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 3mxn_1_B DATA FIRST_RESID 17 DATA SEQUENCE LPRSPPLKVL AEQLRRDAEG GPGAWRLSRA AAGRGPLDLA AVWMQGRVVM DATA SEQUENCE ADRGEARLRD PSGDFSVRGL ERVPRGRPCL VPGKYVMVMG VVQACSPEPC DATA SEQUENCE LQAVKMTDLS DNPIHESMWE LEVEDLHRNI P 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.878 176.870 0.014 0.000 1.165 17 L CA 0.000 54.844 54.840 0.007 0.000 0.813 17 L CB 0.000 42.064 42.059 0.008 0.000 0.961 18 P HA 0.131 nan 4.420 nan 0.000 0.271 18 P C 0.114 177.429 177.300 0.026 0.000 1.216 18 P CA -0.013 63.103 63.100 0.028 0.000 0.776 18 P CB 1.412 33.133 31.700 0.035 0.000 0.881 19 R N 1.572 122.089 120.500 0.028 0.000 2.073 19 R HA -0.021 4.324 4.340 0.009 0.000 0.229 19 R C 0.755 177.072 176.300 0.028 0.000 1.120 19 R CA 0.828 56.943 56.100 0.025 0.000 0.967 19 R CB -0.155 30.159 30.300 0.023 0.000 0.862 19 R HN 0.716 nan 8.270 nan 0.000 0.436 20 S N 1.641 117.362 115.700 0.036 0.000 2.601 20 S HA 0.387 4.862 4.470 0.009 0.000 0.271 20 S C -2.279 172.347 174.600 0.044 0.000 1.305 20 S CA -1.543 56.680 58.200 0.039 0.000 1.022 20 S CB 1.400 64.627 63.200 0.046 0.000 0.940 20 S HN 0.138 nan 8.310 nan 0.000 0.525 21 P HA 0.281 nan 4.420 nan 0.000 0.272 21 P C -2.724 174.624 177.300 0.080 0.000 1.230 21 P CA -1.687 61.449 63.100 0.060 0.000 0.788 21 P CB -0.616 31.120 31.700 0.059 0.000 0.949 22 P HA 0.152 nan 4.420 nan 0.000 0.268 22 P C -0.154 177.282 177.300 0.228 0.000 1.541 22 P CA -0.407 62.786 63.100 0.154 0.000 1.093 22 P CB -0.005 31.782 31.700 0.145 0.000 1.551 23 L N 3.861 125.170 121.223 0.143 0.000 2.499 23 L HA 0.046 4.391 4.340 0.009 0.000 0.273 23 L C 0.546 177.502 176.870 0.143 0.000 1.195 23 L CA 0.416 55.311 54.840 0.092 0.000 0.882 23 L CB -0.015 42.071 42.059 0.044 0.000 1.133 23 L HN 0.188 nan 8.230 nan 0.000 0.483 24 K N 5.102 125.529 120.400 0.045 0.000 2.412 24 K HA 0.412 4.738 4.320 0.009 0.000 0.284 24 K C -0.708 175.926 176.600 0.056 0.000 1.046 24 K CA -0.126 56.155 56.287 -0.009 0.000 0.999 24 K CB 0.504 32.762 32.500 -0.403 0.000 0.941 24 K HN 0.570 nan 8.250 nan 0.000 0.474 25 V N 0.786 120.756 119.914 0.094 0.000 3.049 25 V HA 0.512 4.637 4.120 0.009 0.000 0.309 25 V C -0.718 175.370 176.094 -0.010 0.000 1.148 25 V CA -1.315 60.990 62.300 0.009 0.000 0.990 25 V CB 1.480 33.305 31.823 0.003 0.000 1.039 25 V HN 0.569 nan 8.190 nan 0.000 0.430 26 L N 2.498 123.660 121.223 -0.102 0.000 2.379 26 L HA 0.656 5.001 4.340 0.009 0.000 0.269 26 L C 1.949 178.774 176.870 -0.075 0.000 1.084 26 L CA -0.024 54.791 54.840 -0.041 0.000 0.802 26 L CB 1.664 43.679 42.059 -0.075 0.000 1.175 26 L HN 0.983 nan 8.230 nan 0.000 0.448 27 A N 1.634 124.427 122.820 -0.045 0.000 1.927 27 A HA -0.239 4.086 4.320 0.009 0.000 0.220 27 A C 2.015 179.583 177.584 -0.026 0.000 1.185 27 A CA 2.120 54.135 52.037 -0.037 0.000 0.639 27 A CB -0.731 18.341 19.000 0.122 0.000 0.820 27 A HN 0.958 nan 8.150 nan 0.000 0.451 28 E N -0.281 119.910 120.200 -0.014 0.000 2.118 28 E HA -0.309 4.047 4.350 0.009 0.000 0.195 28 E C 1.947 178.516 176.600 -0.053 0.000 0.992 28 E CA 1.459 57.844 56.400 -0.025 0.000 0.804 28 E CB -0.500 29.186 29.700 -0.024 0.000 0.741 28 E HN 0.785 nan 8.360 nan 0.000 0.458 29 Q N 0.625 120.373 119.800 -0.086 0.000 2.084 29 Q HA -0.098 4.247 4.340 0.009 0.000 0.202 29 Q C 2.468 178.420 176.000 -0.080 0.000 0.978 29 Q CA 1.603 57.344 55.803 -0.104 0.000 0.844 29 Q CB -0.116 28.525 28.738 -0.162 0.000 0.898 29 Q HN 0.393 nan 8.270 nan 0.000 0.426 30 L N -0.043 121.125 121.223 -0.092 0.000 2.027 30 L HA -0.151 4.194 4.340 0.009 0.000 0.206 30 L C 2.659 179.483 176.870 -0.078 0.000 1.074 30 L CA 1.067 55.840 54.840 -0.111 0.000 0.745 30 L CB -0.425 41.535 42.059 -0.165 0.000 0.898 30 L HN 0.180 nan 8.230 nan 0.000 0.433 31 R N 0.091 120.559 120.500 -0.053 0.000 2.096 31 R HA -0.178 4.168 4.340 0.009 0.000 0.235 31 R C 2.463 178.758 176.300 -0.007 0.000 1.127 31 R CA 1.600 57.686 56.100 -0.023 0.000 0.968 31 R CB 0.020 30.317 30.300 -0.004 0.000 0.861 31 R HN 0.236 nan 8.270 nan 0.000 0.440 32 R N -1.059 119.433 120.500 -0.014 0.000 2.221 32 R HA 0.016 4.361 4.340 0.009 0.000 0.195 32 R C 0.401 176.702 176.300 0.001 0.000 0.956 32 R CA 0.810 56.907 56.100 -0.005 0.000 1.064 32 R CB 0.575 30.867 30.300 -0.013 0.000 1.049 32 R HN 0.156 nan 8.270 nan 0.000 0.534 33 D N 0.354 120.749 120.400 -0.008 0.000 2.407 33 D HA 0.162 4.807 4.640 0.009 0.000 0.208 33 D C -0.167 176.152 176.300 0.031 0.000 1.083 33 D CA 0.106 54.107 54.000 0.002 0.000 0.844 33 D CB 1.008 41.794 40.800 -0.023 0.000 0.967 33 D HN 0.193 nan 8.370 nan 0.000 0.506 34 A N 0.987 123.832 122.820 0.042 0.000 2.388 34 A HA 0.400 4.726 4.320 0.009 0.000 0.257 34 A C 0.315 178.005 177.584 0.177 0.000 1.095 34 A CA 0.010 52.110 52.037 0.105 0.000 0.791 34 A CB 0.832 19.866 19.000 0.057 0.000 1.029 34 A HN -0.060 nan 8.150 nan 0.000 0.489 35 E N 0.221 120.553 120.200 0.220 0.000 2.393 35 E HA 0.657 5.012 4.350 0.009 0.000 0.265 35 E C 0.505 177.212 176.600 0.178 0.000 0.941 35 E CA -0.310 56.195 56.400 0.175 0.000 0.801 35 E CB 1.856 31.611 29.700 0.092 0.000 1.313 35 E HN 1.412 nan 8.360 nan 0.000 0.435 36 G N -0.339 108.477 108.800 0.027 0.000 2.496 36 G HA2 0.131 4.097 3.960 0.009 0.000 0.243 36 G HA3 0.131 4.097 3.960 0.009 0.000 0.243 36 G C 0.159 174.804 174.900 -0.425 0.000 1.176 36 G CA -0.329 44.679 45.100 -0.153 0.000 0.940 36 G HN 1.073 nan 8.290 nan 0.000 0.573 37 G N -1.560 106.667 108.800 -0.955 0.000 2.490 37 G HA2 0.714 4.680 3.960 0.009 0.000 0.308 37 G HA3 0.714 4.680 3.960 0.009 0.000 0.308 37 G C -3.411 170.431 174.900 -1.763 0.000 1.286 37 G CA 0.204 44.403 45.100 -1.501 0.000 0.825 37 G HN 0.809 nan 8.290 nan 0.000 0.479 38 P HA 0.210 nan 4.420 nan 0.000 0.257 38 P C 1.037 178.137 177.300 -0.334 0.000 1.162 38 P CA 2.259 65.138 63.100 -0.368 0.000 0.762 38 P CB 0.527 32.173 31.700 -0.091 0.000 0.753 39 G N 3.048 111.742 108.800 -0.176 0.000 2.184 39 G HA2 -0.180 3.785 3.960 0.009 0.000 0.264 39 G HA3 -0.180 3.785 3.960 0.009 0.000 0.264 39 G C 0.478 175.302 174.900 -0.127 0.000 0.975 39 G CA 0.171 45.221 45.100 -0.083 0.000 0.642 39 G HN 0.880 nan 8.290 nan 0.000 0.536 40 A N -1.058 121.586 122.820 -0.294 0.000 2.958 40 A HA 0.554 4.880 4.320 0.009 0.000 0.214 40 A C -0.082 177.376 177.584 -0.210 0.000 0.902 40 A CA -0.290 51.627 52.037 -0.201 0.000 1.136 40 A CB -0.220 18.668 19.000 -0.187 0.000 1.250 40 A HN 0.531 nan 8.150 nan 0.000 0.497 41 W N 0.821 122.129 121.300 0.013 0.000 2.238 41 W HA 0.581 5.246 4.660 0.009 0.000 0.321 41 W C 0.834 177.362 176.519 0.015 0.000 1.293 41 W CA 0.008 57.361 57.345 0.015 0.000 1.204 41 W CB 0.611 30.081 29.460 0.017 0.000 1.167 41 W HN 0.278 nan 8.180 nan 0.000 0.553 42 R N 2.407 123.070 120.500 0.272 0.000 2.621 42 R HA 0.491 4.836 4.340 0.009 0.000 0.292 42 R C -1.496 174.892 176.300 0.146 0.000 0.969 42 R CA -1.496 54.699 56.100 0.158 0.000 0.887 42 R CB 1.998 32.356 30.300 0.097 0.000 1.180 42 R HN 0.303 nan 8.270 nan 0.000 0.450 43 L N 1.831 123.117 121.223 0.105 0.000 2.257 43 L HA 0.280 4.625 4.340 0.009 0.000 0.290 43 L C -0.046 176.857 176.870 0.055 0.000 1.044 43 L CA 0.199 55.083 54.840 0.073 0.000 0.810 43 L CB 1.644 43.744 42.059 0.069 0.000 1.193 43 L HN 0.557 nan 8.230 nan 0.000 0.425 44 S N 4.829 120.554 115.700 0.042 0.000 2.531 44 S HA 0.316 4.791 4.470 0.009 0.000 0.279 44 S C 0.777 175.387 174.600 0.016 0.000 1.305 44 S CA -0.112 58.106 58.200 0.029 0.000 1.058 44 S CB 0.187 63.402 63.200 0.025 0.000 0.899 44 S HN 0.751 nan 8.310 nan 0.000 0.493 45 R N 3.109 123.619 120.500 0.017 0.000 2.629 45 R HA 0.251 4.596 4.340 0.009 0.000 0.408 45 R C 1.640 177.944 176.300 0.007 0.000 1.057 45 R CA 0.220 56.326 56.100 0.011 0.000 1.119 45 R CB 0.011 30.325 30.300 0.024 0.000 1.403 45 R HN 0.675 nan 8.270 nan 0.000 0.576 46 A N 1.415 124.238 122.820 0.006 0.000 1.917 46 A HA -0.213 4.112 4.320 0.009 0.000 0.219 46 A C 2.301 179.885 177.584 0.000 0.000 1.182 46 A CA 2.161 54.201 52.037 0.005 0.000 0.633 46 A CB -0.360 18.644 19.000 0.006 0.000 0.819 46 A HN 0.384 nan 8.150 nan 0.000 0.448 47 A N -0.403 122.415 122.820 -0.003 0.000 1.902 47 A HA 0.208 4.533 4.320 0.009 0.000 0.217 47 A C 2.304 179.883 177.584 -0.008 0.000 1.181 47 A CA 1.856 53.889 52.037 -0.007 0.000 0.623 47 A CB -0.859 18.134 19.000 -0.012 0.000 0.818 47 A HN 1.198 nan 8.150 nan 0.000 0.443 48 A N -1.457 121.358 122.820 -0.008 0.000 2.252 48 A HA 0.401 4.726 4.320 0.009 0.000 0.207 48 A C 1.718 179.301 177.584 -0.002 0.000 1.194 48 A CA 1.137 53.170 52.037 -0.006 0.000 0.809 48 A CB -1.234 17.762 19.000 -0.005 0.000 0.814 48 A HN 1.922 nan 8.150 nan 0.000 0.482 49 G N -0.784 108.016 108.800 -0.001 0.000 2.179 49 G HA2 -0.267 3.698 3.960 0.009 0.000 0.257 49 G HA3 -0.267 3.698 3.960 0.009 0.000 0.257 49 G C 0.239 175.141 174.900 0.003 0.000 1.010 49 G CA 0.642 45.743 45.100 0.001 0.000 0.736 49 G HN 0.686 nan 8.290 nan 0.000 0.513 50 R N -0.865 119.639 120.500 0.006 0.000 2.919 50 R HA 0.660 5.005 4.340 0.009 0.000 0.260 50 R C 0.886 177.194 176.300 0.012 0.000 1.067 50 R CA -0.410 55.696 56.100 0.010 0.000 1.003 50 R CB 1.087 31.395 30.300 0.013 0.000 1.192 50 R HN 0.264 nan 8.270 nan 0.000 0.488 51 G N 0.959 109.767 108.800 0.014 0.000 2.588 51 G HA2 0.351 4.316 3.960 0.009 0.000 0.281 51 G HA3 0.351 4.316 3.960 0.009 0.000 0.281 51 G C -2.421 172.493 174.900 0.023 0.000 1.236 51 G CA -1.093 44.017 45.100 0.016 0.000 0.969 51 G HN 0.247 nan 8.290 nan 0.000 0.504 52 P HA 0.170 nan 4.420 nan 0.000 0.271 52 P C -0.470 176.855 177.300 0.041 0.000 1.216 52 P CA -0.145 62.977 63.100 0.036 0.000 0.776 52 P CB 0.854 32.575 31.700 0.035 0.000 0.881 53 L N 3.850 125.105 121.223 0.054 0.000 2.262 53 L HA 0.245 4.590 4.340 0.009 0.000 0.288 53 L C 0.092 177.005 176.870 0.073 0.000 1.035 53 L CA -0.540 54.335 54.840 0.059 0.000 0.820 53 L CB 0.498 42.600 42.059 0.073 0.000 1.204 53 L HN 0.282 nan 8.230 nan 0.000 0.424 54 D N 6.035 126.474 120.400 0.065 0.000 2.424 54 D HA 0.310 4.955 4.640 0.009 0.000 0.244 54 D C -0.280 176.077 176.300 0.094 0.000 1.134 54 D CA 0.317 54.366 54.000 0.082 0.000 0.881 54 D CB 1.611 42.448 40.800 0.063 0.000 1.191 54 D HN 0.363 nan 8.370 nan 0.000 0.445 55 L N -1.727 119.576 121.223 0.134 0.000 2.445 55 L HA 0.749 5.095 4.340 0.009 0.000 0.262 55 L C -0.526 176.445 176.870 0.168 0.000 0.974 55 L CA -0.782 54.133 54.840 0.124 0.000 0.822 55 L CB 2.251 44.366 42.059 0.094 0.000 1.339 55 L HN 0.364 nan 8.230 nan 0.000 0.409 56 A N 2.363 125.258 122.820 0.124 0.000 1.865 56 A HA 0.849 5.174 4.320 0.009 0.000 0.204 56 A C 0.739 178.371 177.584 0.080 0.000 1.791 56 A CA 0.603 52.722 52.037 0.138 0.000 1.067 56 A CB -0.090 18.982 19.000 0.120 0.000 1.069 56 A HN 1.004 nan 8.150 nan 0.000 0.556 57 A N 0.265 123.124 122.820 0.066 0.000 2.312 57 A HA 0.682 5.007 4.320 0.009 0.000 0.328 57 A C -0.175 177.447 177.584 0.064 0.000 1.158 57 A CA 0.117 52.186 52.037 0.053 0.000 0.821 57 A CB 0.875 19.906 19.000 0.051 0.000 1.170 57 A HN 1.543 nan 8.150 nan 0.000 0.490 58 V N -1.890 118.063 119.914 0.065 0.000 3.078 58 V HA 0.809 4.934 4.120 0.009 0.000 0.311 58 V C -1.212 174.997 176.094 0.192 0.000 1.138 58 V CA -0.896 61.470 62.300 0.111 0.000 1.007 58 V CB 1.898 33.747 31.823 0.044 0.000 1.045 58 V HN 1.080 nan 8.190 nan 0.000 0.432 59 W N 4.705 126.034 121.300 0.049 0.000 2.318 59 W HA 0.846 5.509 4.660 0.004 0.000 0.315 59 W C -1.253 175.348 176.519 0.137 0.000 1.033 59 W CA -1.843 55.547 57.345 0.074 0.000 1.275 59 W CB 1.298 30.847 29.460 0.147 0.000 1.250 59 W HN 0.749 nan 8.180 nan 0.000 0.421 60 M N 4.656 124.472 119.600 0.361 0.000 2.690 60 M HA 0.457 4.942 4.480 0.009 0.000 0.302 60 M C -0.503 175.722 176.300 -0.124 0.000 1.234 60 M CA -0.779 54.590 55.300 0.116 0.000 0.853 60 M CB 2.972 35.350 32.600 -0.370 0.000 1.748 60 M HN 0.286 nan 8.290 nan 0.000 0.469 61 Q N -0.074 119.497 119.800 -0.382 0.000 2.379 61 Q HA 0.831 5.176 4.340 0.009 0.000 0.278 61 Q C -0.858 175.003 176.000 -0.231 0.000 1.068 61 Q CA -0.951 54.459 55.803 -0.655 0.000 0.816 61 Q CB 3.255 31.085 28.738 -1.512 0.000 1.387 61 Q HN 0.970 nan 8.270 nan 0.000 0.413 62 G N 0.707 109.257 108.800 -0.418 0.000 0.000 62 G HA2 0.292 4.257 3.960 0.009 0.000 0.000 62 G HA3 0.292 4.257 3.960 0.009 0.000 0.000 62 G C -1.597 173.176 174.900 -0.211 0.000 0.000 62 G CA -0.911 44.123 45.100 -0.110 0.000 0.000 62 G HN 0.223 nan 8.290 nan 0.000 0.000 63 R N 0.033 120.570 120.500 0.062 0.000 2.340 63 R HA 0.398 4.743 4.340 0.009 0.000 0.300 63 R C 0.074 176.331 176.300 -0.072 0.000 1.069 63 R CA -0.456 55.680 56.100 0.060 0.000 0.984 63 R CB 1.550 31.925 30.300 0.124 0.000 1.003 63 R HN 0.313 nan 8.270 nan 0.000 0.459 64 V N 4.487 124.352 119.914 -0.082 0.000 2.485 64 V HA -0.036 4.089 4.120 0.009 0.000 0.287 64 V C 1.504 177.554 176.094 -0.074 0.000 1.022 64 V CA 0.174 62.408 62.300 -0.109 0.000 1.067 64 V CB 1.007 32.775 31.823 -0.091 0.000 0.967 64 V HN 0.583 nan 8.190 nan 0.000 0.479 65 V N 4.722 124.580 119.914 -0.094 0.000 2.672 65 V HA 0.217 4.342 4.120 0.009 0.000 0.242 65 V C 0.602 176.662 176.094 -0.057 0.000 1.059 65 V CA 1.151 63.412 62.300 -0.064 0.000 1.081 65 V CB -0.027 31.755 31.823 -0.068 0.000 0.752 65 V HN 0.742 nan 8.190 nan 0.000 0.472 66 M N -0.783 118.774 119.600 -0.072 0.000 2.433 66 M HA 0.694 5.179 4.480 0.009 0.000 0.290 66 M C -1.467 174.794 176.300 -0.065 0.000 1.173 66 M CA -0.306 54.960 55.300 -0.058 0.000 0.905 66 M CB 2.790 35.360 32.600 -0.051 0.000 1.692 66 M HN 0.129 nan 8.290 nan 0.000 0.462 67 A N 1.941 124.731 122.820 -0.050 0.000 2.408 67 A HA 0.743 5.068 4.320 0.009 0.000 0.295 67 A C -1.935 175.628 177.584 -0.036 0.000 1.040 67 A CA -0.473 51.535 52.037 -0.048 0.000 0.707 67 A CB 1.397 20.367 19.000 -0.049 0.000 1.235 67 A HN 0.727 nan 8.150 nan 0.000 0.418 68 D N 1.802 122.182 120.400 -0.033 0.000 2.616 68 D HA 0.506 5.152 4.640 0.009 0.000 0.238 68 D C 0.529 176.815 176.300 -0.023 0.000 1.354 68 D CA 0.224 54.209 54.000 -0.025 0.000 0.970 68 D CB 1.004 41.791 40.800 -0.022 0.000 1.369 68 D HN 1.034 nan 8.370 nan 0.000 0.585 69 R N 1.493 121.981 120.500 -0.020 0.000 3.835 69 R HA -0.214 4.131 4.340 0.009 0.000 0.455 69 R C 0.663 176.950 176.300 -0.022 0.000 0.241 69 R CA 1.383 57.471 56.100 -0.019 0.000 1.439 69 R CB -1.732 28.559 30.300 -0.015 0.000 0.987 69 R HN 0.431 nan 8.270 nan 0.000 0.570 70 G N 0.612 109.400 108.800 -0.020 0.000 3.379 70 G HA2 0.249 4.214 3.960 0.009 0.000 0.253 70 G HA3 0.249 4.214 3.960 0.009 0.000 0.253 70 G C -0.590 174.296 174.900 -0.023 0.000 1.262 70 G CA 0.087 45.175 45.100 -0.022 0.000 0.959 70 G HN 0.461 nan 8.290 nan 0.000 0.524 71 E N -0.501 119.683 120.200 -0.027 0.000 2.238 71 E HA 0.682 5.037 4.350 0.009 0.000 0.267 71 E C -0.707 175.866 176.600 -0.046 0.000 0.887 71 E CA -0.736 55.646 56.400 -0.030 0.000 0.769 71 E CB 2.376 32.063 29.700 -0.023 0.000 1.187 71 E HN 0.168 nan 8.360 nan 0.000 0.416 72 A N 2.423 125.206 122.820 -0.062 0.000 2.556 72 A HA 0.696 5.022 4.320 0.009 0.000 0.294 72 A C -1.188 176.319 177.584 -0.128 0.000 1.091 72 A CA -0.706 51.276 52.037 -0.092 0.000 0.704 72 A CB 1.746 20.681 19.000 -0.108 0.000 1.300 72 A HN 0.572 nan 8.150 nan 0.000 0.406 73 R N 0.821 121.231 120.500 -0.151 0.000 2.387 73 R HA 0.686 5.032 4.340 0.009 0.000 0.314 73 R C -1.684 174.437 176.300 -0.299 0.000 0.958 73 R CA -0.414 55.565 56.100 -0.202 0.000 0.846 73 R CB 0.807 31.031 30.300 -0.126 0.000 1.147 73 R HN 0.594 nan 8.270 nan 0.000 0.447 74 L N 2.732 123.624 121.223 -0.552 0.000 2.319 74 L HA 0.599 4.944 4.340 0.009 0.000 0.267 74 L C -0.482 176.060 176.870 -0.547 0.000 1.011 74 L CA -0.618 53.820 54.840 -0.669 0.000 0.818 74 L CB 1.828 43.212 42.059 -1.125 0.000 1.316 74 L HN 0.544 nan 8.230 nan 0.000 0.432 75 R N 1.017 121.375 120.500 -0.238 0.000 2.483 75 R HA 0.465 4.810 4.340 0.009 0.000 0.303 75 R C -1.472 174.929 176.300 0.169 0.000 0.987 75 R CA -0.523 55.577 56.100 -0.001 0.000 0.881 75 R CB 1.018 31.325 30.300 0.012 0.000 1.177 75 R HN 0.798 nan 8.270 nan 0.000 0.451 76 D N 3.689 124.281 120.400 0.320 0.000 2.487 76 D HA 0.362 5.007 4.640 0.009 0.000 0.262 76 D C -1.868 174.579 176.300 0.245 0.000 1.130 76 D CA -2.006 52.206 54.000 0.353 0.000 1.038 76 D CB 0.887 41.969 40.800 0.470 0.000 1.142 76 D HN 0.175 nan 8.370 nan 0.000 0.575 77 P HA -0.042 nan 4.420 nan 0.000 0.225 77 P C 0.866 178.229 177.300 0.105 0.000 1.148 77 P CA 1.295 64.483 63.100 0.145 0.000 0.779 77 P CB 0.061 31.839 31.700 0.130 0.000 0.780 78 S N -2.611 113.158 115.700 0.115 0.000 2.511 78 S HA 0.472 4.947 4.470 0.009 0.000 0.214 78 S C 0.919 175.569 174.600 0.083 0.000 0.997 78 S CA 0.370 58.614 58.200 0.074 0.000 0.908 78 S CB -0.067 63.160 63.200 0.045 0.000 0.803 78 S HN 0.256 nan 8.310 nan 0.000 0.504 79 G N 0.182 109.056 108.800 0.123 0.000 2.359 79 G HA2 0.318 4.283 3.960 0.009 0.000 0.293 79 G HA3 0.318 4.283 3.960 0.009 0.000 0.293 79 G C -2.457 172.550 174.900 0.179 0.000 1.300 79 G CA -0.770 44.402 45.100 0.120 0.000 0.888 79 G HN 0.157 nan 8.290 nan 0.000 0.541 80 D N -0.204 120.280 120.400 0.140 0.000 2.277 80 D HA 0.783 5.429 4.640 0.009 0.000 0.250 80 D C -0.180 176.260 176.300 0.233 0.000 1.032 80 D CA 0.241 54.309 54.000 0.114 0.000 0.947 80 D CB 1.414 42.227 40.800 0.020 0.000 1.159 80 D HN 0.590 nan 8.370 nan 0.000 0.460 81 F N -1.736 118.213 119.950 -0.001 0.000 2.631 81 F HA 0.594 5.127 4.527 0.008 0.000 0.308 81 F C -0.530 175.258 175.800 -0.020 0.000 1.097 81 F CA -1.285 56.707 58.000 -0.013 0.000 0.952 81 F CB 0.915 39.907 39.000 -0.012 0.000 1.307 81 F HN 0.170 nan 8.300 nan 0.000 0.450 82 S N 1.184 116.940 115.700 0.093 0.000 2.593 82 S HA 0.916 5.391 4.470 0.009 0.000 0.297 82 S C -1.292 173.342 174.600 0.057 0.000 1.112 82 S CA -0.624 57.573 58.200 -0.005 0.000 1.043 82 S CB 1.760 64.961 63.200 0.001 0.000 1.054 82 S HN 0.834 nan 8.310 nan 0.000 0.516 83 V N 2.568 122.480 119.914 -0.002 0.000 2.638 83 V HA 0.622 4.747 4.120 0.009 0.000 0.306 83 V C -0.180 175.912 176.094 -0.003 0.000 1.052 83 V CA -0.776 61.538 62.300 0.022 0.000 0.885 83 V CB 1.774 33.604 31.823 0.012 0.000 0.999 83 V HN 0.994 nan 8.190 nan 0.000 0.424 84 R N 1.825 122.329 120.500 0.007 0.000 2.912 84 R HA 0.728 5.073 4.340 0.009 0.000 0.262 84 R C 0.792 177.091 176.300 -0.001 0.000 1.057 84 R CA -0.416 55.684 56.100 0.000 0.000 0.981 84 R CB 1.741 32.045 30.300 0.007 0.000 1.201 84 R HN 1.089 nan 8.270 nan 0.000 0.484 85 G N 0.536 109.334 108.800 -0.004 0.000 2.147 85 G HA2 -0.248 3.717 3.960 0.009 0.000 0.244 85 G HA3 -0.248 3.717 3.960 0.009 0.000 0.244 85 G C 0.481 175.373 174.900 -0.013 0.000 1.005 85 G CA 0.225 45.322 45.100 -0.006 0.000 0.713 85 G HN 0.474 nan 8.290 nan 0.000 0.515 86 L N 0.645 121.858 121.223 -0.018 0.000 2.376 86 L HA 0.017 4.362 4.340 0.009 0.000 0.219 86 L C 2.793 179.648 176.870 -0.025 0.000 1.133 86 L CA 1.384 56.209 54.840 -0.026 0.000 0.816 86 L CB -0.167 41.873 42.059 -0.033 0.000 0.933 86 L HN 0.541 nan 8.230 nan 0.000 0.449 87 E N 0.906 121.094 120.200 -0.020 0.000 2.338 87 E HA -0.236 4.119 4.350 0.009 0.000 0.197 87 E C 1.779 178.368 176.600 -0.018 0.000 1.007 87 E CA 1.123 57.512 56.400 -0.018 0.000 0.849 87 E CB -0.099 29.592 29.700 -0.014 0.000 0.774 87 E HN 0.473 nan 8.360 nan 0.000 0.506 88 R N 0.808 121.297 120.500 -0.018 0.000 2.265 88 R HA 0.134 4.479 4.340 0.009 0.000 0.194 88 R C 1.056 177.342 176.300 -0.022 0.000 0.931 88 R CA 0.494 56.584 56.100 -0.017 0.000 1.032 88 R CB 0.562 30.854 30.300 -0.013 0.000 0.980 88 R HN 0.175 nan 8.270 nan 0.000 0.497 89 V N 0.118 120.016 119.914 -0.028 0.000 2.953 89 V HA 0.371 4.496 4.120 0.009 0.000 0.304 89 V C -2.292 173.779 176.094 -0.037 0.000 1.073 89 V CA -2.376 59.902 62.300 -0.036 0.000 1.064 89 V CB 0.617 32.414 31.823 -0.044 0.000 1.047 89 V HN -0.083 nan 8.190 nan 0.000 0.478 90 P HA 0.215 nan 4.420 nan 0.000 0.265 90 P C -0.692 176.583 177.300 -0.042 0.000 1.187 90 P CA 0.169 63.245 63.100 -0.041 0.000 0.766 90 P CB 0.139 31.810 31.700 -0.048 0.000 0.820 91 R N 2.176 122.655 120.500 -0.035 0.000 2.565 91 R HA 0.393 4.739 4.340 0.009 0.000 0.286 91 R C 1.093 177.373 176.300 -0.033 0.000 1.256 91 R CA -0.363 55.717 56.100 -0.033 0.000 1.238 91 R CB 0.377 30.661 30.300 -0.026 0.000 1.153 91 R HN 0.577 nan 8.270 nan 0.000 0.553 92 G N 1.192 109.968 108.800 -0.040 0.000 2.504 92 G HA2 0.112 4.078 3.960 0.009 0.000 0.257 92 G HA3 0.112 4.078 3.960 0.009 0.000 0.257 92 G C -0.224 174.657 174.900 -0.032 0.000 1.451 92 G CA -0.814 44.263 45.100 -0.038 0.000 1.059 92 G HN 0.457 nan 8.290 nan 0.000 0.550 93 R N 1.329 121.813 120.500 -0.028 0.000 2.504 93 R HA 0.047 4.392 4.340 0.009 0.000 0.291 93 R C -2.033 174.251 176.300 -0.027 0.000 0.974 93 R CA -0.614 55.473 56.100 -0.022 0.000 1.077 93 R CB -0.048 30.242 30.300 -0.016 0.000 0.926 93 R HN 0.298 nan 8.270 nan 0.000 0.407 94 P HA -0.052 nan 4.420 nan 0.000 0.264 94 P C 0.343 177.626 177.300 -0.028 0.000 1.193 94 P CA 0.032 63.116 63.100 -0.026 0.000 0.763 94 P CB 0.480 32.168 31.700 -0.020 0.000 0.810 95 C N 1.271 120.549 119.300 -0.037 0.000 3.911 95 C HA 0.309 4.774 4.460 0.009 0.000 0.318 95 C C 1.010 175.972 174.990 -0.048 0.000 1.643 95 C CA -0.455 58.539 59.018 -0.041 0.000 1.845 95 C CB -1.077 26.632 27.740 -0.052 0.000 2.981 95 C HN 0.424 nan 8.230 nan 0.000 0.656 96 L N 2.960 124.155 121.223 -0.046 0.000 2.511 96 L HA 0.351 4.697 4.340 0.009 0.000 0.239 96 L C -0.717 176.129 176.870 -0.039 0.000 1.400 96 L CA 0.483 55.294 54.840 -0.048 0.000 1.226 96 L CB -0.132 41.900 42.059 -0.045 0.000 1.475 96 L HN 0.320 nan 8.230 nan 0.000 0.428 97 V N 1.276 121.167 119.914 -0.037 0.000 2.623 97 V HA 0.343 4.468 4.120 0.009 0.000 0.304 97 V C -2.265 173.812 176.094 -0.028 0.000 1.054 97 V CA -1.924 60.360 62.300 -0.027 0.000 0.882 97 V CB 2.042 33.854 31.823 -0.018 0.000 1.002 97 V HN 0.255 nan 8.190 nan 0.000 0.424 98 P HA 0.217 nan 4.420 nan 0.000 0.262 98 P C 1.019 178.313 177.300 -0.009 0.000 1.182 98 P CA 1.770 64.856 63.100 -0.023 0.000 0.761 98 P CB 0.526 32.214 31.700 -0.020 0.000 0.795 99 G N 2.049 110.847 108.800 -0.002 0.000 2.254 99 G HA2 -0.191 3.774 3.960 0.009 0.000 0.225 99 G HA3 -0.191 3.774 3.960 0.009 0.000 0.225 99 G C 0.160 175.083 174.900 0.039 0.000 1.003 99 G CA -0.411 44.700 45.100 0.018 0.000 0.622 99 G HN 0.483 nan 8.290 nan 0.000 0.507 100 K N 0.227 120.641 120.400 0.024 0.000 2.382 100 K HA 0.326 4.651 4.320 0.009 0.000 0.275 100 K C -0.643 176.001 176.600 0.073 0.000 1.009 100 K CA -0.334 55.976 56.287 0.039 0.000 0.970 100 K CB 0.972 33.471 32.500 -0.001 0.000 0.934 100 K HN 0.308 nan 8.250 nan 0.000 0.479 101 Y N 2.434 122.719 120.300 -0.025 0.000 2.328 101 Y HA 0.316 4.870 4.550 0.007 0.000 0.337 101 Y C -0.334 175.531 175.900 -0.058 0.000 1.008 101 Y CA -0.658 57.423 58.100 -0.031 0.000 1.129 101 Y CB 0.835 39.293 38.460 -0.003 0.000 1.185 101 Y HN 0.303 nan 8.280 nan 0.000 0.476 102 V N 4.669 124.223 119.914 -0.600 0.000 3.130 102 V HA 0.673 4.798 4.120 0.009 0.000 0.310 102 V C -0.738 175.043 176.094 -0.522 0.000 1.158 102 V CA -1.339 60.711 62.300 -0.417 0.000 1.029 102 V CB 1.925 33.603 31.823 -0.242 0.000 1.057 102 V HN 0.897 nan 8.190 nan 0.000 0.436 103 M N 2.111 121.498 119.600 -0.355 0.000 2.472 103 M HA 0.940 5.425 4.480 0.009 0.000 0.331 103 M C -1.365 174.807 176.300 -0.213 0.000 1.170 103 M CA -0.587 54.532 55.300 -0.302 0.000 1.009 103 M CB 2.006 34.433 32.600 -0.288 0.000 1.672 103 M HN 0.437 nan 8.290 nan 0.000 0.453 104 V N 3.553 123.388 119.914 -0.132 0.000 2.588 104 V HA 0.478 4.603 4.120 0.009 0.000 0.304 104 V C -0.604 175.432 176.094 -0.096 0.000 1.042 104 V CA -0.660 61.592 62.300 -0.080 0.000 0.877 104 V CB 1.931 33.785 31.823 0.052 0.000 0.996 104 V HN 1.046 nan 8.190 nan 0.000 0.425 105 M N 4.154 123.671 119.600 -0.138 0.000 2.113 105 M HA 0.750 5.235 4.480 0.009 0.000 0.352 105 M C 0.035 176.314 176.300 -0.036 0.000 1.170 105 M CA 0.017 55.260 55.300 -0.096 0.000 1.053 105 M CB 0.937 33.444 32.600 -0.154 0.000 1.601 105 M HN 0.837 nan 8.290 nan 0.000 0.459 106 G N 3.174 111.974 108.800 0.001 0.000 2.672 106 G HA2 0.631 4.596 3.960 0.009 0.000 0.292 106 G HA3 0.631 4.596 3.960 0.009 0.000 0.292 106 G C -1.880 173.027 174.900 0.012 0.000 1.375 106 G CA -0.581 44.524 45.100 0.009 0.000 0.890 106 G HN 0.569 nan 8.290 nan 0.000 0.476 107 V N 0.785 120.708 119.914 0.016 0.000 2.394 107 V HA 0.318 4.443 4.120 0.009 0.000 0.282 107 V C 0.360 176.459 176.094 0.009 0.000 1.031 107 V CA -0.652 61.664 62.300 0.026 0.000 0.881 107 V CB 1.520 33.369 31.823 0.043 0.000 0.982 107 V HN 0.539 nan 8.190 nan 0.000 0.451 108 V N 6.016 125.914 119.914 -0.027 0.000 2.479 108 V HA 0.086 4.211 4.120 0.009 0.000 0.281 108 V C 0.944 177.004 176.094 -0.058 0.000 1.031 108 V CA 0.128 62.335 62.300 -0.154 0.000 1.038 108 V CB 1.017 32.602 31.823 -0.396 0.000 0.981 108 V HN 0.927 nan 8.190 nan 0.000 0.478 109 Q N 3.351 123.125 119.800 -0.044 0.000 2.394 109 Q HA 0.419 4.765 4.340 0.009 0.000 0.218 109 Q C 0.550 176.623 176.000 0.122 0.000 0.907 109 Q CA 0.880 56.742 55.803 0.098 0.000 0.919 109 Q CB 1.037 29.817 28.738 0.072 0.000 1.051 109 Q HN 0.860 nan 8.270 nan 0.000 0.538 110 A N -1.254 121.498 122.820 -0.113 0.000 2.594 110 A HA 0.516 4.841 4.320 0.009 0.000 0.295 110 A C -0.157 177.201 177.584 -0.377 0.000 1.071 110 A CA -0.557 51.395 52.037 -0.141 0.000 0.685 110 A CB 0.743 19.757 19.000 0.023 0.000 1.285 110 A HN 0.146 nan 8.150 nan 0.000 0.405 111 C N -0.412 118.660 119.300 -0.380 0.000 2.735 111 C HA 0.582 5.047 4.460 0.009 0.000 0.444 111 C C 1.171 176.101 174.990 -0.099 0.000 1.331 111 C CA 0.815 59.647 59.018 -0.310 0.000 2.225 111 C CB 0.247 27.745 27.740 -0.403 0.000 2.917 111 C HN 0.890 nan 8.230 nan 0.000 0.567 112 S N 0.433 116.122 115.700 -0.018 0.000 2.536 112 S HA 0.523 4.999 4.470 0.009 0.000 0.287 112 S C -1.894 172.731 174.600 0.041 0.000 1.101 112 S CA -0.628 57.586 58.200 0.022 0.000 0.950 112 S CB 1.563 64.791 63.200 0.047 0.000 1.056 112 S HN 0.295 nan 8.310 nan 0.000 0.481 113 P HA 0.172 nan 4.420 nan 0.000 0.231 113 P C -0.221 177.094 177.300 0.024 0.000 1.168 113 P CA 0.501 63.618 63.100 0.028 0.000 0.779 113 P CB 0.239 31.955 31.700 0.028 0.000 0.844 114 E N 0.687 120.902 120.200 0.024 0.000 2.246 114 E HA 0.375 4.731 4.350 0.009 0.000 0.266 114 E C -2.852 173.761 176.600 0.023 0.000 0.880 114 E CA -2.834 53.586 56.400 0.033 0.000 0.762 114 E CB 2.306 32.029 29.700 0.038 0.000 1.180 114 E HN -0.119 nan 8.360 nan 0.000 0.416 115 P HA 0.026 nan 4.420 nan 0.000 0.268 115 P C -0.972 176.355 177.300 0.045 0.000 1.205 115 P CA -0.323 62.767 63.100 -0.016 0.000 0.771 115 P CB 0.583 32.264 31.700 -0.031 0.000 0.858 116 C N 5.465 124.758 119.300 -0.011 0.000 2.482 116 C HA 0.651 5.116 4.460 0.009 0.000 0.317 116 C C -1.116 173.878 174.990 0.006 0.000 1.197 116 C CA -0.546 58.488 59.018 0.027 0.000 1.432 116 C CB -0.546 27.206 27.740 0.020 0.000 2.062 116 C HN 0.447 nan 8.230 nan 0.000 0.471 117 L N 4.345 125.597 121.223 0.049 0.000 2.342 117 L HA 0.561 4.907 4.340 0.009 0.000 0.271 117 L C -0.516 176.374 176.870 0.034 0.000 1.008 117 L CA -0.503 54.357 54.840 0.033 0.000 0.818 117 L CB 1.637 43.732 42.059 0.060 0.000 1.296 117 L HN 0.569 nan 8.230 nan 0.000 0.427 118 Q N 1.981 121.797 119.800 0.026 0.000 2.322 118 Q HA 0.509 4.855 4.340 0.009 0.000 0.256 118 Q C -0.407 175.601 176.000 0.015 0.000 0.960 118 Q CA -0.211 55.605 55.803 0.022 0.000 0.934 118 Q CB 1.623 30.377 28.738 0.027 0.000 1.200 118 Q HN 0.657 nan 8.270 nan 0.000 0.435 119 A N 3.681 126.506 122.820 0.007 0.000 2.440 119 A HA 0.312 4.637 4.320 0.009 0.000 0.251 119 A C 0.347 177.922 177.584 -0.015 0.000 1.089 119 A CA -0.376 51.658 52.037 -0.005 0.000 0.779 119 A CB 0.620 19.612 19.000 -0.013 0.000 1.022 119 A HN 0.754 nan 8.150 nan 0.000 0.492 120 V N 2.236 122.134 119.914 -0.027 0.000 2.690 120 V HA 0.146 4.271 4.120 0.009 0.000 0.240 120 V C 0.817 176.877 176.094 -0.056 0.000 1.078 120 V CA 1.375 63.653 62.300 -0.036 0.000 1.102 120 V CB -0.295 31.505 31.823 -0.037 0.000 0.800 120 V HN 0.810 nan 8.190 nan 0.000 0.479 121 K N 0.104 120.457 120.400 -0.077 0.000 2.469 121 K HA 0.651 4.977 4.320 0.009 0.000 0.254 121 K C -1.136 175.402 176.600 -0.104 0.000 0.939 121 K CA -0.442 55.786 56.287 -0.099 0.000 0.812 121 K CB 2.862 35.279 32.500 -0.139 0.000 1.301 121 K HN 0.092 nan 8.250 nan 0.000 0.433 122 M N 2.154 121.694 119.600 -0.102 0.000 2.213 122 M HA 0.316 4.801 4.480 0.009 0.000 0.286 122 M C -1.532 174.696 176.300 -0.119 0.000 1.008 122 M CA -0.209 55.024 55.300 -0.112 0.000 0.937 122 M CB 1.904 34.452 32.600 -0.088 0.000 1.600 122 M HN 0.797 nan 8.290 nan 0.000 0.450 123 T N -0.308 114.156 114.554 -0.150 0.000 2.906 123 T HA 0.460 4.815 4.350 0.009 0.000 0.295 123 T C -0.940 173.675 174.700 -0.142 0.000 1.061 123 T CA -0.839 61.180 62.100 -0.135 0.000 1.000 123 T CB 1.770 70.553 68.868 -0.142 0.000 1.103 123 T HN 0.586 nan 8.240 nan 0.000 0.486 124 D N 0.780 121.119 120.400 -0.101 0.000 2.351 124 D HA 0.285 4.930 4.640 0.009 0.000 0.251 124 D C 0.209 176.464 176.300 -0.075 0.000 1.137 124 D CA -0.455 53.501 54.000 -0.074 0.000 0.879 124 D CB 0.540 41.319 40.800 -0.034 0.000 1.181 124 D HN 0.569 nan 8.370 nan 0.000 0.448 125 L N 2.556 123.752 121.223 -0.046 0.000 3.168 125 L HA 0.141 4.486 4.340 0.009 0.000 0.277 125 L C 1.520 178.522 176.870 0.219 0.000 1.245 125 L CA -0.127 54.720 54.840 0.011 0.000 1.035 125 L CB 0.388 42.395 42.059 -0.088 0.000 1.399 125 L HN 0.231 nan 8.230 nan 0.000 0.580 126 S N -0.327 115.463 115.700 0.150 0.000 2.436 126 S HA -0.088 4.388 4.470 0.009 0.000 0.228 126 S C 1.262 175.933 174.600 0.118 0.000 1.014 126 S CA 0.748 59.038 58.200 0.150 0.000 0.950 126 S CB 0.060 63.318 63.200 0.097 0.000 0.784 126 S HN 0.410 nan 8.310 nan 0.000 0.504 127 D N 1.702 122.169 120.400 0.111 0.000 2.178 127 D HA 0.004 4.649 4.640 0.009 0.000 0.202 127 D C 0.655 177.007 176.300 0.087 0.000 0.974 127 D CA 0.889 54.940 54.000 0.085 0.000 0.841 127 D CB -0.197 40.646 40.800 0.071 0.000 0.953 127 D HN 0.202 nan 8.370 nan 0.000 0.478 128 N N 0.282 119.067 118.700 0.141 0.000 2.476 128 N HA 0.111 4.856 4.740 0.009 0.000 0.257 128 N C -2.025 173.513 175.510 0.047 0.000 0.970 128 N CA -1.884 51.209 53.050 0.071 0.000 0.938 128 N CB 2.016 40.513 38.487 0.016 0.000 1.144 128 N HN -0.180 nan 8.380 nan 0.000 0.500 129 P HA -0.076 nan 4.420 nan 0.000 0.223 129 P C 1.467 178.732 177.300 -0.058 0.000 1.151 129 P CA 0.459 63.541 63.100 -0.031 0.000 0.787 129 P CB 0.528 32.209 31.700 -0.032 0.000 0.788 130 I N 0.066 120.583 120.570 -0.088 0.000 2.264 130 I HA -0.226 3.949 4.170 0.009 0.000 0.248 130 I C 2.550 178.634 176.117 -0.055 0.000 1.111 130 I CA 1.400 62.641 61.300 -0.098 0.000 1.382 130 I CB -1.810 36.108 38.000 -0.138 0.000 1.060 130 I HN 0.115 nan 8.210 nan 0.000 0.418 131 H N 0.663 119.767 119.070 0.057 0.000 2.289 131 H HA -0.219 4.342 4.556 0.008 0.000 0.296 131 H C 2.164 177.547 175.328 0.091 0.000 1.091 131 H CA 1.972 58.103 56.048 0.139 0.000 1.274 131 H CB -0.321 29.576 29.762 0.226 0.000 1.364 131 H HN 0.454 nan 8.280 nan 0.000 0.490 132 E N 0.654 120.793 120.200 -0.102 0.000 2.110 132 E HA -0.114 4.241 4.350 0.009 0.000 0.193 132 E C 2.096 178.655 176.600 -0.068 0.000 0.988 132 E CA 1.149 57.265 56.400 -0.474 0.000 0.804 132 E CB 0.172 29.278 29.700 -0.989 0.000 0.745 132 E HN 0.214 nan 8.360 nan 0.000 0.458 133 S N -0.128 115.550 115.700 -0.037 0.000 2.481 133 S HA 0.014 4.490 4.470 0.009 0.000 0.231 133 S C 1.635 176.268 174.600 0.055 0.000 0.996 133 S CA 0.620 58.822 58.200 0.004 0.000 0.942 133 S CB 0.054 63.243 63.200 -0.018 0.000 0.768 133 S HN 0.322 nan 8.310 nan 0.000 0.520 134 M N -0.485 119.180 119.600 0.109 0.000 2.492 134 M HA 0.110 4.595 4.480 0.009 0.000 0.255 134 M C 1.673 178.082 176.300 0.182 0.000 1.139 134 M CA 0.155 55.528 55.300 0.121 0.000 1.096 134 M CB 0.016 32.689 32.600 0.122 0.000 1.360 134 M HN 0.509 nan 8.290 nan 0.000 0.480 135 W N 2.189 123.523 121.300 0.057 0.000 2.354 135 W HA -0.212 4.452 4.660 0.006 0.000 0.315 135 W C 1.424 177.949 176.519 0.009 0.000 1.206 135 W CA 1.708 59.091 57.345 0.064 0.000 1.290 135 W CB -0.136 29.431 29.460 0.179 0.000 1.152 135 W HN 0.214 nan 8.180 nan 0.000 0.489 136 E N 0.546 120.694 120.200 -0.087 0.000 2.085 136 E HA -0.265 4.091 4.350 0.009 0.000 0.194 136 E C 2.229 178.685 176.600 -0.241 0.000 0.994 136 E CA 1.839 58.099 56.400 -0.233 0.000 0.801 136 E CB -0.598 29.058 29.700 -0.073 0.000 0.743 136 E HN 0.369 nan 8.360 nan 0.000 0.453 137 L N 0.789 121.931 121.223 -0.136 0.000 2.046 137 L HA -0.202 4.143 4.340 0.009 0.000 0.208 137 L C 2.367 179.137 176.870 -0.167 0.000 1.077 137 L CA 1.236 56.006 54.840 -0.117 0.000 0.747 137 L CB -0.357 41.668 42.059 -0.056 0.000 0.896 137 L HN 0.103 nan 8.230 nan 0.000 0.432 138 E N -0.327 119.750 120.200 -0.204 0.000 2.085 138 E HA -0.208 4.148 4.350 0.009 0.000 0.194 138 E C 2.266 178.623 176.600 -0.405 0.000 0.994 138 E CA 1.481 57.721 56.400 -0.267 0.000 0.801 138 E CB -0.079 29.478 29.700 -0.238 0.000 0.743 138 E HN 0.277 nan 8.360 nan 0.000 0.453 139 V N 1.203 120.751 119.914 -0.610 0.000 2.307 139 V HA -0.258 3.868 4.120 0.009 0.000 0.245 139 V C 2.353 178.335 176.094 -0.187 0.000 1.045 139 V CA 2.012 64.008 62.300 -0.507 0.000 1.024 139 V CB -0.481 30.930 31.823 -0.687 0.000 0.651 139 V HN 0.298 nan 8.190 nan 0.000 0.449 140 E N 0.222 120.300 120.200 -0.203 0.000 2.058 140 E HA -0.323 4.032 4.350 0.009 0.000 0.194 140 E C 1.949 178.508 176.600 -0.068 0.000 0.997 140 E CA 1.927 58.259 56.400 -0.113 0.000 0.801 140 E CB -0.143 29.489 29.700 -0.113 0.000 0.746 140 E HN 0.716 nan 8.360 nan 0.000 0.450 141 D N -0.068 120.273 120.400 -0.099 0.000 2.117 141 D HA -0.157 4.488 4.640 0.009 0.000 0.198 141 D C 2.201 178.451 176.300 -0.084 0.000 0.982 141 D CA 0.959 54.911 54.000 -0.079 0.000 0.828 141 D CB -0.079 40.671 40.800 -0.082 0.000 0.967 141 D HN 0.225 nan 8.370 nan 0.000 0.464 142 L N -0.195 120.952 121.223 -0.126 0.000 2.017 142 L HA -0.185 4.160 4.340 0.009 0.000 0.208 142 L C 2.206 178.963 176.870 -0.189 0.000 1.073 142 L CA 1.473 56.209 54.840 -0.173 0.000 0.745 142 L CB -0.360 41.547 42.059 -0.254 0.000 0.894 142 L HN 0.270 nan 8.230 nan 0.000 0.432 143 H N -0.240 118.756 119.070 -0.125 0.000 2.457 143 H HA -0.066 4.496 4.556 0.009 0.000 0.294 143 H C 2.172 177.458 175.328 -0.070 0.000 1.064 143 H CA 1.101 57.092 56.048 -0.095 0.000 1.330 143 H CB 0.129 29.828 29.762 -0.106 0.000 1.395 143 H HN 0.403 nan 8.280 nan 0.000 0.541 144 R N 0.574 121.085 120.500 0.019 0.000 2.237 144 R HA -0.066 4.279 4.340 0.009 0.000 0.219 144 R C 0.530 176.817 176.300 -0.022 0.000 1.080 144 R CA 0.833 56.930 56.100 -0.005 0.000 0.995 144 R CB 0.051 30.340 30.300 -0.019 0.000 0.875 144 R HN 0.349 nan 8.270 nan 0.000 0.462 145 N N -0.352 118.322 118.700 -0.043 0.000 2.235 145 N HA 0.204 4.949 4.740 0.009 0.000 0.231 145 N C -0.857 174.621 175.510 -0.053 0.000 1.177 145 N CA -0.085 52.938 53.050 -0.045 0.000 0.874 145 N CB 0.928 39.387 38.487 -0.048 0.000 1.097 145 N HN -0.013 nan 8.380 nan 0.000 0.518 146 I N 1.845 122.380 120.570 -0.059 0.000 2.339 146 I HA 0.372 4.547 4.170 0.009 0.000 0.290 146 I C -1.739 174.363 176.117 -0.024 0.000 0.994 146 I CA -2.008 59.259 61.300 -0.054 0.000 1.191 146 I CB 1.112 39.059 38.000 -0.089 0.000 1.343 146 I HN -0.083 nan 8.210 nan 0.000 0.458 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 147 P CB 0.000 31.696 31.700 -0.006 0.000 0.726