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 1o1o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKLLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 H N 1.551 120.594 119.070 -0.046 0.000 3.042 2 H HA 0.729 5.291 4.556 0.011 0.000 0.345 2 H C -2.029 173.271 175.328 -0.048 0.000 1.052 2 H CA -0.311 55.711 56.048 -0.045 0.000 1.311 2 H CB 2.228 31.969 29.762 -0.035 0.000 1.810 2 H HN 0.605 nan 8.280 nan 0.000 0.505 3 L N 2.256 123.314 121.223 -0.276 0.000 2.303 3 L HA 0.378 4.725 4.340 0.011 0.000 0.266 3 L C 0.953 177.727 176.870 -0.159 0.000 1.011 3 L CA -1.082 53.662 54.840 -0.159 0.000 0.818 3 L CB 2.024 43.979 42.059 -0.173 0.000 1.326 3 L HN 0.634 nan 8.230 nan 0.000 0.435 4 T N -2.721 111.796 114.554 -0.060 0.000 2.860 4 T HA 0.185 4.541 4.350 0.011 0.000 0.299 4 T C -1.936 172.719 174.700 -0.075 0.000 1.045 4 T CA -1.312 60.764 62.100 -0.038 0.000 1.071 4 T CB 1.037 69.897 68.868 -0.012 0.000 0.985 4 T HN 0.346 nan 8.240 nan 0.000 0.537 5 P HA -0.108 nan 4.420 nan 0.000 0.216 5 P C 1.222 178.490 177.300 -0.052 0.000 1.150 5 P CA 1.234 64.300 63.100 -0.057 0.000 0.843 5 P CB 0.025 31.705 31.700 -0.033 0.000 0.787 6 E N -0.234 119.942 120.200 -0.040 0.000 2.077 6 E HA -0.182 4.174 4.350 0.011 0.000 0.193 6 E C 1.964 178.534 176.600 -0.050 0.000 0.989 6 E CA 1.197 57.574 56.400 -0.037 0.000 0.800 6 E CB -0.686 28.998 29.700 -0.027 0.000 0.746 6 E HN 0.427 nan 8.360 nan 0.000 0.452 7 E N 0.631 120.794 120.200 -0.062 0.000 2.072 7 E HA -0.146 4.211 4.350 0.011 0.000 0.191 7 E C 1.977 178.509 176.600 -0.113 0.000 0.985 7 E CA 0.794 57.144 56.400 -0.082 0.000 0.801 7 E CB -0.019 29.631 29.700 -0.083 0.000 0.750 7 E HN 0.078 nan 8.360 nan 0.000 0.452 8 K N 0.492 120.821 120.400 -0.118 0.000 2.097 8 K HA -0.090 4.237 4.320 0.011 0.000 0.205 8 K C 2.377 178.918 176.600 -0.098 0.000 1.050 8 K CA 1.026 57.232 56.287 -0.134 0.000 0.938 8 K CB -0.053 32.363 32.500 -0.141 0.000 0.718 8 K HN -0.050 nan 8.250 nan 0.000 0.442 9 S N 0.040 115.699 115.700 -0.068 0.000 2.402 9 S HA -0.088 4.389 4.470 0.011 0.000 0.229 9 S C 1.883 176.471 174.600 -0.021 0.000 1.021 9 S CA 1.123 59.299 58.200 -0.039 0.000 0.974 9 S CB -0.140 63.042 63.200 -0.030 0.000 0.800 9 S HN 0.426 nan 8.310 nan 0.000 0.484 10 A N 0.628 123.430 122.820 -0.029 0.000 1.933 10 A HA 0.005 4.331 4.320 0.011 0.000 0.218 10 A C 2.300 179.908 177.584 0.040 0.000 1.175 10 A CA 1.711 53.750 52.037 0.002 0.000 0.628 10 A CB -0.887 18.105 19.000 -0.014 0.000 0.814 10 A HN 0.440 nan 8.150 nan 0.000 0.444 11 V N 0.380 120.248 119.914 -0.076 0.000 2.323 11 V HA -0.200 3.926 4.120 0.011 0.000 0.244 11 V C 3.020 179.147 176.094 0.056 0.000 1.041 11 V CA 2.428 64.614 62.300 -0.190 0.000 1.025 11 V CB -1.156 30.397 31.823 -0.450 0.000 0.656 11 V HN 0.828 nan 8.190 nan 0.000 0.451 12 T N -1.291 113.273 114.554 0.017 0.000 2.904 12 T HA -0.046 4.310 4.350 0.011 0.000 0.267 12 T C 1.903 176.690 174.700 0.145 0.000 1.059 12 T CA 1.289 63.442 62.100 0.089 0.000 1.137 12 T CB -0.360 68.517 68.868 0.015 0.000 0.879 12 T HN 0.421 nan 8.240 nan 0.000 0.467 13 A N 1.681 124.558 122.820 0.096 0.000 1.858 13 A HA 0.144 4.471 4.320 0.011 0.000 0.216 13 A C 2.315 179.953 177.584 0.089 0.000 1.190 13 A CA 1.499 53.583 52.037 0.077 0.000 0.617 13 A CB -1.040 17.983 19.000 0.039 0.000 0.827 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 L N -1.269 120.022 121.223 0.112 0.000 2.083 14 L HA -0.134 4.213 4.340 0.011 0.000 0.209 14 L C 2.284 179.221 176.870 0.111 0.000 1.083 14 L CA 1.653 56.492 54.840 -0.001 0.000 0.752 14 L CB -0.393 41.688 42.059 0.035 0.000 0.899 14 L HN 0.699 nan 8.230 nan 0.000 0.433 15 W N 0.111 121.491 121.300 0.133 0.000 2.425 15 W HA -0.101 4.565 4.660 0.010 0.000 0.277 15 W C 1.897 178.490 176.519 0.124 0.000 1.231 15 W CA 1.051 58.503 57.345 0.179 0.000 1.248 15 W CB -0.251 29.337 29.460 0.212 0.000 1.117 15 W HN 0.377 nan 8.180 nan 0.000 0.568 16 G N 0.829 109.734 108.800 0.176 0.000 2.479 16 G HA2 -0.285 3.681 3.960 0.011 0.000 0.220 16 G HA3 -0.285 3.681 3.960 0.011 0.000 0.220 16 G C 1.373 176.282 174.900 0.015 0.000 1.115 16 G CA 0.740 45.887 45.100 0.079 0.000 0.757 16 G HN 0.291 nan 8.290 nan 0.000 0.560 17 K N -0.430 119.982 120.400 0.021 0.000 2.358 17 K HA 0.277 4.603 4.320 0.011 0.000 0.197 17 K C -0.010 176.661 176.600 0.119 0.000 1.025 17 K CA -0.294 56.050 56.287 0.095 0.000 1.104 17 K CB 1.345 33.955 32.500 0.184 0.000 0.855 17 K HN 0.095 nan 8.250 nan 0.000 0.531 18 V N 2.930 122.792 119.914 -0.087 0.000 2.488 18 V HA 0.032 4.159 4.120 0.011 0.000 0.277 18 V C -0.121 175.794 176.094 -0.300 0.000 1.046 18 V CA -0.810 61.344 62.300 -0.243 0.000 0.986 18 V CB 0.805 32.163 31.823 -0.774 0.000 0.989 18 V HN 0.243 nan 8.190 nan 0.000 0.475 19 N N 4.948 123.510 118.700 -0.230 0.000 2.415 19 N HA 0.116 4.862 4.740 0.011 0.000 0.246 19 N C 0.682 176.065 175.510 -0.213 0.000 1.078 19 N CA -0.001 52.935 53.050 -0.189 0.000 0.942 19 N CB 1.456 39.858 38.487 -0.143 0.000 1.140 19 N HN 0.335 nan 8.380 nan 0.000 0.501 20 V N 2.927 122.736 119.914 -0.176 0.000 2.392 20 V HA -0.250 3.876 4.120 0.011 0.000 0.249 20 V C 1.403 177.458 176.094 -0.065 0.000 1.059 20 V CA 1.807 64.048 62.300 -0.099 0.000 1.051 20 V CB -0.436 31.411 31.823 0.040 0.000 0.658 20 V HN 0.674 nan 8.190 nan 0.000 0.455 21 D N -0.006 120.357 120.400 -0.062 0.000 2.087 21 D HA -0.223 4.424 4.640 0.011 0.000 0.192 21 D C 2.136 178.387 176.300 -0.082 0.000 0.993 21 D CA 1.943 55.911 54.000 -0.052 0.000 0.828 21 D CB -0.266 40.507 40.800 -0.044 0.000 0.968 21 D HN 0.763 nan 8.370 nan 0.000 0.448 22 E N 0.833 120.961 120.200 -0.121 0.000 2.047 22 E HA -0.119 4.238 4.350 0.011 0.000 0.191 22 E C 2.048 178.540 176.600 -0.181 0.000 0.987 22 E CA 1.091 57.401 56.400 -0.151 0.000 0.799 22 E CB -0.445 29.142 29.700 -0.189 0.000 0.752 22 E HN 0.031 nan 8.360 nan 0.000 0.449 23 V N 1.029 120.808 119.914 -0.226 0.000 2.358 23 V HA -0.117 4.010 4.120 0.011 0.000 0.246 23 V C 2.417 178.432 176.094 -0.131 0.000 1.047 23 V CA 1.869 64.035 62.300 -0.223 0.000 1.035 23 V CB -0.915 30.749 31.823 -0.264 0.000 0.658 23 V HN 0.587 nan 8.190 nan 0.000 0.452 24 G N 0.026 108.772 108.800 -0.090 0.000 2.418 24 G HA2 -0.154 3.812 3.960 0.011 0.000 0.217 24 G HA3 -0.154 3.812 3.960 0.011 0.000 0.217 24 G C 1.625 176.490 174.900 -0.057 0.000 1.158 24 G CA 0.930 45.999 45.100 -0.052 0.000 0.771 24 G HN 0.575 nan 8.290 nan 0.000 0.545 25 G N 0.621 109.384 108.800 -0.062 0.000 2.418 25 G HA2 -0.164 3.803 3.960 0.011 0.000 0.217 25 G HA3 -0.164 3.803 3.960 0.011 0.000 0.217 25 G C 1.567 176.431 174.900 -0.060 0.000 1.158 25 G CA 1.275 46.343 45.100 -0.053 0.000 0.771 25 G HN 0.555 nan 8.290 nan 0.000 0.545 26 E N 0.643 120.796 120.200 -0.079 0.000 2.072 26 E HA 0.072 4.428 4.350 0.011 0.000 0.191 26 E C 2.631 179.189 176.600 -0.070 0.000 0.985 26 E CA 1.343 57.697 56.400 -0.076 0.000 0.801 26 E CB -0.369 29.277 29.700 -0.089 0.000 0.750 26 E HN 0.291 nan 8.360 nan 0.000 0.452 27 A N 0.705 123.482 122.820 -0.072 0.000 1.873 27 A HA -0.116 4.211 4.320 0.011 0.000 0.215 27 A C 2.180 179.739 177.584 -0.041 0.000 1.186 27 A CA 1.408 53.409 52.037 -0.060 0.000 0.616 27 A CB -0.780 18.176 19.000 -0.072 0.000 0.823 27 A HN 0.406 nan 8.150 nan 0.000 0.442 28 L N 0.129 121.328 121.223 -0.041 0.000 2.056 28 L HA 0.011 4.357 4.340 0.011 0.000 0.207 28 L C 2.383 179.220 176.870 -0.056 0.000 1.078 28 L CA 2.287 57.105 54.840 -0.036 0.000 0.749 28 L CB -1.073 40.964 42.059 -0.037 0.000 0.901 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 G N -0.846 107.920 108.800 -0.057 0.000 2.418 29 G HA2 -0.249 3.718 3.960 0.011 0.000 0.217 29 G HA3 -0.249 3.718 3.960 0.011 0.000 0.217 29 G C 1.759 176.619 174.900 -0.066 0.000 1.158 29 G CA 0.702 45.767 45.100 -0.059 0.000 0.771 29 G HN 0.381 nan 8.290 nan 0.000 0.545 30 R N -0.591 119.868 120.500 -0.068 0.000 2.092 30 R HA 0.031 4.378 4.340 0.011 0.000 0.231 30 R C 2.474 178.724 176.300 -0.085 0.000 1.119 30 R CA 0.934 56.981 56.100 -0.088 0.000 0.970 30 R CB -0.471 29.776 30.300 -0.089 0.000 0.864 30 R HN 0.378 nan 8.270 nan 0.000 0.440 31 L N 1.219 122.425 121.223 -0.028 0.000 2.012 31 L HA -0.168 4.179 4.340 0.011 0.000 0.210 31 L C 1.901 178.758 176.870 -0.023 0.000 1.073 31 L CA 1.733 56.595 54.840 0.036 0.000 0.748 31 L CB -0.300 41.797 42.059 0.064 0.000 0.891 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -1.832 119.365 121.223 -0.044 0.000 2.201 32 L HA -0.135 4.212 4.340 0.011 0.000 0.212 32 L C 2.267 179.084 176.870 -0.087 0.000 1.105 32 L CA 0.495 55.307 54.840 -0.048 0.000 0.775 32 L CB -0.456 41.578 42.059 -0.041 0.000 0.913 32 L HN 0.155 nan 8.230 nan 0.000 0.440 33 V N -1.179 118.668 119.914 -0.113 0.000 2.446 33 V HA -0.123 4.003 4.120 0.011 0.000 0.244 33 V C 2.202 178.167 176.094 -0.215 0.000 1.039 33 V CA 0.967 63.189 62.300 -0.130 0.000 1.045 33 V CB 0.477 32.231 31.823 -0.116 0.000 0.681 33 V HN 0.150 nan 8.190 nan 0.000 0.459 34 V N -1.461 118.253 119.914 -0.334 0.000 2.649 34 V HA -0.034 4.093 4.120 0.011 0.000 0.248 34 V C 0.617 176.185 176.094 -0.876 0.000 1.054 34 V CA 1.083 63.025 62.300 -0.598 0.000 1.073 34 V CB -0.455 30.914 31.823 -0.756 0.000 0.699 34 V HN 0.605 nan 8.190 nan 0.000 0.463 35 Y N 0.237 120.292 120.300 -0.409 0.000 2.658 35 Y HA 0.398 4.954 4.550 0.010 0.000 0.362 35 Y C -1.833 173.542 175.900 -0.875 0.000 1.017 35 Y CA -2.995 54.528 58.100 -0.963 0.000 1.134 35 Y CB 0.422 38.243 38.460 -1.065 0.000 1.144 35 Y HN 0.150 nan 8.280 nan 0.000 0.655 36 P HA -0.152 nan 4.420 nan 0.000 0.228 36 P C 1.021 178.336 177.300 0.024 0.000 1.151 36 P CA 1.167 64.211 63.100 -0.092 0.000 0.770 36 P CB -0.131 31.581 31.700 0.020 0.000 0.786 37 W N 0.739 122.092 121.300 0.089 0.000 2.525 37 W HA -0.049 4.617 4.660 0.010 0.000 0.259 37 W C 1.498 178.043 176.519 0.043 0.000 1.253 37 W CA 1.336 58.705 57.345 0.039 0.000 1.262 37 W CB -2.368 27.110 29.460 0.030 0.000 1.122 37 W HN -0.071 nan 8.180 nan 0.000 0.607 38 T N -1.582 112.909 114.554 -0.105 0.000 3.072 38 T HA -0.129 4.227 4.350 0.011 0.000 0.266 38 T C 1.450 176.288 174.700 0.231 0.000 1.127 38 T CA 1.231 63.405 62.100 0.124 0.000 1.107 38 T CB -0.503 68.424 68.868 0.098 0.000 0.910 38 T HN 0.458 nan 8.240 nan 0.000 0.513 39 Q N 1.069 120.946 119.800 0.128 0.000 2.437 39 Q HA -0.042 4.305 4.340 0.011 0.000 0.210 39 Q C 2.458 178.463 176.000 0.009 0.000 0.972 39 Q CA 0.771 56.671 55.803 0.162 0.000 0.903 39 Q CB -0.312 28.480 28.738 0.090 0.000 0.967 39 Q HN 0.757 nan 8.270 nan 0.000 0.486 40 R N -0.015 120.377 120.500 -0.180 0.000 2.241 40 R HA -0.121 4.225 4.340 0.011 0.000 0.224 40 R C 0.744 176.676 176.300 -0.614 0.000 1.101 40 R CA 1.264 57.118 56.100 -0.410 0.000 0.995 40 R CB -0.243 29.723 30.300 -0.557 0.000 0.870 40 R HN 0.180 nan 8.270 nan 0.000 0.463 41 F N -0.466 119.269 119.950 -0.359 0.000 2.727 41 F HA 0.277 4.809 4.527 0.008 0.000 0.302 41 F C 0.205 175.341 175.800 -1.106 0.000 1.097 41 F CA -0.216 57.351 58.000 -0.723 0.000 1.330 41 F CB 0.412 38.839 39.000 -0.955 0.000 1.084 41 F HN -0.113 nan 8.300 nan 0.000 0.578 42 F N -0.475 119.339 119.950 -0.227 0.000 2.841 42 F HA 0.287 4.820 4.527 0.010 0.000 0.358 42 F C 1.404 177.042 175.800 -0.270 0.000 1.261 42 F CA -0.776 56.880 58.000 -0.573 0.000 1.233 42 F CB -0.247 38.268 39.000 -0.808 0.000 1.008 42 F HN -0.157 nan 8.300 nan 0.000 0.507 43 E N 0.237 120.412 120.200 -0.043 0.000 2.153 43 E HA -0.166 4.190 4.350 0.011 0.000 0.194 43 E C 2.118 178.786 176.600 0.112 0.000 0.988 43 E CA 1.590 58.008 56.400 0.030 0.000 0.811 43 E CB -0.118 29.578 29.700 -0.007 0.000 0.746 43 E HN 0.408 nan 8.360 nan 0.000 0.466 44 S N -0.286 115.513 115.700 0.164 0.000 2.603 44 S HA 0.015 4.492 4.470 0.011 0.000 0.220 44 S C 1.284 176.126 174.600 0.403 0.000 0.967 44 S CA -0.127 58.217 58.200 0.239 0.000 0.920 44 S CB -0.271 63.063 63.200 0.223 0.000 0.773 44 S HN -0.007 nan 8.310 nan 0.000 0.529 45 F N 2.467 122.475 119.950 0.096 0.000 2.789 45 F HA 0.407 4.938 4.527 0.007 0.000 0.300 45 F C 1.940 177.768 175.800 0.047 0.000 1.132 45 F CA -0.417 57.629 58.000 0.077 0.000 1.404 45 F CB -0.464 38.593 39.000 0.096 0.000 1.114 45 F HN 0.495 nan 8.300 nan 0.000 0.584 46 G N 0.082 109.013 108.800 0.218 0.000 2.503 46 G HA2 -0.269 3.698 3.960 0.011 0.000 0.235 46 G HA3 -0.269 3.698 3.960 0.011 0.000 0.235 46 G C -0.633 174.330 174.900 0.106 0.000 1.179 46 G CA -0.255 44.918 45.100 0.121 0.000 0.944 46 G HN 0.146 nan 8.290 nan 0.000 0.580 47 D N 1.566 122.009 120.400 0.072 0.000 2.342 47 D HA 0.449 5.095 4.640 0.011 0.000 0.260 47 D C 1.240 177.573 176.300 0.055 0.000 1.278 47 D CA 0.175 54.206 54.000 0.053 0.000 0.910 47 D CB -0.081 40.738 40.800 0.032 0.000 1.079 47 D HN 0.456 nan 8.370 nan 0.000 0.496 48 L N 2.679 123.934 121.223 0.054 0.000 3.122 48 L HA 0.083 4.429 4.340 0.011 0.000 0.274 48 L C 1.897 178.783 176.870 0.026 0.000 1.222 48 L CA -0.176 54.691 54.840 0.044 0.000 1.028 48 L CB 0.208 42.303 42.059 0.061 0.000 1.386 48 L HN 0.278 nan 8.230 nan 0.000 0.578 49 S N -1.145 114.569 115.700 0.022 0.000 2.402 49 S HA -0.046 4.431 4.470 0.011 0.000 0.229 49 S C 1.083 175.687 174.600 0.006 0.000 1.021 49 S CA 0.893 59.102 58.200 0.016 0.000 0.974 49 S CB -0.471 62.739 63.200 0.015 0.000 0.800 49 S HN 0.501 nan 8.310 nan 0.000 0.484 50 T N -2.830 111.725 114.554 0.002 0.000 2.906 50 T HA 0.590 4.946 4.350 0.011 0.000 0.295 50 T C -2.726 171.965 174.700 -0.015 0.000 1.075 50 T CA -1.987 60.109 62.100 -0.007 0.000 1.005 50 T CB 1.735 70.599 68.868 -0.007 0.000 1.136 50 T HN -0.218 nan 8.240 nan 0.000 0.498 51 P HA -0.093 nan 4.420 nan 0.000 0.215 51 P C 1.119 178.402 177.300 -0.029 0.000 1.157 51 P CA 1.154 64.233 63.100 -0.035 0.000 0.874 51 P CB 0.021 31.695 31.700 -0.044 0.000 0.790 52 D N -0.906 119.480 120.400 -0.023 0.000 2.178 52 D HA -0.105 4.542 4.640 0.011 0.000 0.201 52 D C 1.928 178.219 176.300 -0.014 0.000 0.980 52 D CA 1.419 55.408 54.000 -0.020 0.000 0.842 52 D CB -0.328 40.462 40.800 -0.017 0.000 0.948 52 D HN 0.092 nan 8.370 nan 0.000 0.472 53 A N 0.935 123.750 122.820 -0.009 0.000 1.855 53 A HA -0.127 4.199 4.320 0.011 0.000 0.215 53 A C 2.588 180.172 177.584 0.000 0.000 1.191 53 A CA 1.123 53.159 52.037 -0.002 0.000 0.613 53 A CB -0.823 18.180 19.000 0.006 0.000 0.829 53 A HN 0.113 nan 8.150 nan 0.000 0.442 54 V N 0.173 120.086 119.914 -0.003 0.000 2.287 54 V HA -0.319 3.808 4.120 0.011 0.000 0.248 54 V C 2.657 178.743 176.094 -0.014 0.000 1.053 54 V CA 2.166 64.463 62.300 -0.004 0.000 1.027 54 V CB -0.729 31.084 31.823 -0.017 0.000 0.646 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 M N 0.305 119.891 119.600 -0.023 0.000 2.319 55 M HA 0.056 4.543 4.480 0.011 0.000 0.265 55 M C 2.064 178.348 176.300 -0.026 0.000 1.068 55 M CA 1.681 56.964 55.300 -0.030 0.000 1.118 55 M CB -1.395 31.184 32.600 -0.035 0.000 1.395 55 M HN 0.444 nan 8.290 nan 0.000 0.435 56 G N 0.286 109.074 108.800 -0.020 0.000 3.042 56 G HA2 -0.064 3.902 3.960 0.011 0.000 0.212 56 G HA3 -0.064 3.902 3.960 0.011 0.000 0.212 56 G C 0.509 175.397 174.900 -0.019 0.000 1.166 56 G CA -0.251 44.837 45.100 -0.020 0.000 0.767 56 G HN 0.358 nan 8.290 nan 0.000 0.546 57 N N 1.428 120.119 118.700 -0.015 0.000 2.442 57 N HA 0.119 4.865 4.740 0.011 0.000 0.265 57 N C -1.184 174.303 175.510 -0.038 0.000 1.138 57 N CA -1.679 51.362 53.050 -0.015 0.000 0.956 57 N CB 2.255 40.749 38.487 0.012 0.000 1.067 57 N HN -0.048 nan 8.380 nan 0.000 0.474 58 P HA -0.078 nan 4.420 nan 0.000 0.219 58 P C 0.520 177.750 177.300 -0.117 0.000 1.150 58 P CA 1.285 64.343 63.100 -0.069 0.000 0.814 58 P CB 0.521 32.183 31.700 -0.063 0.000 0.787 59 K N -0.459 119.821 120.400 -0.199 0.000 2.217 59 K HA -0.005 4.322 4.320 0.011 0.000 0.202 59 K C 2.075 178.464 176.600 -0.351 0.000 1.051 59 K CA 0.590 56.624 56.287 -0.423 0.000 0.952 59 K CB -0.720 31.301 32.500 -0.798 0.000 0.736 59 K HN -0.057 nan 8.250 nan 0.000 0.453 60 V N 1.635 121.483 119.914 -0.110 0.000 2.358 60 V HA -0.248 3.879 4.120 0.011 0.000 0.246 60 V C 1.969 178.076 176.094 0.022 0.000 1.047 60 V CA 1.656 63.987 62.300 0.052 0.000 1.035 60 V CB -0.292 31.553 31.823 0.038 0.000 0.658 60 V HN 0.268 nan 8.190 nan 0.000 0.452 61 K N 0.087 120.474 120.400 -0.021 0.000 2.097 61 K HA -0.129 4.198 4.320 0.011 0.000 0.206 61 K C 2.270 178.864 176.600 -0.011 0.000 1.049 61 K CA 1.484 57.757 56.287 -0.023 0.000 0.933 61 K CB -0.345 32.134 32.500 -0.035 0.000 0.717 61 K HN 0.485 nan 8.250 nan 0.000 0.442 62 A N 0.708 123.518 122.820 -0.016 0.000 1.897 62 A HA -0.187 4.139 4.320 0.011 0.000 0.215 62 A C 1.936 179.560 177.584 0.068 0.000 1.181 62 A CA 1.558 53.597 52.037 0.004 0.000 0.620 62 A CB -0.666 18.316 19.000 -0.030 0.000 0.821 62 A HN 0.315 nan 8.150 nan 0.000 0.443 63 H N -0.190 118.887 119.070 0.011 0.000 2.389 63 H HA 0.017 4.580 4.556 0.011 0.000 0.299 63 H C 2.151 177.542 175.328 0.105 0.000 1.081 63 H CA 1.489 57.609 56.048 0.121 0.000 1.345 63 H CB -0.558 29.379 29.762 0.293 0.000 1.393 63 H HN 0.348 nan 8.280 nan 0.000 0.520 64 G N 0.705 109.514 108.800 0.015 0.000 2.491 64 G HA2 -0.385 3.582 3.960 0.011 0.000 0.218 64 G HA3 -0.385 3.582 3.960 0.011 0.000 0.218 64 G C 1.708 176.580 174.900 -0.047 0.000 1.180 64 G CA 1.031 46.106 45.100 -0.042 0.000 0.774 64 G HN 0.501 nan 8.290 nan 0.000 0.562 65 K N 0.881 121.269 120.400 -0.020 0.000 2.103 65 K HA -0.149 4.178 4.320 0.011 0.000 0.207 65 K C 2.385 178.996 176.600 0.018 0.000 1.048 65 K CA 1.799 58.087 56.287 0.002 0.000 0.930 65 K CB -0.252 32.250 32.500 0.004 0.000 0.716 65 K HN 0.375 nan 8.250 nan 0.000 0.444 66 K N 0.977 121.372 120.400 -0.009 0.000 2.026 66 K HA -0.155 4.171 4.320 0.011 0.000 0.208 66 K C 2.274 178.879 176.600 0.008 0.000 1.048 66 K CA 1.551 57.843 56.287 0.009 0.000 0.929 66 K CB -0.215 32.297 32.500 0.021 0.000 0.713 66 K HN 0.280 nan 8.250 nan 0.000 0.439 67 L N -0.467 120.703 121.223 -0.089 0.000 2.179 67 L HA 0.070 4.416 4.340 0.011 0.000 0.208 67 L C 2.015 178.959 176.870 0.123 0.000 1.096 67 L CA 1.047 55.891 54.840 0.008 0.000 0.779 67 L CB -0.714 41.315 42.059 -0.050 0.000 0.922 67 L HN 0.047 nan 8.230 nan 0.000 0.443 68 L N 0.946 122.233 121.223 0.106 0.000 2.291 68 L HA 0.192 4.539 4.340 0.011 0.000 0.214 68 L C 2.333 179.405 176.870 0.337 0.000 1.120 68 L CA 1.498 56.475 54.840 0.228 0.000 0.799 68 L CB -0.969 41.186 42.059 0.161 0.000 0.925 68 L HN 0.386 nan 8.230 nan 0.000 0.446 69 G N -1.178 107.756 108.800 0.223 0.000 2.402 69 G HA2 -0.242 3.724 3.960 0.011 0.000 0.216 69 G HA3 -0.242 3.724 3.960 0.011 0.000 0.216 69 G C 1.619 176.661 174.900 0.237 0.000 1.162 69 G CA 0.652 45.883 45.100 0.220 0.000 0.777 69 G HN 0.514 nan 8.290 nan 0.000 0.539 70 A N 0.224 123.183 122.820 0.233 0.000 1.930 70 A HA 0.124 4.450 4.320 0.011 0.000 0.217 70 A C 2.135 179.932 177.584 0.354 0.000 1.175 70 A CA 1.390 53.580 52.037 0.255 0.000 0.627 70 A CB -0.498 18.663 19.000 0.268 0.000 0.815 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 F N 0.678 120.756 119.950 0.214 0.000 2.102 71 F HA -0.160 4.373 4.527 0.010 0.000 0.298 71 F C 2.700 178.562 175.800 0.103 0.000 1.105 71 F CA 1.840 59.945 58.000 0.175 0.000 1.239 71 F CB -0.358 38.700 39.000 0.095 0.000 0.991 71 F HN 0.233 nan 8.300 nan 0.000 0.474 72 S N 0.074 115.987 115.700 0.355 0.000 2.359 72 S HA -0.235 4.241 4.470 0.011 0.000 0.224 72 S C 1.735 176.358 174.600 0.039 0.000 1.035 72 S CA 2.000 60.362 58.200 0.272 0.000 1.018 72 S CB -0.600 62.942 63.200 0.571 0.000 0.876 72 S HN 0.500 nan 8.310 nan 0.000 0.448 73 D N 0.533 120.977 120.400 0.074 0.000 2.178 73 D HA 0.020 4.666 4.640 0.011 0.000 0.202 73 D C 2.064 178.329 176.300 -0.059 0.000 0.974 73 D CA 1.126 55.134 54.000 0.014 0.000 0.841 73 D CB -1.002 39.824 40.800 0.044 0.000 0.953 73 D HN 0.523 nan 8.370 nan 0.000 0.478 74 G N 0.650 109.382 108.800 -0.112 0.000 2.448 74 G HA2 -0.196 3.770 3.960 0.011 0.000 0.219 74 G HA3 -0.196 3.770 3.960 0.011 0.000 0.219 74 G C 1.578 176.340 174.900 -0.230 0.000 1.127 74 G CA 0.151 45.149 45.100 -0.170 0.000 0.766 74 G HN 0.281 nan 8.290 nan 0.000 0.552 75 L N 0.403 121.405 121.223 -0.369 0.000 2.362 75 L HA 0.030 4.376 4.340 0.011 0.000 0.219 75 L C 2.955 179.637 176.870 -0.314 0.000 1.134 75 L CA 0.656 55.242 54.840 -0.423 0.000 0.807 75 L CB -0.156 41.537 42.059 -0.609 0.000 0.927 75 L HN 0.335 nan 8.230 nan 0.000 0.447 76 A N -1.539 121.081 122.820 -0.333 0.000 2.275 76 A HA -0.007 4.320 4.320 0.011 0.000 0.212 76 A C 0.555 177.711 177.584 -0.713 0.000 1.201 76 A CA 0.264 52.017 52.037 -0.473 0.000 0.843 76 A CB -0.438 18.255 19.000 -0.512 0.000 0.873 76 A HN 0.508 nan 8.150 nan 0.000 0.492 77 H N -1.089 117.882 119.070 -0.164 0.000 2.676 77 H HA 0.352 4.915 4.556 0.011 0.000 0.238 77 H C 0.810 176.051 175.328 -0.145 0.000 1.276 77 H CA -0.376 55.582 56.048 -0.151 0.000 0.983 77 H CB 0.178 29.834 29.762 -0.177 0.000 2.000 77 H HN 0.212 nan 8.280 nan 0.000 0.584 78 L N 0.044 121.207 121.223 -0.101 0.000 2.349 78 L HA -0.158 4.189 4.340 0.011 0.000 0.220 78 L C 0.779 177.606 176.870 -0.071 0.000 1.130 78 L CA 1.312 56.086 54.840 -0.111 0.000 0.791 78 L CB 0.083 42.043 42.059 -0.165 0.000 0.918 78 L HN 0.450 nan 8.230 nan 0.000 0.444 79 D N -1.091 119.280 120.400 -0.047 0.000 2.347 79 D HA -0.056 4.591 4.640 0.011 0.000 0.213 79 D C 0.654 176.949 176.300 -0.009 0.000 0.985 79 D CA 0.563 54.549 54.000 -0.023 0.000 0.879 79 D CB 0.020 40.811 40.800 -0.015 0.000 0.919 79 D HN 0.055 nan 8.370 nan 0.000 0.526 80 N N 0.135 118.828 118.700 -0.012 0.000 2.666 80 N HA 0.119 4.865 4.740 0.011 0.000 0.253 80 N C 0.457 175.945 175.510 -0.037 0.000 1.621 80 N CA -0.045 52.989 53.050 -0.027 0.000 0.785 80 N CB 0.108 38.572 38.487 -0.038 0.000 1.332 80 N HN -0.040 nan 8.380 nan 0.000 0.514 81 L N 0.240 121.460 121.223 -0.005 0.000 2.093 81 L HA -0.052 4.294 4.340 0.011 0.000 0.208 81 L C 2.195 179.127 176.870 0.103 0.000 1.085 81 L CA 0.955 55.840 54.840 0.074 0.000 0.755 81 L CB -0.070 42.051 42.059 0.103 0.000 0.904 81 L HN 0.274 nan 8.230 nan 0.000 0.435 82 K N 0.189 120.595 120.400 0.010 0.000 2.032 82 K HA -0.162 4.164 4.320 0.011 0.000 0.209 82 K C 2.093 178.700 176.600 0.012 0.000 1.048 82 K CA 1.560 57.837 56.287 -0.017 0.000 0.927 82 K CB -0.438 31.961 32.500 -0.169 0.000 0.712 82 K HN 0.412 nan 8.250 nan 0.000 0.441 83 G N 0.160 108.937 108.800 -0.038 0.000 2.408 83 G HA2 -0.201 3.765 3.960 0.011 0.000 0.217 83 G HA3 -0.201 3.765 3.960 0.011 0.000 0.217 83 G C 1.443 176.268 174.900 -0.125 0.000 1.150 83 G CA 1.131 46.194 45.100 -0.061 0.000 0.776 83 G HN 0.241 nan 8.290 nan 0.000 0.542 84 T N 0.710 115.138 114.554 -0.210 0.000 2.821 84 T HA -0.027 4.330 4.350 0.011 0.000 0.267 84 T C 1.500 175.929 174.700 -0.451 0.000 1.046 84 T CA 0.738 62.577 62.100 -0.436 0.000 1.139 84 T CB -0.224 68.261 68.868 -0.639 0.000 0.871 84 T HN 0.226 nan 8.240 nan 0.000 0.454 85 F N 0.599 120.512 119.950 -0.062 0.000 2.641 85 F HA 0.548 5.081 4.527 0.009 0.000 0.302 85 F C 1.965 177.766 175.800 0.001 0.000 1.098 85 F CA -0.926 57.048 58.000 -0.043 0.000 1.318 85 F CB -0.463 38.490 39.000 -0.079 0.000 1.035 85 F HN 0.078 nan 8.300 nan 0.000 0.551 86 A N -0.137 122.761 122.820 0.129 0.000 1.908 86 A HA -0.181 4.145 4.320 0.011 0.000 0.218 86 A C 2.308 179.958 177.584 0.110 0.000 1.181 86 A CA 2.522 54.636 52.037 0.128 0.000 0.627 86 A CB -1.043 18.007 19.000 0.084 0.000 0.818 86 A HN 0.301 nan 8.150 nan 0.000 0.445 87 T N 0.346 114.946 114.554 0.077 0.000 2.777 87 T HA -0.026 4.331 4.350 0.011 0.000 0.266 87 T C 1.797 176.565 174.700 0.113 0.000 1.040 87 T CA 1.316 63.457 62.100 0.068 0.000 1.141 87 T CB -0.332 68.558 68.868 0.036 0.000 0.868 87 T HN 0.349 nan 8.240 nan 0.000 0.444 88 L N 0.916 122.241 121.223 0.169 0.000 2.141 88 L HA -0.080 4.266 4.340 0.011 0.000 0.209 88 L C 2.860 179.925 176.870 0.325 0.000 1.094 88 L CA 0.862 55.863 54.840 0.268 0.000 0.763 88 L CB -0.578 41.677 42.059 0.327 0.000 0.908 88 L HN 0.305 nan 8.230 nan 0.000 0.437 89 S N 0.024 115.860 115.700 0.227 0.000 2.348 89 S HA -0.215 4.262 4.470 0.011 0.000 0.221 89 S C 1.826 176.522 174.600 0.160 0.000 1.033 89 S CA 1.489 59.829 58.200 0.233 0.000 1.010 89 S CB -0.075 63.265 63.200 0.234 0.000 0.891 89 S HN 0.432 nan 8.310 nan 0.000 0.442 90 E N 0.313 120.569 120.200 0.093 0.000 2.085 90 E HA -0.168 4.189 4.350 0.011 0.000 0.194 90 E C 2.111 178.699 176.600 -0.020 0.000 0.994 90 E CA 1.317 57.724 56.400 0.013 0.000 0.801 90 E CB -0.325 29.385 29.700 0.017 0.000 0.743 90 E HN 0.451 nan 8.360 nan 0.000 0.453 91 L N 0.591 121.832 121.223 0.029 0.000 2.012 91 L HA -0.198 4.149 4.340 0.011 0.000 0.210 91 L C 1.962 178.777 176.870 -0.091 0.000 1.073 91 L CA 2.016 56.834 54.840 -0.035 0.000 0.748 91 L CB -0.401 41.646 42.059 -0.020 0.000 0.891 91 L HN 0.076 nan 8.230 nan 0.000 0.431 92 H N -2.213 116.859 119.070 0.004 0.000 2.457 92 H HA -0.128 4.436 4.556 0.014 0.000 0.294 92 H C 2.308 177.575 175.328 -0.102 0.000 1.064 92 H CA 1.586 57.674 56.048 0.068 0.000 1.330 92 H CB -0.329 29.653 29.762 0.366 0.000 1.395 92 H HN 0.561 nan 8.280 nan 0.000 0.541 93 C N 0.118 119.218 119.300 -0.334 0.000 2.587 93 C HA -0.071 4.396 4.460 0.011 0.000 0.282 93 C C 2.244 177.031 174.990 -0.338 0.000 1.277 93 C CA 0.955 59.545 59.018 -0.713 0.000 1.702 93 C CB -0.360 26.690 27.740 -1.151 0.000 2.113 93 C HN 0.530 nan 8.230 nan 0.000 0.490 94 D N 0.161 120.417 120.400 -0.240 0.000 2.213 94 D HA -0.008 4.639 4.640 0.011 0.000 0.205 94 D C 2.145 178.257 176.300 -0.313 0.000 0.961 94 D CA 0.965 54.873 54.000 -0.154 0.000 0.853 94 D CB -0.172 40.619 40.800 -0.015 0.000 0.967 94 D HN 0.445 nan 8.370 nan 0.000 0.496 95 K N 0.031 120.223 120.400 -0.346 0.000 2.262 95 K HA 0.233 4.560 4.320 0.011 0.000 0.200 95 K C 2.186 178.460 176.600 -0.543 0.000 1.058 95 K CA 0.155 56.224 56.287 -0.365 0.000 0.974 95 K CB -0.257 32.136 32.500 -0.178 0.000 0.910 95 K HN 0.147 nan 8.250 nan 0.000 0.484 96 L N 0.412 121.382 121.223 -0.421 0.000 2.375 96 L HA 0.076 4.422 4.340 0.011 0.000 0.215 96 L C -0.240 176.548 176.870 -0.138 0.000 1.108 96 L CA 0.206 54.892 54.840 -0.258 0.000 0.830 96 L CB -0.538 41.386 42.059 -0.226 0.000 0.959 96 L HN 0.360 nan 8.230 nan 0.000 0.457 97 H N -0.924 118.164 119.070 0.030 0.000 2.770 97 H HA -0.100 4.461 4.556 0.009 0.000 0.309 97 H C -0.332 175.093 175.328 0.161 0.000 1.206 97 H CA 0.131 56.232 56.048 0.088 0.000 1.147 97 H CB -2.190 27.625 29.762 0.090 0.000 1.422 97 H HN 0.065 nan 8.280 nan 0.000 0.420 98 V N 1.531 121.528 119.914 0.137 0.000 2.385 98 V HA 0.037 4.164 4.120 0.011 0.000 0.269 98 V C 1.009 177.075 176.094 -0.047 0.000 1.043 98 V CA -0.562 61.641 62.300 -0.162 0.000 0.906 98 V CB 1.706 33.326 31.823 -0.338 0.000 0.995 98 V HN 0.294 nan 8.190 nan 0.000 0.467 99 D N 7.922 128.301 120.400 -0.034 0.000 2.472 99 D HA 0.064 4.711 4.640 0.011 0.000 0.248 99 D C -1.529 174.496 176.300 -0.458 0.000 1.174 99 D CA -1.602 52.333 54.000 -0.108 0.000 0.883 99 D CB 1.714 42.532 40.800 0.029 0.000 1.149 99 D HN 0.243 nan 8.370 nan 0.000 0.488 100 P HA -0.110 nan 4.420 nan 0.000 0.228 100 P C 0.919 177.898 177.300 -0.535 0.000 1.151 100 P CA 0.579 63.160 63.100 -0.866 0.000 0.770 100 P CB 0.275 31.625 31.700 -0.585 0.000 0.786 101 E N 0.540 120.553 120.200 -0.312 0.000 2.209 101 E HA -0.205 4.152 4.350 0.011 0.000 0.196 101 E C 1.721 178.215 176.600 -0.177 0.000 0.993 101 E CA 1.301 57.602 56.400 -0.166 0.000 0.819 101 E CB -1.037 28.617 29.700 -0.075 0.000 0.745 101 E HN 0.149 nan 8.360 nan 0.000 0.477 102 N N -0.407 118.119 118.700 -0.290 0.000 2.289 102 N HA -0.147 4.600 4.740 0.011 0.000 0.184 102 N C 1.293 176.716 175.510 -0.144 0.000 1.016 102 N CA 1.071 53.986 53.050 -0.226 0.000 0.872 102 N CB -0.260 38.047 38.487 -0.300 0.000 0.973 102 N HN 0.250 nan 8.380 nan 0.000 0.433 103 F N 1.665 121.562 119.950 -0.088 0.000 2.186 103 F HA 0.025 4.557 4.527 0.009 0.000 0.299 103 F C 2.357 178.116 175.800 -0.068 0.000 1.090 103 F CA 0.591 58.533 58.000 -0.096 0.000 1.307 103 F CB -0.563 38.353 39.000 -0.139 0.000 1.019 103 F HN -0.021 nan 8.300 nan 0.000 0.489 104 R N 0.256 120.810 120.500 0.092 0.000 2.075 104 R HA -0.063 4.284 4.340 0.011 0.000 0.232 104 R C 2.212 178.514 176.300 0.004 0.000 1.126 104 R CA 1.157 57.282 56.100 0.042 0.000 0.963 104 R CB -0.870 29.436 30.300 0.010 0.000 0.858 104 R HN 0.304 nan 8.270 nan 0.000 0.435 105 L N 0.730 121.919 121.223 -0.057 0.000 2.017 105 L HA -0.190 4.156 4.340 0.011 0.000 0.208 105 L C 2.491 179.347 176.870 -0.023 0.000 1.073 105 L CA 0.836 55.594 54.840 -0.138 0.000 0.745 105 L CB -0.480 41.396 42.059 -0.304 0.000 0.894 105 L HN 0.157 nan 8.230 nan 0.000 0.432 106 L N 0.336 121.571 121.223 0.020 0.000 2.083 106 L HA -0.093 4.254 4.340 0.011 0.000 0.209 106 L C 2.356 179.239 176.870 0.022 0.000 1.083 106 L CA 2.035 56.900 54.840 0.041 0.000 0.752 106 L CB -1.054 41.047 42.059 0.070 0.000 0.899 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 G N -0.617 108.207 108.800 0.039 0.000 2.476 107 G HA2 -0.348 3.619 3.960 0.011 0.000 0.218 107 G HA3 -0.348 3.619 3.960 0.011 0.000 0.218 107 G C 1.462 176.399 174.900 0.063 0.000 1.164 107 G CA 0.982 46.113 45.100 0.051 0.000 0.768 107 G HN 0.460 nan 8.290 nan 0.000 0.560 108 N N 0.105 118.845 118.700 0.067 0.000 2.270 108 N HA -0.054 4.692 4.740 0.011 0.000 0.181 108 N C 2.320 177.880 175.510 0.085 0.000 1.016 108 N CA 0.836 53.938 53.050 0.088 0.000 0.870 108 N CB -0.317 38.223 38.487 0.087 0.000 0.979 108 N HN 0.202 nan 8.380 nan 0.000 0.431 109 V N 1.346 121.310 119.914 0.082 0.000 2.358 109 V HA -0.151 3.976 4.120 0.011 0.000 0.246 109 V C 2.330 178.426 176.094 0.002 0.000 1.047 109 V CA 0.883 63.219 62.300 0.060 0.000 1.035 109 V CB -0.477 31.392 31.823 0.077 0.000 0.658 109 V HN 0.192 nan 8.190 nan 0.000 0.452 110 L N 0.091 121.305 121.223 -0.015 0.000 2.042 110 L HA -0.124 4.222 4.340 0.011 0.000 0.210 110 L C 2.357 179.192 176.870 -0.059 0.000 1.076 110 L CA 1.896 56.700 54.840 -0.059 0.000 0.749 110 L CB -0.590 41.401 42.059 -0.113 0.000 0.893 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -1.079 118.839 119.914 0.007 0.000 2.332 111 V HA -0.362 3.765 4.120 0.011 0.000 0.248 111 V C 2.653 178.694 176.094 -0.089 0.000 1.055 111 V CA 1.894 64.203 62.300 0.015 0.000 1.038 111 V CB -0.795 31.140 31.823 0.186 0.000 0.651 111 V HN 0.666 nan 8.190 nan 0.000 0.450 112 C N -0.772 118.514 119.300 -0.023 0.000 2.425 112 C HA -0.111 4.356 4.460 0.011 0.000 0.277 112 C C 2.730 177.676 174.990 -0.074 0.000 1.280 112 C CA 0.894 59.893 59.018 -0.031 0.000 1.744 112 C CB -0.848 26.887 27.740 -0.009 0.000 1.989 112 C HN 0.452 nan 8.230 nan 0.000 0.491 113 V N 0.861 120.723 119.914 -0.086 0.000 2.358 113 V HA -0.194 3.932 4.120 0.011 0.000 0.246 113 V C 2.314 178.333 176.094 -0.124 0.000 1.047 113 V CA 1.729 63.987 62.300 -0.070 0.000 1.035 113 V CB -0.582 31.190 31.823 -0.085 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.143 121.210 121.223 -0.261 0.000 2.046 114 L HA -0.152 4.194 4.340 0.011 0.000 0.208 114 L C 2.756 179.344 176.870 -0.469 0.000 1.077 114 L CA 1.567 56.204 54.840 -0.338 0.000 0.747 114 L CB -0.844 40.832 42.059 -0.639 0.000 0.896 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 A N -0.981 121.408 122.820 -0.718 0.000 1.908 115 A HA -0.288 4.039 4.320 0.011 0.000 0.218 115 A C 2.277 179.841 177.584 -0.034 0.000 1.181 115 A CA 1.812 53.658 52.037 -0.319 0.000 0.627 115 A CB -0.967 17.994 19.000 -0.065 0.000 0.818 115 A HN 0.541 nan 8.150 nan 0.000 0.445 116 H N -2.255 116.740 119.070 -0.125 0.000 2.357 116 H HA -0.185 4.377 4.556 0.010 0.000 0.301 116 H C 2.163 177.436 175.328 -0.092 0.000 1.082 116 H CA 1.950 57.951 56.048 -0.078 0.000 1.342 116 H CB -0.055 29.662 29.762 -0.075 0.000 1.389 116 H HN 0.683 nan 8.280 nan 0.000 0.511 117 H N -0.585 118.280 119.070 -0.341 0.000 2.363 117 H HA -0.068 4.495 4.556 0.011 0.000 0.301 117 H C 1.285 176.271 175.328 -0.569 0.000 1.074 117 H CA 1.851 57.557 56.048 -0.570 0.000 1.354 117 H CB -0.100 29.235 29.762 -0.712 0.000 1.397 117 H HN 0.233 nan 8.280 nan 0.000 0.516 118 F N -0.487 119.367 119.950 -0.160 0.000 2.731 118 F HA 0.256 4.790 4.527 0.010 0.000 0.298 118 F C 1.933 177.698 175.800 -0.057 0.000 1.106 118 F CA 0.593 58.519 58.000 -0.124 0.000 1.329 118 F CB 0.073 39.069 39.000 -0.006 0.000 1.100 118 F HN 0.424 nan 8.300 nan 0.000 0.592 119 G N 1.769 110.623 108.800 0.090 0.000 2.611 119 G HA2 -0.503 3.464 3.960 0.011 0.000 0.301 119 G HA3 -0.503 3.464 3.960 0.011 0.000 0.301 119 G C 1.215 176.208 174.900 0.155 0.000 1.233 119 G CA 0.834 45.983 45.100 0.082 0.000 0.993 119 G HN 0.425 nan 8.290 nan 0.000 0.553 120 K N 0.967 121.430 120.400 0.105 0.000 2.280 120 K HA 0.029 4.356 4.320 0.011 0.000 0.202 120 K C 2.073 178.743 176.600 0.116 0.000 1.047 120 K CA 2.285 58.632 56.287 0.100 0.000 0.942 120 K CB -0.197 32.339 32.500 0.060 0.000 0.739 120 K HN 0.701 nan 8.250 nan 0.000 0.457 121 E N 0.079 120.365 120.200 0.143 0.000 2.268 121 E HA -0.150 4.207 4.350 0.011 0.000 0.195 121 E C -0.285 176.409 176.600 0.157 0.000 0.995 121 E CA 0.176 56.651 56.400 0.125 0.000 0.836 121 E CB -0.023 29.752 29.700 0.125 0.000 0.763 121 E HN 0.404 nan 8.360 nan 0.000 0.491 122 F N 3.113 123.100 119.950 0.060 0.000 2.626 122 F HA 0.114 4.648 4.527 0.011 0.000 0.353 122 F C 0.118 175.951 175.800 0.054 0.000 1.230 122 F CA -0.270 57.762 58.000 0.053 0.000 1.298 122 F CB -0.402 38.653 39.000 0.092 0.000 1.670 122 F HN -0.141 nan 8.300 nan 0.000 0.633 123 T N 1.659 116.147 114.554 -0.109 0.000 2.813 123 T HA 0.204 4.560 4.350 0.011 0.000 0.297 123 T C -1.576 173.010 174.700 -0.191 0.000 1.036 123 T CA -1.444 60.599 62.100 -0.096 0.000 1.044 123 T CB 1.092 69.927 68.868 -0.056 0.000 0.993 123 T HN 0.159 nan 8.240 nan 0.000 0.535 124 P HA -0.029 nan 4.420 nan 0.000 0.216 124 P C -1.460 175.774 177.300 -0.111 0.000 1.153 124 P CA 1.288 64.334 63.100 -0.090 0.000 0.858 124 P CB -1.166 30.515 31.700 -0.032 0.000 0.789 125 P HA -0.070 nan 4.420 nan 0.000 0.219 125 P C 1.561 178.798 177.300 -0.106 0.000 1.150 125 P CA 0.935 63.989 63.100 -0.077 0.000 0.814 125 P CB -0.416 31.252 31.700 -0.052 0.000 0.787 126 V N 0.220 120.031 119.914 -0.171 0.000 2.427 126 V HA -0.249 3.877 4.120 0.011 0.000 0.248 126 V C 2.770 178.704 176.094 -0.267 0.000 1.051 126 V CA 1.857 64.050 62.300 -0.178 0.000 1.048 126 V CB -1.274 30.418 31.823 -0.219 0.000 0.666 126 V HN 0.189 nan 8.190 nan 0.000 0.456 127 Q N 0.421 119.871 119.800 -0.583 0.000 2.096 127 Q HA -0.239 4.108 4.340 0.011 0.000 0.204 127 Q C 2.233 178.222 176.000 -0.018 0.000 0.982 127 Q CA 2.207 57.756 55.803 -0.423 0.000 0.850 127 Q CB -0.319 28.245 28.738 -0.290 0.000 0.901 127 Q HN 0.600 nan 8.270 nan 0.000 0.422 128 A N 0.803 123.597 122.820 -0.044 0.000 1.940 128 A HA -0.129 4.197 4.320 0.011 0.000 0.219 128 A C 2.296 179.892 177.584 0.021 0.000 1.176 128 A CA 1.751 53.792 52.037 0.007 0.000 0.631 128 A CB -0.978 18.015 19.000 -0.012 0.000 0.814 128 A HN 0.598 nan 8.150 nan 0.000 0.446 129 A N -1.651 121.168 122.820 -0.001 0.000 1.902 129 A HA -0.073 4.253 4.320 0.011 0.000 0.217 129 A C 2.093 179.649 177.584 -0.047 0.000 1.181 129 A CA 1.524 53.533 52.037 -0.046 0.000 0.623 129 A CB -0.754 18.191 19.000 -0.091 0.000 0.818 129 A HN 0.575 nan 8.150 nan 0.000 0.443 130 Y N 0.182 120.515 120.300 0.055 0.000 2.242 130 Y HA -0.178 4.378 4.550 0.010 0.000 0.291 130 Y C 2.831 178.810 175.900 0.131 0.000 1.137 130 Y CA 1.664 59.849 58.100 0.142 0.000 1.181 130 Y CB -0.019 38.618 38.460 0.294 0.000 0.989 130 Y HN 0.320 nan 8.280 nan 0.000 0.527 131 Q N 0.473 120.419 119.800 0.244 0.000 2.124 131 Q HA -0.207 4.139 4.340 0.011 0.000 0.202 131 Q C 2.016 178.078 176.000 0.103 0.000 0.977 131 Q CA 1.411 57.315 55.803 0.168 0.000 0.850 131 Q CB -0.281 28.533 28.738 0.126 0.000 0.901 131 Q HN 0.515 nan 8.270 nan 0.000 0.429 132 K N -0.009 120.426 120.400 0.058 0.000 2.026 132 K HA -0.089 4.237 4.320 0.011 0.000 0.208 132 K C 2.231 178.835 176.600 0.006 0.000 1.048 132 K CA 1.180 57.479 56.287 0.019 0.000 0.929 132 K CB -0.077 32.416 32.500 -0.012 0.000 0.713 132 K HN -0.016 nan 8.250 nan 0.000 0.439 133 V N 1.425 121.331 119.914 -0.013 0.000 2.295 133 V HA -0.225 3.902 4.120 0.011 0.000 0.246 133 V C 2.361 178.484 176.094 0.048 0.000 1.049 133 V CA 1.965 64.239 62.300 -0.042 0.000 1.024 133 V CB -0.445 31.296 31.823 -0.137 0.000 0.648 133 V HN 0.261 nan 8.190 nan 0.000 0.447 134 V N -1.043 118.968 119.914 0.161 0.000 2.626 134 V HA -0.059 4.067 4.120 0.011 0.000 0.252 134 V C 2.397 178.550 176.094 0.098 0.000 1.067 134 V CA 1.728 64.151 62.300 0.204 0.000 1.081 134 V CB -1.189 30.767 31.823 0.223 0.000 0.686 134 V HN 0.373 nan 8.190 nan 0.000 0.468 135 A N 1.409 124.269 122.820 0.068 0.000 1.930 135 A HA 0.129 4.455 4.320 0.011 0.000 0.217 135 A C 2.369 179.957 177.584 0.006 0.000 1.175 135 A CA 1.698 53.758 52.037 0.038 0.000 0.627 135 A CB -1.380 17.642 19.000 0.037 0.000 0.815 135 A HN 0.667 nan 8.150 nan 0.000 0.443 136 G N -0.580 108.215 108.800 -0.009 0.000 2.402 136 G HA2 -0.083 3.883 3.960 0.011 0.000 0.216 136 G HA3 -0.083 3.883 3.960 0.011 0.000 0.216 136 G C 1.492 176.349 174.900 -0.072 0.000 1.162 136 G CA 1.204 46.283 45.100 -0.034 0.000 0.777 136 G HN 0.294 nan 8.290 nan 0.000 0.539 137 V N 1.482 121.333 119.914 -0.105 0.000 2.358 137 V HA -0.096 4.031 4.120 0.011 0.000 0.246 137 V C 3.321 179.229 176.094 -0.309 0.000 1.047 137 V CA 1.937 64.078 62.300 -0.265 0.000 1.035 137 V CB -0.751 30.908 31.823 -0.272 0.000 0.658 137 V HN 0.465 nan 8.190 nan 0.000 0.452 138 A N 0.305 123.039 122.820 -0.143 0.000 1.908 138 A HA -0.308 4.018 4.320 0.011 0.000 0.218 138 A C 2.051 179.603 177.584 -0.053 0.000 1.181 138 A CA 2.460 54.447 52.037 -0.084 0.000 0.627 138 A CB -0.880 18.156 19.000 0.061 0.000 0.818 138 A HN 0.627 nan 8.150 nan 0.000 0.445 139 N N -0.283 118.397 118.700 -0.033 0.000 2.244 139 N HA -0.018 4.728 4.740 0.011 0.000 0.183 139 N C 1.684 177.198 175.510 0.007 0.000 1.016 139 N CA 1.419 54.472 53.050 0.005 0.000 0.866 139 N CB -0.264 38.225 38.487 0.004 0.000 0.980 139 N HN 0.375 nan 8.380 nan 0.000 0.430 140 A N 0.284 123.070 122.820 -0.057 0.000 1.898 140 A HA -0.034 4.292 4.320 0.011 0.000 0.216 140 A C 2.113 179.694 177.584 -0.006 0.000 1.181 140 A CA 0.847 52.876 52.037 -0.014 0.000 0.620 140 A CB -0.677 18.340 19.000 0.029 0.000 0.819 140 A HN 0.351 nan 8.150 nan 0.000 0.442 141 L N -1.073 120.008 121.223 -0.237 0.000 2.291 141 L HA -0.096 4.250 4.340 0.011 0.000 0.214 141 L C 2.638 179.557 176.870 0.081 0.000 1.120 141 L CA 0.800 55.444 54.840 -0.326 0.000 0.799 141 L CB -0.227 41.122 42.059 -1.183 0.000 0.925 141 L HN 0.445 nan 8.230 nan 0.000 0.446 142 A N -2.156 120.745 122.820 0.134 0.000 2.275 142 A HA -0.102 4.225 4.320 0.011 0.000 0.212 142 A C 2.015 179.789 177.584 0.316 0.000 1.201 142 A CA 0.071 52.201 52.037 0.155 0.000 0.843 142 A CB -0.686 18.308 19.000 -0.010 0.000 0.873 142 A HN 0.412 nan 8.150 nan 0.000 0.492 143 H N 0.522 119.708 119.070 0.193 0.000 2.387 143 H HA -0.018 4.544 4.556 0.011 0.000 0.299 143 H C 0.580 176.032 175.328 0.205 0.000 1.090 143 H CA 1.259 57.402 56.048 0.159 0.000 1.332 143 H CB 0.282 30.108 29.762 0.106 0.000 1.386 143 H HN 0.204 nan 8.280 nan 0.000 0.516 144 K N 0.728 121.240 120.400 0.187 0.000 2.469 144 K HA 0.025 4.352 4.320 0.011 0.000 0.201 144 K C -0.591 176.122 176.600 0.189 0.000 1.028 144 K CA -0.201 56.134 56.287 0.079 0.000 1.170 144 K CB -0.396 32.152 32.500 0.080 0.000 0.874 144 K HN 0.223 nan 8.250 nan 0.000 0.507 145 Y N 1.780 122.148 120.300 0.113 0.000 2.397 145 Y HA 0.050 4.607 4.550 0.012 0.000 0.335 145 Y C 1.159 177.147 175.900 0.146 0.000 1.213 145 Y CA 0.150 58.327 58.100 0.127 0.000 1.391 145 Y CB 0.471 38.979 38.460 0.080 0.000 1.293 145 Y HN 0.325 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496