 -0.017 0.000 0.202 8 Q C 2.349 178.329 176.000 -0.033 0.000 0.977 8 Q CA 1.410 57.139 55.803 -0.124 0.000 0.850 8 Q CB -0.204 28.498 28.738 -0.059 0.000 0.901 8 Q HN 0.385 nan 8.270 nan 0.000 0.429 9 I N 0.363 121.021 120.570 0.147 0.000 2.202 9 I HA -0.247 3.913 4.170 -0.017 0.000 0.242 9 I C 2.383 178.684 176.117 0.306 0.000 1.091 9 I CA 0.906 62.404 61.300 0.330 0.000 1.368 9 I CB -0.427 37.734 38.000 0.268 0.000 1.058 9 I HN 0.160 nan 8.210 nan 0.000 0.410 10 A N 0.295 123.197 122.820 0.136 0.000 1.933 10 A HA -0.259 4.050 4.320 -0.017 0.000 0.218 10 A C 2.281 179.903 177.584 0.063 0.000 1.175 10 A CA 1.907 53.986 52.037 0.069 0.000 0.628 10 A CB -0.593 18.423 19.000 0.027 0.000 0.814 10 A HN 0.480 nan 8.150 nan 0.000 0.444 11 E N -0.966 119.245 120.200 0.019 0.000 2.047 11 E HA -0.145 4.195 4.350 -0.017 0.000 0.191 11 E C 1.655 178.320 176.600 0.109 0.000 0.987 11 E CA 1.170 57.553 56.400 -0.029 0.000 0.799 11 E CB -0.252 29.329 29.700 -0.198 0.000 0.752 11 E HN 0.703 nan 8.360 nan 0.000 0.449 12 F N 0.657 120.779 119.950 0.287 0.000 2.234 12 F HA -0.117 4.401 4.527 -0.015 0.000 0.299 12 F C 2.485 178.607 175.800 0.536 0.000 1.087 12 F CA 0.732 59.028 58.000 0.493 0.000 1.340 12 F CB 0.059 39.380 39.000 0.535 0.000 1.031 12 F HN -0.026 nan 8.300 nan 0.000 0.500 13 K N 0.357 120.997 120.400 0.401 0.000 2.097 13 K HA -0.167 4.143 4.320 -0.017 0.000 0.205 13 K C 1.949 178.566 176.600 0.029 0.000 1.050 13 K CA 1.190 57.370 56.287 -0.179 0.000 0.938 13 K CB 0.057 32.263 32.500 -0.491 0.000 0.718 13 K HN 0.072 nan 8.250 nan 0.000 0.442 14 E N 0.198 120.460 120.200 0.103 0.000 2.106 14 E HA -0.133 4.207 4.350 -0.017 0.000 0.192 14 E C 1.932 178.625 176.600 0.155 0.000 0.984 14 E CA 1.060 57.514 56.400 0.091 0.000 0.806 14 E CB -0.191 29.549 29.700 0.066 0.000 0.750 14 E HN 0.383 nan 8.360 nan 0.000 0.458 15 A N 0.894 123.886 122.820 0.287 0.000 1.902 15 A HA -0.184 4.125 4.320 -0.017 0.000 0.217 15 A C 2.106 179.877 177.584 0.312 0.000 1.181 15 A CA 1.285 53.549 52.037 0.378 0.000 0.623 15 A CB -0.907 18.496 19.000 0.672 0.000 0.818 15 A HN 0.296 nan 8.150 nan 0.000 0.443 16 F N 1.878 121.810 119.950 -0.030 0.000 2.126 16 F HA -0.226 4.290 4.527 -0.018 0.000 0.299 16 F C 2.724 178.480 175.800 -0.073 0.000 1.096 16 F CA 2.072 59.838 58.000 -0.390 0.000 1.255 16 F CB -0.165 38.571 39.000 -0.440 0.000 0.997 16 F HN 0.332 nan 8.300 nan 0.000 0.479 17 S N 0.428 116.161 115.700 0.056 0.000 2.442 17 S HA -0.189 4.271 4.470 -0.017 0.000 0.236 17 S C 1.957 176.496 174.600 -0.102 0.000 1.007 17 S CA 1.338 59.520 58.200 -0.031 0.000 0.965 17 S CB -1.102 62.107 63.200 0.015 0.000 0.773 17 S HN 0.534 nan 8.310 nan 0.000 0.504 18 L N -0.945 120.211 121.223 -0.111 0.000 2.201 18 L HA 0.048 4.378 4.340 -0.017 0.000 0.212 18 L C 2.090 178.745 176.870 -0.358 0.000 1.105 18 L CA 1.139 55.837 54.840 -0.236 0.000 0.775 18 L CB -0.482 41.396 42.059 -0.302 0.000 0.913 18 L HN 0.306 nan 8.230 nan 0.000 0.440 19 F N -0.669 119.119 119.950 -0.272 0.000 2.274 19 F HA -0.028 4.489 4.527 -0.018 0.000 0.288 19 F C 1.392 176.992 175.800 -0.333 0.000 1.069 19 F CA 0.111 57.933 58.000 -0.297 0.000 1.343 19 F CB -0.155 38.610 39.000 -0.391 0.000 1.089 19 F HN -0.075 nan 8.300 nan 0.000 0.517 20 D N 1.207 121.435 120.400 -0.286 0.000 2.600 20 D HA 0.004 4.634 4.640 -0.017 0.000 0.226 20 D C 1.207 177.433 176.300 -0.123 0.000 1.119 20 D CA 0.189 54.030 54.000 -0.265 0.000 1.051 20 D CB 0.049 40.603 40.800 -0.410 0.000 1.106 20 D HN -0.092 nan 8.370 nan 0.000 0.491 21 K N 1.261 121.608 120.400 -0.089 0.000 2.103 21 K HA -0.153 4.157 4.320 -0.017 0.000 0.207 21 K C 1.072 177.648 176.600 -0.039 0.000 1.048 21 K CA 1.145 57.395 56.287 -0.062 0.000 0.930 21 K CB -0.153 32.314 32.500 -0.054 0.000 0.716 21 K HN 0.524 nan 8.250 nan 0.000 0.444 22 D N -1.011 119.371 120.400 -0.029 0.000 2.339 22 D HA 0.060 4.690 4.640 -0.017 0.000 0.217 22 D C 0.981 177.280 176.300 -0.001 0.000 1.050 22 D CA 0.582 54.574 54.000 -0.013 0.000 0.856 22 D CB -0.190 40.606 40.800 -0.006 0.000 0.922 22 D HN 0.188 nan 8.370 nan 0.000 0.518 23 G N 2.073 110.873 108.800 0.000 0.000 2.225 23 G HA2 -0.331 3.619 3.960 -0.017 0.000 0.267 23 G HA3 -0.331 3.619 3.960 -0.017 0.000 0.267 23 G C 0.580 175.507 174.900 0.044 0.000 1.024 23 G CA 0.649 45.763 45.100 0.024 0.000 0.784 23 G HN 0.572 nan 8.290 nan 0.000 0.507 24 D N -0.520 119.909 120.400 0.049 0.000 2.340 24 D HA 0.308 4.938 4.640 -0.017 0.000 0.220 24 D C 1.770 178.128 176.300 0.097 0.000 1.039 24 D CA 0.648 54.682 54.000 0.057 0.000 0.866 24 D CB -0.585 40.240 40.800 0.042 0.000 0.913 24 D HN 1.550 nan 8.370 nan 0.000 0.523 25 G N 0.124 109.023 108.800 0.165 0.000 2.141 25 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.242 25 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.242 25 G C 0.312 175.433 174.900 0.369 0.000 0.982 25 G CA 0.577 45.834 45.100 0.262 0.000 0.662 25 G HN 0.919 nan 8.290 nan 0.000 0.527 26 T N -1.843 112.880 114.554 0.281 0.000 2.900 26 T HA 0.726 5.066 4.350 -0.017 0.000 0.303 26 T C -0.466 174.279 174.700 0.075 0.000 1.142 26 T CA -0.888 61.360 62.100 0.247 0.000 1.007 26 T CB 2.385 71.333 68.868 0.134 0.000 1.156 26 T HN 0.613 nan 8.240 nan 0.000 0.490 27 I N 3.506 124.094 120.570 0.031 0.000 2.330 27 I HA 0.356 4.516 4.170 -0.017 0.000 0.289 27 I C 1.075 177.184 176.117 -0.014 0.000 1.001 27 I CA -0.720 60.530 61.300 -0.084 0.000 1.193 27 I CB 1.644 39.531 38.000 -0.189 0.000 1.345 27 I HN 0.944 nan 8.210 nan 0.000 0.461 28 T N 0.152 114.701 114.554 -0.008 0.000 2.881 28 T HA 0.163 4.503 4.350 -0.017 0.000 0.278 28 T C 1.411 176.116 174.700 0.008 0.000 0.982 28 T CA -0.127 61.977 62.100 0.006 0.000 0.989 28 T CB 1.344 70.216 68.868 0.007 0.000 1.058 28 T HN 0.708 nan 8.240 nan 0.000 0.529 29 T N -1.614 112.947 114.554 0.011 0.000 2.833 29 T HA -0.113 4.227 4.350 -0.017 0.000 0.269 29 T C 1.759 176.469 174.700 0.017 0.000 1.054 29 T CA 1.162 63.270 62.100 0.014 0.000 1.135 29 T CB -0.404 68.471 68.868 0.011 0.000 0.869 29 T HN 0.717 nan 8.240 nan 0.000 0.466 30 K N 1.211 121.617 120.400 0.012 0.000 2.057 30 K HA -0.126 4.184 4.320 -0.017 0.000 0.206 30 K C 2.384 178.991 176.600 0.012 0.000 1.050 30 K CA 1.502 57.794 56.287 0.009 0.000 0.935 30 K CB -0.112 32.390 32.500 0.004 0.000 0.715 30 K HN 0.507 nan 8.250 nan 0.000 0.439 31 E N 0.491 120.699 120.200 0.012 0.000 2.077 31 E HA -0.200 4.140 4.350 -0.017 0.000 0.193 31 E C 1.988 178.627 176.600 0.065 0.000 0.989 31 E CA 0.995 57.406 56.400 0.018 0.000 0.800 31 E CB -0.087 29.613 29.700 0.001 0.000 0.746 31 E HN 0.171 nan 8.360 nan 0.000 0.452 32 L N 0.769 122.044 121.223 0.087 0.000 2.046 32 L HA -0.063 4.267 4.340 -0.017 0.000 0.208 32 L C 2.158 179.089 176.870 0.102 0.000 1.077 32 L CA 2.147 57.077 54.840 0.151 0.000 0.747 32 L CB -0.915 41.194 42.059 0.084 0.000 0.896 32 L HN 0.107 nan 8.230 nan 0.000 0.432 33 G N -2.052 106.779 108.800 0.052 0.000 2.418 33 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.217 33 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.217 33 G C 1.449 176.357 174.900 0.015 0.000 1.158 33 G CA 1.149 46.267 45.100 0.030 0.000 0.771 33 G HN 0.423 nan 8.290 nan 0.000 0.545 34 T N 0.852 115.410 114.554 0.007 0.000 2.720 34 T HA -0.121 4.219 4.350 -0.017 0.000 0.268 34 T C 2.561 177.237 174.700 -0.040 0.000 1.037 34 T CA 1.326 63.416 62.100 -0.017 0.000 1.144 34 T CB -0.256 68.598 68.868 -0.024 0.000 0.864 34 T HN 0.072 nan 8.240 nan 0.000 0.444 35 V N 1.437 121.328 119.914 -0.039 0.000 2.307 35 V HA -0.165 3.944 4.120 -0.017 0.000 0.245 35 V C 2.484 178.535 176.094 -0.072 0.000 1.045 35 V CA 1.664 63.900 62.300 -0.107 0.000 1.024 35 V CB -0.604 31.105 31.823 -0.189 0.000 0.651 35 V HN 0.480 nan 8.190 nan 0.000 0.449 36 M N -0.784 118.815 119.600 -0.003 0.000 2.159 36 M HA -0.176 4.293 4.480 -0.017 0.000 0.263 36 M C 2.432 178.715 176.300 -0.027 0.000 1.063 36 M CA 1.792 57.091 55.300 -0.002 0.000 1.110 36 M CB -0.461 32.158 32.600 0.032 0.000 1.374 36 M HN 0.197 nan 8.290 nan 0.000 0.411 37 R N -0.039 120.447 120.500 -0.024 0.000 2.115 37 R HA -0.091 4.238 4.340 -0.017 0.000 0.230 37 R C 2.422 178.696 176.300 -0.043 0.000 1.111 37 R CA 1.753 57.837 56.100 -0.026 0.000 0.976 37 R CB -0.436 29.854 30.300 -0.017 0.000 0.870 37 R HN 0.472 nan 8.270 nan 0.000 0.445 38 S N 0.514 116.173 115.700 -0.069 0.000 2.447 38 S HA -0.025 4.435 4.470 -0.017 0.000 0.233 38 S C 1.832 176.348 174.600 -0.139 0.000 1.006 38 S CA 0.699 58.839 58.200 -0.101 0.000 0.957 38 S CB -0.132 62.990 63.200 -0.130 0.000 0.773 38 S HN 0.243 nan 8.310 nan 0.000 0.507 39 L N 0.639 121.786 121.223 -0.127 0.000 2.558 39 L HA 0.332 4.661 4.340 -0.017 0.000 0.225 39 L C 1.782 178.596 176.870 -0.093 0.000 1.128 39 L CA 0.455 55.206 54.840 -0.149 0.000 0.868 39 L CB -0.313 41.654 42.059 -0.154 0.000 1.006 39 L HN 0.620 nan 8.230 nan 0.000 0.454 40 G N -0.209 108.560 108.800 -0.053 0.000 2.148 40 G HA2 -0.195 3.754 3.960 -0.017 0.000 0.203 40 G HA3 -0.195 3.754 3.960 -0.017 0.000 0.203 40 G C 0.040 174.928 174.900 -0.020 0.000 0.993 40 G CA -0.426 44.660 45.100 -0.023 0.000 0.661 40 G HN 0.373 nan 8.290 nan 0.000 0.518 41 Q N -0.443 119.343 119.800 -0.023 0.000 2.204 41 Q HA 0.571 4.901 4.340 -0.017 0.000 0.254 41 Q C 0.217 176.213 176.000 -0.006 0.000 0.981 41 Q CA -0.284 55.512 55.803 -0.012 0.000 0.897 41 Q CB 0.892 29.625 28.738 -0.009 0.000 1.273 41 Q HN 0.538 nan 8.270 nan 0.000 0.464 42 N N -0.809 117.890 118.700 -0.001 0.000 2.703 42 N HA 0.261 4.991 4.740 -0.017 0.000 0.283 42 N C -2.685 172.827 175.510 0.004 0.000 1.851 42 N CA -1.107 51.943 53.050 0.001 0.000 0.826 42 N CB 0.434 38.921 38.487 -0.000 0.000 1.239 42 N HN 0.269 nan 8.380 nan 0.000 0.495 43 P HA 0.081 nan 4.420 nan 0.000 0.271 43 P C 0.128 177.433 177.300 0.008 0.000 1.216 43 P CA 0.113 63.219 63.100 0.010 0.000 0.776 43 P CB 1.112 32.822 31.700 0.016 0.000 0.881 44 T N -1.480 113.078 114.554 0.007 0.000 2.847 44 T HA 0.119 4.458 4.350 -0.017 0.000 0.279 44 T C 1.251 175.955 174.700 0.007 0.000 0.984 44 T CA -0.319 61.784 62.100 0.006 0.000 0.988 44 T CB 1.240 70.111 68.868 0.005 0.000 1.040 44 T HN 0.432 nan 8.240 nan 0.000 0.528 45 E N 1.093 121.296 120.200 0.006 0.000 2.058 45 E HA -0.110 4.230 4.350 -0.017 0.000 0.194 45 E C 2.264 178.868 176.600 0.006 0.000 0.997 45 E CA 1.953 58.357 56.400 0.006 0.000 0.801 45 E CB -1.034 28.669 29.700 0.005 0.000 0.746 45 E HN 0.788 nan 8.360 nan 0.000 0.450 46 A N 0.740 123.563 122.820 0.005 0.000 1.883 46 A HA -0.267 4.043 4.320 -0.017 0.000 0.217 46 A C 2.134 179.721 177.584 0.005 0.000 1.186 46 A CA 1.963 54.003 52.037 0.004 0.000 0.624 46 A CB -0.776 18.226 19.000 0.003 0.000 0.822 46 A HN 0.452 nan 8.150 nan 0.000 0.444 47 E N -0.298 119.906 120.200 0.006 0.000 2.077 47 E HA -0.164 4.175 4.350 -0.017 0.000 0.193 47 E C 1.965 178.570 176.600 0.009 0.000 0.989 47 E CA 1.222 57.626 56.400 0.007 0.000 0.800 47 E CB -0.312 29.393 29.700 0.008 0.000 0.746 47 E HN 0.639 nan 8.360 nan 0.000 0.452 48 L N 0.788 122.018 121.223 0.011 0.000 2.056 48 L HA -0.224 4.106 4.340 -0.017 0.000 0.207 48 L C 2.536 179.412 176.870 0.010 0.000 1.078 48 L CA 1.222 56.071 54.840 0.014 0.000 0.749 48 L CB -0.310 41.758 42.059 0.016 0.000 0.901 48 L HN 0.141 nan 8.230 nan 0.000 0.433 49 Q N -0.336 119.469 119.800 0.007 0.000 2.119 49 Q HA -0.195 4.135 4.340 -0.017 0.000 0.201 49 Q C 1.740 177.742 176.000 0.004 0.000 0.972 49 Q CA 1.352 57.159 55.803 0.006 0.000 0.847 49 Q CB -0.084 28.657 28.738 0.005 0.000 0.903 49 Q HN 0.483 nan 8.270 nan 0.000 0.433 50 D N 0.512 120.914 120.400 0.003 0.000 2.117 50 D HA -0.129 4.500 4.640 -0.017 0.000 0.198 50 D C 1.883 178.183 176.300 -0.001 0.000 0.982 50 D CA 1.180 55.180 54.000 0.001 0.000 0.828 50 D CB -0.121 40.680 40.800 0.001 0.000 0.967 50 D HN 0.248 nan 8.370 nan 0.000 0.464 51 M N 0.172 119.773 119.600 0.001 0.000 2.080 51 M HA -0.137 4.333 4.480 -0.017 0.000 0.260 51 M C 2.364 178.660 176.300 -0.006 0.000 1.068 51 M CA 1.258 56.557 55.300 -0.001 0.000 1.109 51 M CB -0.237 32.366 32.600 0.005 0.000 1.342 51 M HN -0.017 nan 8.290 nan 0.000 0.405 52 I N 0.080 120.649 120.570 -0.003 0.000 2.286 52 I HA -0.295 3.865 4.170 -0.017 0.000 0.248 52 I C 2.087 178.203 176.117 -0.002 0.000 1.115 52 I CA 1.268 62.567 61.300 -0.002 0.000 1.392 52 I CB -0.639 37.364 38.000 0.004 0.000 1.065 52 I HN 0.397 nan 8.210 nan 0.000 0.418 53 N N 1.035 119.734 118.700 -0.002 0.000 2.289 53 N HA -0.235 4.495 4.740 -0.017 0.000 0.184 53 N C 1.675 177.180 175.510 -0.009 0.000 1.016 53 N CA 1.126 54.174 53.050 -0.004 0.000 0.872 53 N CB 0.027 38.512 38.487 -0.003 0.000 0.973 53 N HN 0.153 nan 8.380 nan 0.000 0.433 54 E N -0.799 119.393 120.200 -0.012 0.000 2.153 54 E HA -0.082 4.257 4.350 -0.017 0.000 0.194 54 E C 1.388 177.972 176.600 -0.026 0.000 0.988 54 E CA 1.159 57.547 56.400 -0.019 0.000 0.811 54 E CB 0.146 29.832 29.700 -0.022 0.000 0.746 54 E HN 0.424 nan 8.360 nan 0.000 0.466 55 V N -2.587 117.313 119.914 -0.024 0.000 3.432 55 V HA 0.235 4.345 4.120 -0.017 0.000 0.298 55 V C 0.379 176.463 176.094 -0.017 0.000 1.464 55 V CA -0.114 62.167 62.300 -0.030 0.000 1.046 55 V CB 0.460 32.259 31.823 -0.041 0.000 0.887 55 V HN -0.085 nan 8.190 nan 0.000 0.441 56 D N 2.046 122.442 120.400 -0.007 0.000 2.600 56 D HA 0.446 5.076 4.640 -0.017 0.000 0.226 56 D C 1.473 177.770 176.300 -0.004 0.000 1.119 56 D CA 0.727 54.727 54.000 0.001 0.000 1.051 56 D CB 0.950 41.753 40.800 0.005 0.000 1.106 56 D HN 0.432 nan 8.370 nan 0.000 0.491 57 A N 2.904 125.718 122.820 -0.010 0.000 1.972 57 A HA -0.184 4.126 4.320 -0.017 0.000 0.219 57 A C 1.649 179.229 177.584 -0.007 0.000 1.169 57 A CA 1.494 53.523 52.037 -0.013 0.000 0.635 57 A CB -0.131 18.856 19.000 -0.021 0.000 0.810 57 A HN 0.543 nan 8.150 nan 0.000 0.446 58 D N -2.058 118.341 120.400 -0.002 0.000 2.339 58 D HA 0.261 4.891 4.640 -0.017 0.000 0.217 58 D C 1.136 177.438 176.300 0.004 0.000 1.050 58 D CA 0.652 54.653 54.000 0.001 0.000 0.856 58 D CB -0.851 39.951 40.800 0.004 0.000 0.922 58 D HN 0.671 nan 8.370 nan 0.000 0.518 59 G N 2.026 110.829 108.800 0.004 0.000 2.233 59 G HA2 -0.397 3.552 3.960 -0.017 0.000 0.270 59 G HA3 -0.397 3.552 3.960 -0.017 0.000 0.270 59 G C 0.754 175.660 174.900 0.009 0.000 1.011 59 G CA 0.648 45.751 45.100 0.005 0.000 0.762 59 G HN 0.597 nan 8.290 nan 0.000 0.511 60 N N 0.044 118.751 118.700 0.013 0.000 2.398 60 N HA 0.326 5.055 4.740 -0.017 0.000 0.188 60 N C 1.697 177.218 175.510 0.018 0.000 1.122 60 N CA 0.805 53.864 53.050 0.016 0.000 0.866 60 N CB -0.279 38.220 38.487 0.021 0.000 0.970 60 N HN 1.556 nan 8.380 nan 0.000 0.462 61 G N -0.602 108.208 108.800 0.016 0.000 2.184 61 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.264 61 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.264 61 G C 0.080 174.992 174.900 0.020 0.000 0.975 61 G CA 0.874 45.983 45.100 0.016 0.000 0.642 61 G HN 0.923 nan 8.290 nan 0.000 0.536 62 T N -1.958 112.614 114.554 0.029 0.000 2.883 62 T HA 0.730 5.070 4.350 -0.017 0.000 0.296 62 T C -0.287 174.448 174.700 0.060 0.000 1.117 62 T CA -0.914 61.211 62.100 0.041 0.000 1.006 62 T CB 2.349 71.247 68.868 0.050 0.000 1.191 62 T HN 0.570 nan 8.240 nan 0.000 0.508 63 I N 3.134 123.753 120.570 0.081 0.000 2.304 63 I HA 0.323 4.482 4.170 -0.017 0.000 0.291 63 I C -0.015 176.257 176.117 0.259 0.000 1.018 63 I CA -0.728 60.653 61.300 0.134 0.000 1.260 63 I CB 0.828 38.905 38.000 0.129 0.000 1.390 63 I HN 0.770 nan 8.210 nan 0.000 0.475 64 D N 5.250 125.774 120.400 0.206 0.000 2.466 64 D HA 0.069 4.698 4.640 -0.017 0.000 0.262 64 D C 0.879 177.233 176.300 0.089 0.000 1.177 64 D CA -0.542 53.586 54.000 0.213 0.000 1.035 64 D CB 0.755 41.615 40.800 0.100 0.000 1.105 64 D HN 0.455 nan 8.370 nan 0.000 0.551 65 F N 0.240 119.905 119.950 -0.475 0.000 2.095 65 F HA -0.038 4.478 4.527 -0.019 0.000 0.298 65 F C -0.920 174.754 175.800 -0.209 0.000 1.104 65 F CA 0.918 58.478 58.000 -0.732 0.000 1.232 65 F CB -0.778 37.714 39.000 -0.847 0.000 0.987 65 F HN 0.256 nan 8.300 nan 0.000 0.475 66 P HA -0.207 nan 4.420 nan 0.000 0.216 66 P C 1.046 178.203 177.300 -0.239 0.000 1.153 66 P CA 2.142 65.067 63.100 -0.291 0.000 0.858 66 P CB -0.077 31.547 31.700 -0.127 0.000 0.789 67 E N -1.874 118.256 120.200 -0.116 0.000 2.072 67 E HA -0.179 4.161 4.350 -0.017 0.000 0.191 67 E C 1.833 178.391 176.600 -0.070 0.000 0.985 67 E CA 0.794 57.154 56.400 -0.067 0.000 0.801 67 E CB -0.617 29.086 29.700 0.005 0.000 0.750 67 E HN 0.211 nan 8.360 nan 0.000 0.452 68 F N 1.271 121.117 119.950 -0.173 0.000 2.102 68 F HA -0.198 4.318 4.527 -0.018 0.000 0.298 68 F C 2.090 177.698 175.800 -0.320 0.000 1.105 68 F CA 0.958 58.874 58.000 -0.141 0.000 1.239 68 F CB -0.143 38.935 39.000 0.130 0.000 0.991 68 F HN -0.010 nan 8.300 nan 0.000 0.474 69 L N 0.975 121.955 121.223 -0.405 0.000 2.046 69 L HA -0.232 4.097 4.340 -0.017 0.000 0.208 69 L C 2.077 178.669 176.870 -0.464 0.000 1.077 69 L CA 2.274 56.769 54.840 -0.575 0.000 0.747 69 L CB -1.324 40.288 42.059 -0.745 0.000 0.896 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 N N -1.008 117.488 118.700 -0.340 0.000 2.120 70 N HA -0.242 4.488 4.740 -0.017 0.000 0.188 70 N C 1.827 177.178 175.510 -0.265 0.000 1.024 70 N CA 1.587 54.489 53.050 -0.247 0.000 0.852 70 N CB -0.296 38.086 38.487 -0.176 0.000 1.003 70 N HN 0.362 nan 8.380 nan 0.000 0.424 71 L N -0.032 121.002 121.223 -0.314 0.000 2.017 71 L HA -0.059 4.270 4.340 -0.017 0.000 0.208 71 L C 1.821 178.460 176.870 -0.386 0.000 1.073 71 L CA 1.634 56.285 54.840 -0.315 0.000 0.745 71 L CB -0.456 41.397 42.059 -0.343 0.000 0.894 71 L HN 0.253 nan 8.230 nan 0.000 0.432 72 M N -0.761 118.469 119.600 -0.617 0.000 2.419 72 M HA 0.078 4.548 4.480 -0.017 0.000 0.264 72 M C 2.267 178.280 176.300 -0.478 0.000 1.082 72 M CA 1.266 56.145 55.300 -0.700 0.000 1.119 72 M CB -1.663 30.105 32.600 -1.387 0.000 1.398 72 M HN 0.443 nan 8.290 nan 0.000 0.453 73 A N -0.011 122.582 122.820 -0.379 0.000 2.067 73 A HA -0.031 4.279 4.320 -0.017 0.000 0.217 73 A C 1.507 179.032 177.584 -0.097 0.000 1.156 73 A CA 0.003 51.943 52.037 -0.163 0.000 0.683 73 A CB -0.431 18.490 19.000 -0.131 0.000 0.808 73 A HN 0.441 nan 8.150 nan 0.000 0.455 74 R N 0.939 121.363 120.500 -0.126 0.000 2.486 74 R HA 0.264 4.594 4.340 -0.017 0.000 0.303 74 R C 0.054 176.326 176.300 -0.047 0.000 0.958 74 R CA 0.746 56.797 56.100 -0.082 0.000 1.077 74 R CB 0.007 30.251 30.300 -0.092 0.000 0.921 74 R HN 0.257 nan 8.270 nan 0.000 0.406 75 K N 6.029 126.413 120.400 -0.027 0.000 2.312 75 K HA 0.224 4.534 4.320 -0.017 0.000 0.287 75 K C 0.028 176.623 176.600 -0.007 0.000 1.062 75 K CA -0.140 56.142 56.287 -0.008 0.000 0.934 75 K CB 0.557 33.056 32.500 -0.002 0.000 1.027 75 K HN 0.610 nan 8.250 nan 0.000 0.478 76 M N 1.281 120.882 119.600 0.001 0.000 2.513 76 M HA 0.401 4.870 4.480 -0.017 0.000 0.291 76 M C 0.348 176.653 176.300 0.010 0.000 1.190 76 M CA -0.788 54.514 55.300 0.004 0.000 0.960 76 M CB 1.421 34.027 32.600 0.011 0.000 1.517 76 M HN 0.481 nan 8.290 nan 0.000 0.499 77 K N 0.601 121.007 120.400 0.010 0.000 2.138 77 K HA 0.097 4.407 4.320 -0.017 0.000 0.251 77 K C 0.188 176.800 176.600 0.019 0.000 1.015 77 K CA -0.716 55.578 56.287 0.012 0.000 0.917 77 K CB 0.503 33.009 32.500 0.009 0.000 1.021 77 K HN 0.518 nan 8.250 nan 0.000 0.485 78 D N 1.027 121.439 120.400 0.020 0.000 2.104 78 D HA -0.183 4.447 4.640 -0.017 0.000 0.194 78 D C 1.939 178.259 176.300 0.034 0.000 0.994 78 D CA 2.229 56.246 54.000 0.027 0.000 0.830 78 D CB -0.485 40.329 40.800 0.023 0.000 0.959 78 D HN 0.757 nan 8.370 nan 0.000 0.452 79 T N -0.124 114.445 114.554 0.026 0.000 2.665 79 T HA -0.198 4.142 4.350 -0.017 0.000 0.268 79 T C 1.475 176.193 174.700 0.030 0.000 1.035 79 T CA 1.609 63.724 62.100 0.025 0.000 1.151 79 T CB -0.383 68.494 68.868 0.015 0.000 0.862 79 T HN -0.085 nan 8.240 nan 0.000 0.438 80 D N 0.976 121.392 120.400 0.027 0.000 2.117 80 D HA -0.040 4.590 4.640 -0.017 0.000 0.197 80 D C 2.429 178.757 176.300 0.047 0.000 0.987 80 D CA 1.367 55.385 54.000 0.029 0.000 0.829 80 D CB -0.798 40.014 40.800 0.020 0.000 0.961 80 D HN 0.471 nan 8.370 nan 0.000 0.460 81 S N 0.052 115.783 115.700 0.052 0.000 2.368 81 S HA -0.175 4.285 4.470 -0.017 0.000 0.225 81 S C 1.749 176.414 174.600 0.108 0.000 1.030 81 S CA 1.174 59.418 58.200 0.073 0.000 0.999 81 S CB -0.078 63.159 63.200 0.062 0.000 0.844 81 S HN 0.224 nan 8.310 nan 0.000 0.459 82 E N 0.800 121.061 120.200 0.102 0.000 2.058 82 E HA -0.211 4.128 4.350 -0.017 0.000 0.194 82 E C 2.186 178.858 176.600 0.120 0.000 0.997 82 E CA 1.598 58.083 56.400 0.141 0.000 0.801 82 E CB -0.236 29.525 29.700 0.101 0.000 0.746 82 E HN 0.836 nan 8.360 nan 0.000 0.450 83 E N 1.118 121.357 120.200 0.066 0.000 2.150 83 E HA -0.234 4.105 4.350 -0.017 0.000 0.193 83 E C 2.022 178.668 176.600 0.076 0.000 0.985 83 E CA 1.156 57.579 56.400 0.038 0.000 0.814 83 E CB -0.180 29.531 29.700 0.019 0.000 0.752 83 E HN 0.297 nan 8.360 nan 0.000 0.466 84 E N 1.504 121.767 120.200 0.106 0.000 2.047 84 E HA -0.172 4.168 4.350 -0.017 0.000 0.191 84 E C 2.236 178.969 176.600 0.222 0.000 0.987 84 E CA 0.914 57.395 56.400 0.135 0.000 0.799 84 E CB -0.089 29.683 29.700 0.119 0.000 0.752 84 E HN 0.331 nan 8.360 nan 0.000 0.449 85 L N 0.537 121.932 121.223 0.286 0.000 2.083 85 L HA -0.175 4.155 4.340 -0.017 0.000 0.209 85 L C 2.614 179.824 176.870 0.566 0.000 1.083 85 L CA 1.387 56.524 54.840 0.495 0.000 0.752 85 L CB -0.280 42.080 42.059 0.501 0.000 0.899 85 L HN 0.091 nan 8.230 nan 0.000 0.433 86 K N -0.177 120.391 120.400 0.282 0.000 2.057 86 K HA -0.232 4.078 4.320 -0.017 0.000 0.207 86 K C 2.043 178.708 176.600 0.108 0.000 1.049 86 K CA 1.461 57.745 56.287 -0.005 0.000 0.931 86 K CB -0.122 32.208 32.500 -0.284 0.000 0.714 86 K HN 0.276 nan 8.250 nan 0.000 0.440 87 E N 0.700 120.971 120.200 0.118 0.000 2.077 87 E HA -0.193 4.147 4.350 -0.017 0.000 0.193 87 E C 1.930 178.621 176.600 0.151 0.000 0.989 87 E CA 1.029 57.492 56.400 0.105 0.000 0.800 87 E CB -0.012 29.741 29.700 0.088 0.000 0.746 87 E HN 0.332 nan 8.360 nan 0.000 0.452 88 A N 0.483 123.456 122.820 0.255 0.000 1.898 88 A HA -0.167 4.143 4.320 -0.017 0.000 0.216 88 A C 1.977 179.737 177.584 0.292 0.000 1.181 88 A CA 1.160 53.406 52.037 0.349 0.000 0.620 88 A CB -0.848 18.496 19.000 0.573 0.000 0.819 88 A HN 0.506 nan 8.150 nan 0.000 0.442 89 F N 0.816 120.717 119.950 -0.082 0.000 2.134 89 F HA -0.182 4.328 4.527 -0.028 0.000 0.299 89 F C 2.407 178.116 175.800 -0.152 0.000 1.097 89 F CA 1.892 59.593 58.000 -0.498 0.000 1.264 89 F CB -0.135 38.574 39.000 -0.485 0.000 1.001 89 F HN 0.112 nan 8.300 nan 0.000 0.479 90 R N -0.284 120.259 120.500 0.072 0.000 2.152 90 R HA -0.124 4.206 4.340 -0.017 0.000 0.232 90 R C 2.089 178.339 176.300 -0.083 0.000 1.117 90 R CA 1.420 57.522 56.100 0.002 0.000 0.981 90 R CB -0.728 29.599 30.300 0.045 0.000 0.870 90 R HN 0.279 nan 8.270 nan 0.000 0.451 91 V N 0.330 120.191 119.914 -0.087 0.000 2.358 91 V HA -0.209 3.901 4.120 -0.017 0.000 0.246 91 V C 1.838 177.769 176.094 -0.272 0.000 1.047 91 V CA 1.719 63.909 62.300 -0.185 0.000 1.035 91 V CB -0.461 31.214 31.823 -0.246 0.000 0.658 91 V HN 0.141 nan 8.190 nan 0.000 0.452 92 F N 0.037 119.858 119.950 -0.216 0.000 2.234 92 F HA 0.015 4.543 4.527 0.002 0.000 0.296 92 F C 1.423 177.049 175.800 -0.290 0.000 1.089 92 F CA 1.059 58.920 58.000 -0.232 0.000 1.343 92 F CB -0.162 38.681 39.000 -0.262 0.000 1.040 92 F HN 0.131 nan 8.300 nan 0.000 0.498 93 D N 0.945 121.173 120.400 -0.287 0.000 2.545 93 D HA 0.004 4.634 4.640 -0.017 0.000 0.227 93 D C 1.280 177.521 176.300 -0.099 0.000 1.150 93 D CA 0.158 53.997 54.000 -0.269 0.000 1.046 93 D CB 0.129 40.669 40.800 -0.433 0.000 1.098 93 D HN -0.126 nan 8.370 nan 0.000 0.502 94 K N 1.639 122.016 120.400 -0.038 0.000 2.034 94 K HA -0.184 4.126 4.320 -0.017 0.000 0.214 94 K C 1.257 177.858 176.600 0.002 0.000 1.051 94 K CA 1.614 57.898 56.287 -0.005 0.000 0.931 94 K CB -0.326 32.197 32.500 0.038 0.000 0.715 94 K HN 0.551 nan 8.250 nan 0.000 0.446 95 D N -1.084 119.324 120.400 0.014 0.000 2.355 95 D HA 0.012 4.642 4.640 -0.017 0.000 0.218 95 D C 1.006 177.324 176.300 0.031 0.000 1.004 95 D CA 0.861 54.875 54.000 0.024 0.000 0.880 95 D CB -0.280 40.540 40.800 0.034 0.000 0.911 95 D HN 0.287 nan 8.370 nan 0.000 0.528 96 G N 1.797 110.613 108.800 0.026 0.000 2.179 96 G HA2 -0.382 3.568 3.960 -0.017 0.000 0.257 96 G HA3 -0.382 3.568 3.960 -0.017 0.000 0.257 96 G C 0.720 175.657 174.900 0.063 0.000 1.010 96 G CA 0.536 45.658 45.100 0.038 0.000 0.736 96 G HN 0.603 nan 8.290 nan 0.000 0.513 97 N N 0.317 119.076 118.700 0.098 0.000 2.449 97 N HA 0.318 5.047 4.740 -0.017 0.000 0.191 97 N C 1.649 177.233 175.510 0.124 0.000 1.161 97 N CA 0.864 54.001 53.050 0.145 0.000 0.863 97 N CB -0.295 38.317 38.487 0.207 0.000 0.980 97 N HN 1.642 nan 8.380 nan 0.000 0.458 98 G N -1.105 107.726 108.800 0.053 0.000 2.157 98 G HA2 -0.226 3.724 3.960 -0.017 0.000 0.248 98 G HA3 -0.226 3.724 3.960 -0.017 0.000 0.248 98 G C -0.436 174.263 174.900 -0.335 0.000 0.979 98 G CA 0.211 45.218 45.100 -0.155 0.000 0.650 98 G HN 0.358 nan 8.290 nan 0.000 0.529 99 F N -0.315 119.802 119.950 0.280 0.000 2.581 99 F HA 0.631 5.140 4.527 -0.030 0.000 0.311 99 F C 0.299 176.147 175.800 0.081 0.000 1.113 99 F CA -1.183 56.966 58.000 0.248 0.000 0.935 99 F CB 1.541 40.627 39.000 0.144 0.000 1.232 99 F HN -0.061 nan 8.300 nan 0.000 0.445 100 I N 2.731 123.428 120.570 0.213 0.000 2.325 100 I HA 0.309 4.469 4.170 -0.017 0.000 0.291 100 I C 0.222 176.405 176.117 0.111 0.000 1.019 100 I CA -0.224 61.097 61.300 0.034 0.000 1.302 100 I CB 1.225 39.177 38.000 -0.079 0.000 1.401 100 I HN 0.685 nan 8.210 nan 0.000 0.485 101 S N 4.734 120.484 115.700 0.084 0.000 2.713 101 S HA 0.569 5.029 4.470 -0.017 0.000 0.283 101 S C 1.047 175.684 174.600 0.061 0.000 1.161 101 S CA -0.255 57.987 58.200 0.070 0.000 0.999 101 S CB 1.837 65.070 63.200 0.054 0.000 1.039 101 S HN 0.674 nan 8.310 nan 0.000 0.548 102 A N 1.062 123.911 122.820 0.049 0.000 1.933 102 A HA 0.154 4.464 4.320 -0.017 0.000 0.218 102 A C 2.333 179.950 177.584 0.056 0.000 1.175 102 A CA 1.818 53.883 52.037 0.047 0.000 0.628 102 A CB -1.681 17.339 19.000 0.033 0.000 0.814 102 A HN 1.328 nan 8.150 nan 0.000 0.444 103 A N -0.168 122.682 122.820 0.049 0.000 1.877 103 A HA -0.182 4.128 4.320 -0.017 0.000 0.216 103 A C 1.938 179.574 177.584 0.087 0.000 1.186 103 A CA 1.705 53.772 52.037 0.050 0.000 0.620 103 A CB -0.522 18.493 19.000 0.024 0.000 0.822 103 A HN 0.637 nan 8.150 nan 0.000 0.443 104 E N -0.834 119.419 120.200 0.088 0.000 2.072 104 E HA -0.157 4.183 4.350 -0.017 0.000 0.191 104 E C 1.970 178.669 176.600 0.165 0.000 0.985 104 E CA 1.121 57.595 56.400 0.123 0.000 0.801 104 E CB -0.248 29.501 29.700 0.082 0.000 0.750 104 E HN 0.476 nan 8.360 nan 0.000 0.452 105 L N 1.424 122.734 121.223 0.145 0.000 2.017 105 L HA -0.176 4.154 4.340 -0.017 0.000 0.208 105 L C 2.366 179.332 176.870 0.160 0.000 1.073 105 L CA 1.822 56.768 54.840 0.176 0.000 0.745 105 L CB -0.353 41.763 42.059 0.096 0.000 0.894 105 L HN -0.086 nan 8.230 nan 0.000 0.432 106 R N -1.910 118.662 120.500 0.120 0.000 2.081 106 R HA -0.246 4.084 4.340 -0.017 0.000 0.235 106 R C 2.488 178.858 176.300 0.117 0.000 1.131 106 R CA 1.581 57.741 56.100 0.101 0.000 0.960 106 R CB -0.405 29.943 30.300 0.080 0.000 0.856 106 R HN 0.622 nan 8.270 nan 0.000 0.436 107 H N -0.064 119.029 119.070 0.038 0.000 2.321 107 H HA -0.079 4.466 4.556 -0.018 0.000 0.300 107 H C 1.788 177.120 175.328 0.008 0.000 1.087 107 H CA 2.205 58.263 56.048 0.016 0.000 1.319 107 H CB -0.338 29.428 29.762 0.006 0.000 1.379 107 H HN 0.036 nan 8.280 nan 0.000 0.501 108 V N 0.735 120.566 119.914 -0.139 0.000 2.261 108 V HA -0.320 3.790 4.120 -0.017 0.000 0.246 108 V C 2.719 178.734 176.094 -0.131 0.000 1.047 108 V CA 2.242 64.403 62.300 -0.231 0.000 1.015 108 V CB -0.671 31.062 31.823 -0.150 0.000 0.642 108 V HN 0.453 nan 8.190 nan 0.000 0.446 109 M N -0.330 119.289 119.600 0.032 0.000 2.080 109 M HA -0.203 4.266 4.480 -0.017 0.000 0.260 109 M C 2.294 178.582 176.300 -0.019 0.000 1.068 109 M CA 2.330 57.660 55.300 0.050 0.000 1.109 109 M CB -0.850 31.811 32.600 0.102 0.000 1.342 109 M HN 0.383 nan 8.290 nan 0.000 0.405 110 T N 0.207 114.745 114.554 -0.026 0.000 2.777 110 T HA -0.101 4.239 4.350 -0.017 0.000 0.266 110 T C 1.525 176.179 174.700 -0.077 0.000 1.040 110 T CA 1.436 63.518 62.100 -0.031 0.000 1.141 110 T CB -0.376 68.497 68.868 0.007 0.000 0.868 110 T HN 0.306 nan 8.240 nan 0.000 0.444 111 N N 0.997 119.605 118.700 -0.152 0.000 2.223 111 N HA 0.048 4.778 4.740 -0.017 0.000 0.185 111 N C 1.663 177.077 175.510 -0.162 0.000 1.016 111 N CA 0.698 53.639 53.050 -0.181 0.000 0.863 111 N CB -0.433 37.858 38.487 -0.327 0.000 0.983 111 N HN 0.337 nan 8.380 nan 0.000 0.429 112 L N -1.691 119.432 121.223 -0.167 0.000 2.217 112 L HA 0.055 4.384 4.340 -0.017 0.000 0.211 112 L C 1.393 178.170 176.870 -0.155 0.000 1.107 112 L CA 1.037 55.766 54.840 -0.184 0.000 0.783 112 L CB -0.150 41.804 42.059 -0.176 0.000 0.919 112 L HN 0.381 nan 8.230 nan 0.000 0.442 113 G N -1.534 107.204 108.800 -0.104 0.000 2.273 113 G HA2 -0.134 3.816 3.960 -0.017 0.000 0.162 113 G HA3 -0.134 3.816 3.960 -0.017 0.000 0.162 113 G C 0.030 174.900 174.900 -0.049 0.000 1.006 113 G CA -0.631 44.421 45.100 -0.080 0.000 0.704 113 G HN 0.131 nan 8.290 nan 0.000 0.487 114 E N 0.880 121.057 120.200 -0.037 0.000 2.343 114 E HA 0.405 4.745 4.350 -0.017 0.000 0.269 114 E C -0.034 176.562 176.600 -0.006 0.000 1.047 114 E CA -0.076 56.317 56.400 -0.012 0.000 0.874 114 E CB 1.115 30.821 29.700 0.009 0.000 1.033 114 E HN 0.318 nan 8.360 nan 0.000 0.409 115 K N 1.926 122.326 120.400 -0.001 0.000 2.234 115 K HA 0.449 4.759 4.320 -0.017 0.000 0.277 115 K C -0.699 175.906 176.600 0.009 0.000 1.038 115 K CA -0.589 55.699 56.287 0.003 0.000 0.888 115 K CB 0.878 33.378 32.500 0.000 0.000 1.091 115 K HN 0.126 nan 8.250 nan 0.000 0.467 116 L N 2.408 123.639 121.223 0.014 0.000 2.505 116 L HA 0.286 4.616 4.340 -0.017 0.000 0.266 116 L C -0.453 176.428 176.870 0.019 0.000 0.954 116 L CA -0.182 54.669 54.840 0.019 0.000 0.852 116 L CB 2.158 44.233 42.059 0.028 0.000 1.282 116 L HN 0.776 nan 8.230 nan 0.000 0.403 117 T N -0.803 113.760 114.554 0.016 0.000 2.881 117 T HA 0.337 4.676 4.350 -0.017 0.000 0.278 117 T C 0.595 175.306 174.700 0.017 0.000 0.982 117 T CA -0.465 61.644 62.100 0.015 0.000 0.989 117 T CB 0.944 69.818 68.868 0.010 0.000 1.058 117 T HN 0.554 nan 8.240 nan 0.000 0.529 118 D N 0.233 120.643 120.400 0.016 0.000 2.097 118 D HA -0.091 4.538 4.640 -0.017 0.000 0.195 118 D C 2.077 178.385 176.300 0.014 0.000 0.989 118 D CA 1.095 55.105 54.000 0.016 0.000 0.827 118 D CB -0.110 40.697 40.800 0.013 0.000 0.966 118 D HN 0.595 nan 8.370 nan 0.000 0.456 119 E N 0.836 121.042 120.200 0.011 0.000 2.118 119 E HA -0.158 4.182 4.350 -0.017 0.000 0.195 119 E C 2.024 178.629 176.600 0.009 0.000 0.992 119 E CA 0.615 57.020 56.400 0.008 0.000 0.804 119 E CB -0.115 29.589 29.700 0.006 0.000 0.741 119 E HN 0.505 nan 8.360 nan 0.000 0.458 120 E N 0.182 120.388 120.200 0.010 0.000 2.051 120 E HA -0.131 4.209 4.350 -0.017 0.000 0.192 120 E C 2.162 178.770 176.600 0.013 0.000 0.991 120 E CA 0.981 57.387 56.400 0.010 0.000 0.799 120 E CB -0.074 29.633 29.700 0.011 0.000 0.748 120 E HN 0.030 nan 8.360 nan 0.000 0.449 121 V N 1.646 121.571 119.914 0.018 0.000 2.427 121 V HA -0.222 3.888 4.120 -0.017 0.000 0.248 121 V C 1.350 177.456 176.094 0.020 0.000 1.051 121 V CA 2.011 64.325 62.300 0.023 0.000 1.048 121 V CB -0.240 31.603 31.823 0.034 0.000 0.666 121 V HN 0.187 nan 8.190 nan 0.000 0.456 122 D N -0.263 120.147 120.400 0.017 0.000 2.104 122 D HA -0.184 4.446 4.640 -0.017 0.000 0.194 122 D C 2.159 178.466 176.300 0.011 0.000 0.994 122 D CA 1.599 55.607 54.000 0.014 0.000 0.830 122 D CB -0.144 40.662 40.800 0.010 0.000 0.959 122 D HN 0.498 nan 8.370 nan 0.000 0.452 123 E N -0.045 120.160 120.200 0.009 0.000 2.051 123 E HA -0.109 4.231 4.350 -0.017 0.000 0.192 123 E C 2.187 178.790 176.600 0.005 0.000 0.991 123 E CA 0.890 57.294 56.400 0.005 0.000 0.799 123 E CB -0.120 29.582 29.700 0.003 0.000 0.748 123 E HN 0.259 nan 8.360 nan 0.000 0.449 124 M N -0.306 119.297 119.600 0.006 0.000 2.080 124 M HA -0.199 4.271 4.480 -0.017 0.000 0.260 124 M C 1.924 178.230 176.300 0.010 0.000 1.068 124 M CA 1.178 56.479 55.300 0.003 0.000 1.109 124 M CB -0.360 32.241 32.600 0.002 0.000 1.342 124 M HN 0.170 nan 8.290 nan 0.000 0.405 125 I N 0.102 120.683 120.570 0.018 0.000 2.179 125 I HA -0.253 3.906 4.170 -0.017 0.000 0.242 125 I C 2.457 178.589 176.117 0.025 0.000 1.088 125 I CA 1.631 62.949 61.300 0.029 0.000 1.357 125 I CB -1.231 36.789 38.000 0.033 0.000 1.051 125 I HN 0.347 nan 8.210 nan 0.000 0.409 126 R N 0.682 121.192 120.500 0.017 0.000 2.094 126 R HA -0.207 4.123 4.340 -0.017 0.000 0.239 126 R C 2.179 178.485 176.300 0.011 0.000 1.137 126 R CA 1.700 57.808 56.100 0.013 0.000 0.943 126 R CB -0.364 29.941 30.300 0.008 0.000 0.850 126 R HN 0.479 nan 8.270 nan 0.000 0.433 127 E N 0.026 120.230 120.200 0.007 0.000 2.118 127 E HA -0.188 4.152 4.350 -0.017 0.000 0.195 127 E C 1.883 178.485 176.600 0.004 0.000 0.992 127 E CA 1.263 57.664 56.400 0.001 0.000 0.804 127 E CB -0.069 29.628 29.700 -0.005 0.000 0.741 127 E HN 0.389 nan 8.360 nan 0.000 0.458 128 A N 1.213 124.040 122.820 0.011 0.000 2.072 128 A HA -0.086 4.224 4.320 -0.017 0.000 0.216 128 A C 0.958 178.565 177.584 0.039 0.000 1.156 128 A CA 0.327 52.376 52.037 0.019 0.000 0.701 128 A CB 0.065 19.082 19.000 0.029 0.000 0.816 128 A HN 0.064 nan 8.150 nan 0.000 0.458 129 D N 0.132 120.557 120.400 0.040 0.000 2.367 129 D HA 0.277 4.907 4.640 -0.017 0.000 0.255 129 D C 0.963 177.284 176.300 0.035 0.000 1.300 129 D CA 0.112 54.141 54.000 0.049 0.000 0.959 129 D CB 0.664 41.488 40.800 0.040 0.000 1.064 129 D HN -0.023 nan 8.370 nan 0.000 0.509 130 V N 3.065 123.003 119.914 0.040 0.000 2.446 130 V HA -0.130 3.980 4.120 -0.017 0.000 0.244 130 V C 1.793 177.905 176.094 0.030 0.000 1.039 130 V CA 1.670 63.987 62.300 0.028 0.000 1.045 130 V CB -0.400 31.437 31.823 0.024 0.000 0.681 130 V HN 0.635 nan 8.190 nan 0.000 0.459 131 D N 0.387 120.813 120.400 0.043 0.000 2.349 131 D HA 0.133 4.763 4.640 -0.017 0.000 0.224 131 D C 1.576 177.892 176.300 0.026 0.000 1.029 131 D CA 0.879 54.902 54.000 0.039 0.000 0.879 131 D CB -0.185 40.651 40.800 0.060 0.000 0.906 131 D HN 0.458 nan 8.370 nan 0.000 0.528 132 G N 1.514 110.327 108.800 0.021 0.000 2.143 132 G HA2 -0.300 3.649 3.960 -0.017 0.000 0.248 132 G HA3 -0.300 3.649 3.960 -0.017 0.000 0.248 132 G C 0.491 175.387 174.900 -0.007 0.000 0.991 132 G CA 0.485 45.590 45.100 0.008 0.000 0.689 132 G HN 0.556 nan 8.290 nan 0.000 0.522 133 D N -0.442 119.949 120.400 -0.014 0.000 2.339 133 D HA 0.361 4.991 4.640 -0.017 0.000 0.217 133 D C 1.826 178.083 176.300 -0.072 0.000 1.050 133 D CA 0.559 54.522 54.000 -0.060 0.000 0.856 133 D CB -0.558 40.174 40.800 -0.114 0.000 0.922 133 D HN 1.541 nan 8.370 nan 0.000 0.518 134 G N -0.365 108.416 108.800 -0.030 0.000 2.179 134 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.260 134 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.260 134 G C 0.111 175.007 174.900 -0.007 0.000 0.977 134 G CA 0.435 45.523 45.100 -0.021 0.000 0.641 134 G HN 0.523 nan 8.290 nan 0.000 0.533 135 Q N -1.596 118.206 119.800 0.004 0.000 2.605 135 Q HA 0.677 5.007 4.340 -0.017 0.000 0.296 135 Q C -0.998 175.109 176.000 0.177 0.000 1.056 135 Q CA -1.001 54.845 55.803 0.072 0.000 0.778 135 Q CB 2.801 31.558 28.738 0.031 0.000 1.497 135 Q HN 0.211 nan 8.270 nan 0.000 0.443 136 V N 2.841 122.912 119.914 0.263 0.000 2.334 136 V HA 0.236 4.346 4.120 -0.017 0.000 0.281 136 V C -0.341 176.041 176.094 0.481 0.000 1.016 136 V CA -0.758 61.729 62.300 0.312 0.000 0.832 136 V CB 0.804 32.775 31.823 0.246 0.000 0.999 136 V HN 0.745 nan 8.190 nan 0.000 0.439 137 N N 3.640 122.593 118.700 0.422 0.000 2.405 137 N HA 0.109 4.839 4.740 -0.017 0.000 0.269 137 N C 0.970 176.541 175.510 0.103 0.000 1.249 137 N CA -0.538 52.665 53.050 0.254 0.000 0.974 137 N CB 0.397 38.955 38.487 0.118 0.000 1.204 137 N HN 0.437 nan 8.380 nan 0.000 0.565 138 Y N -0.098 119.879 120.300 -0.538 0.000 2.053 138 Y HA -0.199 4.358 4.550 0.011 0.000 0.277 138 Y C 1.861 177.696 175.900 -0.109 0.000 1.159 138 Y CA 2.149 59.816 58.100 -0.720 0.000 1.125 138 Y CB -0.257 37.703 38.460 -0.833 0.000 0.969 138 Y HN 0.559 nan 8.280 nan 0.000 0.492 139 E N 0.422 120.409 120.200 -0.355 0.000 2.153 139 E HA -0.195 4.145 4.350 -0.017 0.000 0.194 139 E C 2.082 178.578 176.600 -0.172 0.000 0.988 139 E CA 1.509 57.708 56.400 -0.335 0.000 0.811 139 E CB -0.235 29.383 29.700 -0.138 0.000 0.746 139 E HN 0.711 nan 8.360 nan 0.000 0.466 140 E N -0.150 120.027 120.200 -0.037 0.000 2.106 140 E HA -0.155 4.185 4.350 -0.017 0.000 0.192 140 E C 1.884 178.516 176.600 0.053 0.000 0.984 140 E CA 0.692 57.109 56.400 0.029 0.000 0.806 140 E CB -0.251 29.511 29.700 0.103 0.000 0.750 140 E HN 0.214 nan 8.360 nan 0.000 0.458 141 F N 1.089 121.009 119.950 -0.050 0.000 2.134 141 F HA -0.206 4.310 4.527 -0.018 0.000 0.299 141 F C 2.060 177.797 175.800 -0.105 0.000 1.097 141 F CA 0.953 58.952 58.000 -0.002 0.000 1.264 141 F CB -0.095 39.059 39.000 0.257 0.000 1.001 141 F HN -0.213 nan 8.300 nan 0.000 0.479 142 V N 0.858 120.631 119.914 -0.236 0.000 2.332 142 V HA -0.338 3.772 4.120 -0.017 0.000 0.248 142 V C 2.378 178.315 176.094 -0.262 0.000 1.055 142 V CA 2.295 64.395 62.300 -0.334 0.000 1.038 142 V CB -0.860 30.740 31.823 -0.371 0.000 0.651 142 V HN 0.441 nan 8.190 nan 0.000 0.450 143 Q N -0.601 119.086 119.800 -0.189 0.000 2.096 143 Q HA -0.175 4.155 4.340 -0.017 0.000 0.204 143 Q C 2.353 178.264 176.000 -0.148 0.000 0.982 143 Q CA 1.889 57.611 55.803 -0.135 0.000 0.850 143 Q CB -0.286 28.399 28.738 -0.087 0.000 0.901 143 Q HN 0.586 nan 8.270 nan 0.000 0.422 144 V N 0.655 120.460 119.914 -0.181 0.000 2.427 144 V HA -0.240 3.870 4.120 -0.017 0.000 0.248 144 V C 2.226 178.180 176.094 -0.233 0.000 1.051 144 V CA 1.251 63.441 62.300 -0.182 0.000 1.048 144 V CB -0.393 31.323 31.823 -0.178 0.000 0.666 144 V HN 0.395 nan 8.190 nan 0.000 0.456 145 M N -1.014 118.368 119.600 -0.363 0.000 2.229 145 M HA -0.030 4.440 4.480 -0.017 0.000 0.264 145 M C 1.924 178.115 176.300 -0.181 0.000 1.063 145 M CA 1.534 56.637 55.300 -0.329 0.000 1.114 145 M CB -0.726 31.574 32.600 -0.499 0.000 1.387 145 M HN 0.305 nan 8.290 nan 0.000 0.420 146 M N -0.581 118.923 119.600 -0.160 0.000 2.509 146 M HA 0.204 4.673 4.480 -0.017 0.000 0.250 146 M C 0.639 176.891 176.300 -0.081 0.000 1.132 146 M CA -0.012 55.229 55.300 -0.098 0.000 1.080 146 M CB -1.160 31.389 32.600 -0.085 0.000 1.408 146 M HN 0.050 nan 8.290 nan 0.000 0.484 147 A N 2.665 125.429 122.820 -0.093 0.000 2.496 147 A HA 0.239 4.549 4.320 -0.017 0.000 0.278 147 A C 0.834 178.380 177.584 -0.063 0.000 1.137 147 A CA 0.261 52.255 52.037 -0.072 0.000 0.805 147 A CB -0.186 18.770 19.000 -0.074 0.000 1.077 147 A HN 0.414 nan 8.150 nan 0.000 0.513 148 K N 0.000 120.370 120.400 -0.050 0.000 2.780 148 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 148 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 148 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543