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 2btw_1_A DATA FIRST_RESID 29 DATA SEQUENCE LSPNLIGFNS NEGEKLLLTS RSREDFFPLS XQFVTQVNQA YCGVASIIXV DATA SEQUENCE LNSLGINAPE TAQYSPYRVF TQDNFFSNEK TKAVIAPEVV ARQGXTLDEL DATA SEQUENCE GRLIASYGVK VKVNHASDTN IEDFRKQVAE NLKQDGNFVI VNYLRKEIGQ DATA SEQUENCE ERGGHISPLA AYNEQTDRFL IXDVSRYKYP PVWVKTTDLW KAXNTVDSVS DATA SEQUENCE QKTRGFVFVS 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.913 176.870 0.071 0.000 1.165 29 L CA 0.000 54.907 54.840 0.111 0.000 0.813 29 L CB 0.000 42.115 42.059 0.094 0.000 0.961 30 S N 1.795 117.526 115.700 0.051 0.000 2.563 30 S HA 0.180 4.649 4.470 -0.000 0.000 0.284 30 S C -1.435 173.186 174.600 0.035 0.000 1.331 30 S CA -0.726 57.498 58.200 0.040 0.000 1.047 30 S CB 0.437 63.654 63.200 0.028 0.000 0.859 30 S HN 0.592 nan 8.310 nan 0.000 0.514 31 P HA -0.133 nan 4.420 nan 0.000 0.225 31 P C 0.967 178.285 177.300 0.029 0.000 1.148 31 P CA 0.987 64.105 63.100 0.030 0.000 0.779 31 P CB -0.262 31.453 31.700 0.025 0.000 0.780 32 N N 0.126 118.844 118.700 0.029 0.000 2.512 32 N HA -0.065 4.674 4.740 -0.000 0.000 0.183 32 N C 0.458 175.993 175.510 0.042 0.000 1.073 32 N CA 0.472 53.541 53.050 0.033 0.000 0.911 32 N CB -0.440 38.066 38.487 0.032 0.000 0.964 32 N HN 0.244 nan 8.380 nan 0.000 0.447 33 L N 1.051 122.299 121.223 0.042 0.000 2.325 33 L HA 0.499 4.838 4.340 -0.000 0.000 0.278 33 L C -0.183 176.738 176.870 0.086 0.000 1.023 33 L CA -0.823 54.054 54.840 0.061 0.000 0.811 33 L CB 2.132 44.204 42.059 0.022 0.000 1.249 33 L HN -0.107 nan 8.230 nan 0.000 0.431 34 I N 1.961 122.618 120.570 0.144 0.000 2.330 34 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 34 I C 0.805 177.077 176.117 0.258 0.000 1.001 34 I CA -0.296 61.104 61.300 0.167 0.000 1.193 34 I CB 1.549 39.622 38.000 0.121 0.000 1.345 34 I HN 0.626 nan 8.210 nan 0.000 0.461 35 G N 4.145 113.061 108.800 0.193 0.000 2.398 35 G HA2 0.013 3.973 3.960 -0.000 0.000 0.246 35 G HA3 0.013 3.973 3.960 -0.000 0.000 0.246 35 G C 0.327 175.414 174.900 0.311 0.000 1.289 35 G CA -0.218 45.014 45.100 0.220 0.000 0.869 35 G HN 0.665 nan 8.290 nan 0.000 0.543 36 F N 2.355 122.412 119.950 0.178 0.000 2.293 36 F HA -0.099 4.429 4.527 0.001 0.000 0.300 36 F C 2.062 177.947 175.800 0.143 0.000 1.086 36 F CA 0.992 59.106 58.000 0.189 0.000 1.375 36 F CB 0.183 39.231 39.000 0.079 0.000 1.045 36 F HN 0.509 nan 8.300 nan 0.000 0.516 37 N N 0.696 119.472 118.700 0.127 0.000 2.683 37 N HA 0.016 4.756 4.740 -0.000 0.000 0.256 37 N C -0.609 174.897 175.510 -0.006 0.000 1.270 37 N CA 0.624 53.691 53.050 0.027 0.000 0.954 37 N CB -0.736 37.813 38.487 0.103 0.000 1.289 37 N HN 0.284 nan 8.380 nan 0.000 0.508 38 S N -1.468 114.203 115.700 -0.048 0.000 2.607 38 S HA 0.410 4.879 4.470 -0.000 0.000 0.273 38 S C 0.403 174.955 174.600 -0.080 0.000 1.148 38 S CA -0.866 57.313 58.200 -0.036 0.000 0.833 38 S CB 1.186 64.391 63.200 0.008 0.000 1.130 38 S HN -0.076 nan 8.310 nan 0.000 0.470 39 N N 1.411 120.072 118.700 -0.066 0.000 2.104 39 N HA -0.083 4.657 4.740 -0.000 0.000 0.190 39 N C 1.409 176.863 175.510 -0.093 0.000 1.024 39 N CA 1.825 54.827 53.050 -0.080 0.000 0.853 39 N CB -0.519 37.932 38.487 -0.061 0.000 1.008 39 N HN 0.785 nan 8.380 nan 0.000 0.424 40 E N -0.115 120.037 120.200 -0.080 0.000 2.051 40 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 40 E C 2.047 178.559 176.600 -0.146 0.000 0.991 40 E CA 1.159 57.493 56.400 -0.110 0.000 0.799 40 E CB -0.307 29.340 29.700 -0.089 0.000 0.748 40 E HN 0.433 nan 8.360 nan 0.000 0.449 41 G N 0.997 109.765 108.800 -0.053 0.000 2.422 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 41 G C 1.275 176.239 174.900 0.108 0.000 1.140 41 G CA 0.500 45.659 45.100 0.098 0.000 0.775 41 G HN 0.195 nan 8.290 nan 0.000 0.545 42 E N 0.344 120.466 120.200 -0.130 0.000 2.072 42 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 42 E C 2.488 179.027 176.600 -0.100 0.000 0.985 42 E CA 0.849 57.134 56.400 -0.192 0.000 0.801 42 E CB -0.051 29.500 29.700 -0.249 0.000 0.750 42 E HN 0.326 nan 8.360 nan 0.000 0.452 43 K N 0.637 120.954 120.400 -0.139 0.000 2.097 43 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 43 K C 2.130 178.583 176.600 -0.245 0.000 1.049 43 K CA 0.899 57.090 56.287 -0.160 0.000 0.933 43 K CB -0.109 32.299 32.500 -0.153 0.000 0.717 43 K HN 0.097 nan 8.250 nan 0.000 0.442 44 L N 0.551 121.531 121.223 -0.406 0.000 2.127 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 44 L C 2.347 178.876 176.870 -0.568 0.000 1.089 44 L CA 0.567 54.942 54.840 -0.776 0.000 0.757 44 L CB -0.364 40.716 42.059 -1.632 0.000 0.899 44 L HN 0.195 nan 8.230 nan 0.000 0.434 45 L N -0.303 120.885 121.223 -0.059 0.000 2.072 45 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 45 L C 2.254 179.109 176.870 -0.026 0.000 1.079 45 L CA 1.574 56.505 54.840 0.151 0.000 0.752 45 L CB -0.237 41.934 42.059 0.186 0.000 0.906 45 L HN 0.084 nan 8.230 nan 0.000 0.436 46 L N -0.866 120.322 121.223 -0.058 0.000 2.141 46 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 46 L C 2.135 178.972 176.870 -0.056 0.000 1.094 46 L CA 1.518 56.334 54.840 -0.039 0.000 0.763 46 L CB -1.016 41.019 42.059 -0.041 0.000 0.908 46 L HN 0.464 nan 8.230 nan 0.000 0.437 47 T N -4.643 109.843 114.554 -0.115 0.000 3.107 47 T HA 0.040 4.390 4.350 -0.000 0.000 0.249 47 T C 0.924 175.543 174.700 -0.135 0.000 1.096 47 T CA -0.048 61.975 62.100 -0.128 0.000 1.012 47 T CB 0.020 68.785 68.868 -0.172 0.000 0.977 47 T HN 0.128 nan 8.240 nan 0.000 0.527 48 S N 0.782 116.412 115.700 -0.117 0.000 2.565 48 S HA 0.314 4.784 4.470 -0.000 0.000 0.276 48 S C 0.844 175.431 174.600 -0.022 0.000 1.326 48 S CA -0.764 57.382 58.200 -0.090 0.000 1.045 48 S CB 0.717 63.922 63.200 0.009 0.000 0.918 48 S HN 0.462 nan 8.310 nan 0.000 0.505 49 R N 2.015 122.500 120.500 -0.024 0.000 2.393 49 R HA 0.244 4.583 4.340 -0.000 0.000 0.244 49 R C -0.396 175.937 176.300 0.055 0.000 0.920 49 R CA -0.003 56.106 56.100 0.015 0.000 1.076 49 R CB 0.644 30.941 30.300 -0.005 0.000 1.119 49 R HN 0.484 nan 8.270 nan 0.000 0.524 50 S N 0.726 116.477 115.700 0.085 0.000 2.216 50 S HA 0.208 4.678 4.470 -0.000 0.000 0.156 50 S C -0.000 174.690 174.600 0.150 0.000 1.665 50 S CA -0.818 57.458 58.200 0.125 0.000 1.262 50 S CB 0.736 64.050 63.200 0.189 0.000 1.207 50 S HN 0.355 nan 8.310 nan 0.000 0.427 51 R N -0.170 120.419 120.500 0.149 0.000 2.504 51 R HA 0.356 4.696 4.340 -0.000 0.000 0.396 51 R C 0.595 177.038 176.300 0.239 0.000 0.896 51 R CA -0.395 55.804 56.100 0.164 0.000 1.152 51 R CB -0.389 29.992 30.300 0.136 0.000 1.681 51 R HN 0.208 nan 8.270 nan 0.000 0.537 52 E N 1.546 121.880 120.200 0.222 0.000 2.130 52 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 52 E C 0.424 177.178 176.600 0.257 0.000 0.998 52 E CA 1.667 58.227 56.400 0.267 0.000 0.806 52 E CB 0.003 29.769 29.700 0.110 0.000 0.738 52 E HN 0.372 nan 8.360 nan 0.000 0.459 53 D N 0.001 120.481 120.400 0.134 0.000 2.264 53 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 53 D C 1.464 177.859 176.300 0.159 0.000 0.966 53 D CA 0.385 54.476 54.000 0.152 0.000 0.864 53 D CB -0.278 40.577 40.800 0.092 0.000 0.933 53 D HN 0.131 nan 8.370 nan 0.000 0.499 54 F N 0.512 120.418 119.950 -0.074 0.000 2.126 54 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 54 F C 1.698 177.328 175.800 -0.282 0.000 1.096 54 F CA 1.331 59.154 58.000 -0.295 0.000 1.255 54 F CB -0.359 38.335 39.000 -0.509 0.000 0.997 54 F HN -0.138 nan 8.300 nan 0.000 0.479 55 F N 1.217 121.144 119.950 -0.040 0.000 2.031 55 F HA -0.111 4.415 4.527 -0.001 0.000 0.295 55 F C -0.005 175.690 175.800 -0.176 0.000 1.133 55 F CA 1.651 59.587 58.000 -0.106 0.000 1.188 55 F CB -2.454 36.601 39.000 0.091 0.000 0.974 55 F HN -0.024 nan 8.300 nan 0.000 0.473 56 P HA -0.162 nan 4.420 nan 0.000 0.216 56 P C 1.871 179.104 177.300 -0.111 0.000 1.150 56 P CA 1.620 64.748 63.100 0.047 0.000 0.837 56 P CB -0.193 31.616 31.700 0.182 0.000 0.786 57 L N 0.072 121.190 121.223 -0.174 0.000 2.046 57 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 57 L C 2.012 178.649 176.870 -0.388 0.000 1.077 57 L CA 1.117 55.778 54.840 -0.299 0.000 0.747 57 L CB -1.158 40.718 42.059 -0.304 0.000 0.896 57 L HN 0.109 nan 8.230 nan 0.000 0.432 61 F N 2.683 122.555 119.950 -0.130 0.000 2.604 61 F HA 0.207 4.733 4.527 -0.001 0.000 0.393 61 F C 0.280 176.047 175.800 -0.055 0.000 1.043 61 F CA -0.117 57.821 58.000 -0.103 0.000 1.227 61 F CB 0.229 39.168 39.000 -0.103 0.000 1.016 61 F HN -0.161 nan 8.300 nan 0.000 0.556 62 V N 5.390 125.306 119.914 0.002 0.000 3.102 62 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 62 V C -0.581 175.393 176.094 -0.200 0.000 1.135 62 V CA -0.509 61.726 62.300 -0.108 0.000 1.022 62 V CB 2.681 34.499 31.823 -0.007 0.000 1.056 62 V HN 0.769 nan 8.190 nan 0.000 0.436 63 T N 4.684 119.170 114.554 -0.113 0.000 2.771 63 T HA 0.316 4.666 4.350 -0.000 0.000 0.291 63 T C -0.251 174.496 174.700 0.078 0.000 0.954 63 T CA -0.168 61.913 62.100 -0.031 0.000 1.045 63 T CB 0.779 69.668 68.868 0.034 0.000 0.917 63 T HN 0.879 nan 8.240 nan 0.000 0.484 64 Q N 3.146 123.023 119.800 0.128 0.000 2.310 64 Q HA 0.042 4.382 4.340 -0.000 0.000 0.315 64 Q C 0.740 176.864 176.000 0.206 0.000 1.081 64 Q CA -0.317 55.602 55.803 0.193 0.000 0.981 64 Q CB 0.378 29.251 28.738 0.225 0.000 1.184 64 Q HN 0.374 nan 8.270 nan 0.000 0.389 65 V N 2.310 122.330 119.914 0.177 0.000 2.324 65 V HA -0.300 3.819 4.120 -0.000 0.000 0.250 65 V C 0.633 176.747 176.094 0.032 0.000 1.060 65 V CA 2.488 64.821 62.300 0.056 0.000 1.042 65 V CB -1.221 30.557 31.823 -0.074 0.000 0.650 65 V HN 1.098 nan 8.190 nan 0.000 0.450 66 N N -3.066 115.700 118.700 0.110 0.000 3.308 66 N HA 0.171 4.910 4.740 -0.000 0.000 0.276 66 N C 0.176 175.811 175.510 0.208 0.000 1.533 66 N CA -0.479 52.644 53.050 0.121 0.000 0.878 66 N CB 0.743 39.244 38.487 0.024 0.000 1.566 66 N HN -0.218 nan 8.380 nan 0.000 0.546 67 Q N -0.183 119.730 119.800 0.187 0.000 2.124 67 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 67 Q C 1.582 177.689 176.000 0.179 0.000 0.977 67 Q CA 2.511 58.426 55.803 0.186 0.000 0.850 67 Q CB -0.771 28.050 28.738 0.138 0.000 0.901 67 Q HN 0.740 nan 8.270 nan 0.000 0.429 68 A N -1.107 121.819 122.820 0.176 0.000 2.015 68 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 68 A C 1.270 179.024 177.584 0.284 0.000 1.163 68 A CA 1.083 53.236 52.037 0.193 0.000 0.646 68 A CB -0.631 18.480 19.000 0.186 0.000 0.806 68 A HN 0.479 nan 8.150 nan 0.000 0.448 69 Y N 0.157 120.498 120.300 0.068 0.000 2.471 69 Y HA -0.029 4.521 4.550 -0.001 0.000 0.286 69 Y C 2.444 178.356 175.900 0.019 0.000 1.188 69 Y CA -0.477 57.659 58.100 0.060 0.000 1.286 69 Y CB -0.936 37.570 38.460 0.077 0.000 1.072 69 Y HN 0.655 nan 8.280 nan 0.000 0.517 70 C N -2.197 117.164 119.300 0.102 0.000 2.413 70 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 70 C C 2.878 177.776 174.990 -0.153 0.000 1.248 70 C CA 1.166 60.178 59.018 -0.011 0.000 1.742 70 C CB -1.284 26.418 27.740 -0.063 0.000 2.017 70 C HN 0.542 nan 8.230 nan 0.000 0.481 71 G N 0.889 109.582 108.800 -0.179 0.000 2.402 71 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.216 71 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.216 71 G C 1.670 176.367 174.900 -0.339 0.000 1.162 71 G CA 1.397 46.358 45.100 -0.232 0.000 0.777 71 G HN 0.512 nan 8.290 nan 0.000 0.539 72 V N 1.737 121.388 119.914 -0.438 0.000 2.287 72 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 72 V C 3.342 179.156 176.094 -0.466 0.000 1.053 72 V CA 2.050 63.941 62.300 -0.682 0.000 1.027 72 V CB -1.072 30.213 31.823 -0.896 0.000 0.646 72 V HN 0.470 nan 8.190 nan 0.000 0.447 73 A N -0.083 122.600 122.820 -0.228 0.000 1.908 73 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 73 A C 2.490 179.978 177.584 -0.160 0.000 1.181 73 A CA 2.429 54.398 52.037 -0.114 0.000 0.627 73 A CB -0.769 18.231 19.000 -0.000 0.000 0.818 73 A HN 0.526 nan 8.150 nan 0.000 0.445 74 S N -0.151 115.435 115.700 -0.190 0.000 2.356 74 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 74 S C 1.824 176.268 174.600 -0.260 0.000 1.032 74 S CA 1.483 59.571 58.200 -0.188 0.000 1.005 74 S CB -0.514 62.576 63.200 -0.183 0.000 0.867 74 S HN 0.546 nan 8.310 nan 0.000 0.449 75 I N 1.763 122.119 120.570 -0.357 0.000 2.142 75 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 75 I C 1.330 177.165 176.117 -0.470 0.000 1.078 75 I CA 0.555 61.600 61.300 -0.424 0.000 1.343 75 I CB -0.680 36.960 38.000 -0.600 0.000 1.046 75 I HN 0.313 nan 8.210 nan 0.000 0.405 79 L N 1.354 122.213 121.223 -0.606 0.000 2.046 79 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 79 L C 1.933 178.449 176.870 -0.589 0.000 1.077 79 L CA 2.568 56.925 54.840 -0.806 0.000 0.747 79 L CB -1.516 39.538 42.059 -1.675 0.000 0.896 79 L HN 0.480 nan 8.230 nan 0.000 0.432 80 N N -1.231 117.215 118.700 -0.423 0.000 2.149 80 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 80 N C 1.750 177.168 175.510 -0.154 0.000 1.019 80 N CA 1.379 54.349 53.050 -0.134 0.000 0.857 80 N CB -0.072 38.372 38.487 -0.071 0.000 0.997 80 N HN 0.216 nan 8.380 nan 0.000 0.426 81 S N 0.409 115.934 115.700 -0.292 0.000 2.428 81 S HA 0.075 4.545 4.470 -0.000 0.000 0.230 81 S C 1.750 176.292 174.600 -0.097 0.000 1.014 81 S CA 0.552 58.595 58.200 -0.261 0.000 0.957 81 S CB 0.018 62.846 63.200 -0.620 0.000 0.784 81 S HN 0.253 nan 8.310 nan 0.000 0.499 82 L N 0.499 121.648 121.223 -0.124 0.000 2.418 82 L HA 0.167 4.507 4.340 -0.000 0.000 0.218 82 L C 1.718 178.613 176.870 0.041 0.000 1.125 82 L CA 0.496 55.356 54.840 0.034 0.000 0.835 82 L CB -0.494 41.574 42.059 0.015 0.000 0.953 82 L HN 0.484 nan 8.230 nan 0.000 0.454 83 G N 0.605 109.417 108.800 0.021 0.000 2.160 83 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.251 83 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.251 83 G C 0.554 175.515 174.900 0.102 0.000 1.008 83 G CA 0.531 45.671 45.100 0.067 0.000 0.724 83 G HN 0.353 nan 8.290 nan 0.000 0.514 84 I N -0.182 120.462 120.570 0.124 0.000 2.090 84 I HA 0.077 4.247 4.170 -0.000 0.000 0.160 84 I C 1.105 177.343 176.117 0.202 0.000 1.436 84 I CA 0.201 61.599 61.300 0.164 0.000 0.540 84 I CB -0.263 37.851 38.000 0.191 0.000 1.912 84 I HN 0.285 nan 8.210 nan 0.000 1.138 85 N N 1.554 120.403 118.700 0.248 0.000 2.482 85 N HA 0.401 5.141 4.740 -0.000 0.000 0.242 85 N C -0.708 174.896 175.510 0.157 0.000 1.100 85 N CA -0.399 52.768 53.050 0.194 0.000 0.946 85 N CB 0.673 39.270 38.487 0.183 0.000 1.227 85 N HN 0.625 nan 8.380 nan 0.000 0.508 86 A N 3.308 126.138 122.820 0.016 0.000 2.340 86 A HA 0.530 4.850 4.320 -0.000 0.000 0.268 86 A C -2.211 175.165 177.584 -0.346 0.000 1.100 86 A CA -1.333 50.471 52.037 -0.389 0.000 0.803 86 A CB -0.085 18.822 19.000 -0.154 0.000 1.043 86 A HN 0.498 nan 8.150 nan 0.000 0.488 87 P HA 0.139 nan 4.420 nan 0.000 0.267 87 P C -0.593 176.648 177.300 -0.098 0.000 1.200 87 P CA 0.178 63.153 63.100 -0.208 0.000 0.772 87 P CB 0.444 32.024 31.700 -0.200 0.000 0.855 88 E N 1.049 121.225 120.200 -0.041 0.000 2.183 88 E HA 0.340 4.690 4.350 -0.000 0.000 0.250 88 E C -0.516 176.086 176.600 0.004 0.000 0.901 88 E CA -0.405 55.989 56.400 -0.009 0.000 0.741 88 E CB 0.408 30.099 29.700 -0.014 0.000 1.182 88 E HN 0.471 nan 8.360 nan 0.000 0.425 89 T N -0.598 113.971 114.554 0.025 0.000 2.888 89 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 89 T C 1.120 175.830 174.700 0.016 0.000 1.063 89 T CA -0.143 61.969 62.100 0.020 0.000 1.010 89 T CB 1.540 70.424 68.868 0.025 0.000 1.214 89 T HN 0.187 nan 8.240 nan 0.000 0.533 90 A N 0.251 123.068 122.820 -0.006 0.000 1.908 90 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 90 A C 2.330 179.882 177.584 -0.054 0.000 1.181 90 A CA 1.821 53.846 52.037 -0.021 0.000 0.627 90 A CB -1.251 17.733 19.000 -0.026 0.000 0.818 90 A HN 0.773 nan 8.150 nan 0.000 0.445 91 Q N -0.756 118.976 119.800 -0.113 0.000 2.029 91 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 91 Q C 1.019 176.779 176.000 -0.401 0.000 0.999 91 Q CA 2.186 57.797 55.803 -0.320 0.000 0.857 91 Q CB -0.427 28.064 28.738 -0.411 0.000 0.926 91 Q HN 0.762 nan 8.270 nan 0.000 0.415 92 Y N -0.386 119.956 120.300 0.070 0.000 2.531 92 Y HA 0.258 4.808 4.550 -0.001 0.000 0.249 92 Y C 0.558 176.551 175.900 0.154 0.000 1.168 92 Y CA -0.095 58.077 58.100 0.121 0.000 1.226 92 Y CB 0.003 38.538 38.460 0.124 0.000 1.177 92 Y HN -0.036 nan 8.280 nan 0.000 0.527 93 S N 1.900 117.700 115.700 0.167 0.000 2.558 93 S HA 0.022 4.491 4.470 -0.000 0.000 0.288 93 S C -1.147 173.468 174.600 0.025 0.000 1.318 93 S CA -0.890 57.351 58.200 0.067 0.000 1.056 93 S CB 0.811 64.020 63.200 0.015 0.000 0.853 93 S HN 0.229 nan 8.310 nan 0.000 0.505 94 P HA 0.032 nan 4.420 nan 0.000 0.237 94 P C -0.458 176.646 177.300 -0.326 0.000 1.178 94 P CA 0.401 63.341 63.100 -0.267 0.000 0.766 94 P CB -0.148 31.320 31.700 -0.386 0.000 0.876 95 Y N 1.101 121.439 120.300 0.064 0.000 2.346 95 Y HA 0.246 4.795 4.550 -0.000 0.000 0.330 95 Y C 1.419 177.349 175.900 0.051 0.000 1.178 95 Y CA -0.229 57.902 58.100 0.051 0.000 1.331 95 Y CB 0.588 39.075 38.460 0.044 0.000 1.253 95 Y HN -0.255 nan 8.280 nan 0.000 0.529 96 R N 1.888 122.487 120.500 0.165 0.000 2.338 96 R HA 0.708 5.048 4.340 -0.000 0.000 0.317 96 R C -1.432 174.909 176.300 0.068 0.000 0.968 96 R CA -0.861 55.285 56.100 0.076 0.000 0.849 96 R CB 1.912 32.228 30.300 0.027 0.000 1.128 96 R HN 0.500 nan 8.270 nan 0.000 0.448 97 V N 4.497 124.425 119.914 0.023 0.000 3.000 97 V HA 0.412 4.531 4.120 -0.000 0.000 0.300 97 V C -1.558 174.534 176.094 -0.003 0.000 1.251 97 V CA -0.868 61.454 62.300 0.037 0.000 0.972 97 V CB 1.847 33.666 31.823 -0.006 0.000 1.065 97 V HN 0.582 nan 8.190 nan 0.000 0.431 98 F N 3.546 123.487 119.950 -0.016 0.000 2.412 98 F HA 0.725 5.252 4.527 -0.000 0.000 0.348 98 F C 0.842 176.658 175.800 0.027 0.000 1.102 98 F CA 0.391 58.383 58.000 -0.013 0.000 1.196 98 F CB 1.746 40.687 39.000 -0.098 0.000 1.144 98 F HN 0.505 nan 8.300 nan 0.000 0.541 99 T N 1.693 116.395 114.554 0.248 0.000 2.864 99 T HA 0.175 4.525 4.350 -0.000 0.000 0.299 99 T C 0.595 175.436 174.700 0.233 0.000 1.166 99 T CA -0.548 61.683 62.100 0.218 0.000 1.007 99 T CB 2.000 71.022 68.868 0.257 0.000 1.219 99 T HN 0.619 nan 8.240 nan 0.000 0.506 100 Q N 0.298 120.227 119.800 0.214 0.000 2.124 100 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 100 Q C 1.255 177.501 176.000 0.410 0.000 0.977 100 Q CA 1.580 57.558 55.803 0.292 0.000 0.850 100 Q CB -0.011 28.933 28.738 0.342 0.000 0.901 100 Q HN 0.593 nan 8.270 nan 0.000 0.429 101 D N 0.574 121.151 120.400 0.295 0.000 2.178 101 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 101 D C 1.207 177.662 176.300 0.258 0.000 0.974 101 D CA 1.255 55.404 54.000 0.249 0.000 0.841 101 D CB -0.103 40.784 40.800 0.145 0.000 0.953 101 D HN 0.444 nan 8.370 nan 0.000 0.478 102 N N -1.195 117.650 118.700 0.243 0.000 2.236 102 N HA -0.070 4.670 4.740 -0.000 0.000 0.196 102 N C 1.467 177.111 175.510 0.223 0.000 1.114 102 N CA -0.319 52.849 53.050 0.197 0.000 0.859 102 N CB -0.301 38.256 38.487 0.117 0.000 0.982 102 N HN 0.059 nan 8.380 nan 0.000 0.493 103 F N 1.678 121.699 119.950 0.118 0.000 2.161 103 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 103 F C 0.710 176.495 175.800 -0.025 0.000 1.089 103 F CA 1.113 59.126 58.000 0.021 0.000 1.282 103 F CB -0.199 38.703 39.000 -0.164 0.000 1.010 103 F HN -0.063 nan 8.300 nan 0.000 0.485 104 F N 0.269 120.279 119.950 0.101 0.000 2.693 104 F HA 0.095 4.622 4.527 -0.001 0.000 0.303 104 F C 2.295 178.075 175.800 -0.033 0.000 1.143 104 F CA 0.452 58.430 58.000 -0.036 0.000 1.389 104 F CB -0.957 38.092 39.000 0.081 0.000 1.060 104 F HN 0.008 nan 8.300 nan 0.000 0.535 105 S N -1.216 114.536 115.700 0.086 0.000 2.423 105 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 105 S C 1.081 175.660 174.600 -0.036 0.000 1.014 105 S CA 0.256 58.481 58.200 0.042 0.000 0.965 105 S CB -0.491 62.729 63.200 0.033 0.000 0.785 105 S HN 0.349 nan 8.310 nan 0.000 0.495 106 N N 2.501 121.120 118.700 -0.135 0.000 2.438 106 N HA 0.020 4.760 4.740 -0.000 0.000 0.267 106 N C 0.853 176.240 175.510 -0.205 0.000 1.222 106 N CA 0.091 52.963 53.050 -0.297 0.000 0.930 106 N CB 0.516 38.524 38.487 -0.799 0.000 1.083 106 N HN 0.219 nan 8.380 nan 0.000 0.476 107 E N 3.962 124.076 120.200 -0.144 0.000 2.058 107 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 107 E C 1.099 177.646 176.600 -0.088 0.000 0.997 107 E CA 1.313 57.663 56.400 -0.084 0.000 0.801 107 E CB 0.070 29.730 29.700 -0.066 0.000 0.746 107 E HN 0.665 nan 8.360 nan 0.000 0.450 108 K N 0.096 120.414 120.400 -0.135 0.000 2.103 108 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 108 K C 2.229 178.762 176.600 -0.112 0.000 1.048 108 K CA 1.669 57.884 56.287 -0.120 0.000 0.930 108 K CB -0.264 32.145 32.500 -0.152 0.000 0.716 108 K HN 0.127 nan 8.250 nan 0.000 0.444 109 T N 1.351 115.786 114.554 -0.198 0.000 2.708 109 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 109 T C 1.740 176.496 174.700 0.093 0.000 1.037 109 T CA 1.111 63.114 62.100 -0.162 0.000 1.146 109 T CB -0.079 68.501 68.868 -0.479 0.000 0.865 109 T HN 0.230 nan 8.240 nan 0.000 0.435 110 K N 1.068 121.549 120.400 0.135 0.000 2.113 110 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 110 K C 2.550 179.203 176.600 0.087 0.000 1.047 110 K CA 1.248 57.641 56.287 0.176 0.000 0.928 110 K CB -0.277 32.276 32.500 0.088 0.000 0.716 110 K HN 0.332 nan 8.250 nan 0.000 0.446 111 A N 0.656 123.502 122.820 0.043 0.000 2.014 111 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 111 A C 2.230 179.837 177.584 0.038 0.000 1.163 111 A CA 0.880 52.931 52.037 0.024 0.000 0.652 111 A CB -0.258 18.743 19.000 0.001 0.000 0.808 111 A HN 0.056 nan 8.150 nan 0.000 0.449 112 V N -0.898 119.053 119.914 0.061 0.000 2.261 112 V HA 0.030 4.150 4.120 -0.000 0.000 0.246 112 V C 1.130 177.275 176.094 0.085 0.000 1.047 112 V CA 1.959 64.302 62.300 0.073 0.000 1.015 112 V CB -0.398 31.482 31.823 0.094 0.000 0.642 112 V HN 0.592 nan 8.190 nan 0.000 0.446 113 I N -1.262 119.380 120.570 0.121 0.000 2.753 113 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 113 I C -0.368 175.777 176.117 0.048 0.000 1.425 113 I CA -0.809 60.545 61.300 0.089 0.000 1.039 113 I CB 1.529 39.596 38.000 0.111 0.000 1.349 113 I HN 0.097 nan 8.210 nan 0.000 0.430 114 A N 8.080 130.883 122.820 -0.028 0.000 2.565 114 A HA 0.290 4.610 4.320 -0.000 0.000 0.237 114 A C -2.002 175.406 177.584 -0.293 0.000 1.053 114 A CA -0.516 51.450 52.037 -0.120 0.000 0.755 114 A CB -0.391 18.562 19.000 -0.078 0.000 0.980 114 A HN 0.649 nan 8.150 nan 0.000 0.506 115 P HA -0.184 nan 4.420 nan 0.000 0.216 115 P C 0.886 177.988 177.300 -0.330 0.000 1.153 115 P CA 1.687 64.211 63.100 -0.961 0.000 0.858 115 P CB 0.157 31.385 31.700 -0.786 0.000 0.789 116 E N -0.825 119.262 120.200 -0.188 0.000 2.110 116 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 116 E C 2.008 178.584 176.600 -0.040 0.000 0.988 116 E CA 0.878 57.229 56.400 -0.082 0.000 0.804 116 E CB -1.327 28.334 29.700 -0.065 0.000 0.745 116 E HN 0.073 nan 8.360 nan 0.000 0.458 117 V N 0.194 120.080 119.914 -0.048 0.000 2.283 117 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 117 V C 2.218 178.332 176.094 0.035 0.000 1.039 117 V CA 1.362 63.658 62.300 -0.006 0.000 1.016 117 V CB -0.438 31.382 31.823 -0.005 0.000 0.650 117 V HN 0.139 nan 8.190 nan 0.000 0.449 118 V N 0.626 120.567 119.914 0.046 0.000 2.392 118 V HA -0.274 3.845 4.120 -0.000 0.000 0.249 118 V C 2.702 178.944 176.094 0.246 0.000 1.059 118 V CA 1.967 64.350 62.300 0.140 0.000 1.051 118 V CB -1.264 30.681 31.823 0.203 0.000 0.658 118 V HN 0.562 nan 8.190 nan 0.000 0.455 119 A N -0.686 122.291 122.820 0.261 0.000 2.076 119 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 119 A C 2.401 180.045 177.584 0.101 0.000 1.160 119 A CA 1.500 53.664 52.037 0.212 0.000 0.653 119 A CB -0.305 18.724 19.000 0.049 0.000 0.801 119 A HN 0.468 nan 8.150 nan 0.000 0.455 120 R N -1.166 119.380 120.500 0.077 0.000 2.121 120 R HA 0.026 4.365 4.340 -0.000 0.000 0.206 120 R C 1.832 178.165 176.300 0.056 0.000 1.094 120 R CA 1.340 57.468 56.100 0.046 0.000 1.055 120 R CB -0.179 30.134 30.300 0.022 0.000 0.964 120 R HN 0.886 nan 8.270 nan 0.000 0.473 121 Q N -0.466 119.372 119.800 0.062 0.000 2.189 121 Q HA 0.293 4.633 4.340 -0.000 0.000 0.223 121 Q C 0.371 176.406 176.000 0.059 0.000 0.828 121 Q CA 0.300 56.134 55.803 0.051 0.000 0.967 121 Q CB 1.147 29.905 28.738 0.034 0.000 1.139 121 Q HN 0.169 nan 8.270 nan 0.000 0.497 125 L N 1.157 122.347 121.223 -0.055 0.000 2.012 125 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 125 L C 2.087 178.891 176.870 -0.110 0.000 1.073 125 L CA 2.313 57.075 54.840 -0.130 0.000 0.748 125 L CB -1.006 40.901 42.059 -0.253 0.000 0.891 125 L HN 0.786 nan 8.230 nan 0.000 0.431 126 D N -0.438 119.948 120.400 -0.024 0.000 2.144 126 D HA -0.194 4.445 4.640 -0.000 0.000 0.199 126 D C 2.116 178.424 176.300 0.013 0.000 0.984 126 D CA 1.489 55.501 54.000 0.020 0.000 0.834 126 D CB -0.001 40.852 40.800 0.088 0.000 0.955 126 D HN 0.542 nan 8.370 nan 0.000 0.465 127 E N 0.037 120.249 120.200 0.019 0.000 2.072 127 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 127 E C 2.064 178.684 176.600 0.035 0.000 0.985 127 E CA 0.195 56.618 56.400 0.038 0.000 0.801 127 E CB -0.079 29.651 29.700 0.051 0.000 0.750 127 E HN 0.093 nan 8.360 nan 0.000 0.452 128 L N 1.036 122.256 121.223 -0.004 0.000 1.990 128 L HA -0.149 4.190 4.340 -0.000 0.000 0.213 128 L C 2.170 179.033 176.870 -0.012 0.000 1.072 128 L CA 2.528 57.351 54.840 -0.028 0.000 0.755 128 L CB -1.137 40.875 42.059 -0.078 0.000 0.889 128 L HN 0.127 nan 8.230 nan 0.000 0.432 129 G N -0.673 108.108 108.800 -0.031 0.000 2.553 129 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 129 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 129 G C 1.755 176.670 174.900 0.025 0.000 1.195 129 G CA 1.131 46.221 45.100 -0.016 0.000 0.779 129 G HN 0.472 nan 8.290 nan 0.000 0.577 130 R N -0.307 120.214 120.500 0.035 0.000 2.096 130 R HA 0.101 4.441 4.340 -0.000 0.000 0.235 130 R C 2.712 179.059 176.300 0.078 0.000 1.127 130 R CA 0.823 56.953 56.100 0.050 0.000 0.968 130 R CB -0.415 29.914 30.300 0.047 0.000 0.861 130 R HN 0.345 nan 8.270 nan 0.000 0.440 131 L N 0.283 121.573 121.223 0.113 0.000 2.056 131 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 131 L C 2.319 179.350 176.870 0.268 0.000 1.078 131 L CA 1.230 56.186 54.840 0.195 0.000 0.749 131 L CB -0.314 41.908 42.059 0.272 0.000 0.901 131 L HN 0.170 nan 8.230 nan 0.000 0.433 132 I N -0.134 120.550 120.570 0.190 0.000 2.202 132 I HA -0.266 3.903 4.170 -0.000 0.000 0.242 132 I C 2.777 178.994 176.117 0.166 0.000 1.091 132 I CA 1.178 62.581 61.300 0.172 0.000 1.368 132 I CB -0.490 37.548 38.000 0.062 0.000 1.058 132 I HN 0.173 nan 8.210 nan 0.000 0.410 133 A N 0.711 123.595 122.820 0.107 0.000 2.032 133 A HA -0.249 4.070 4.320 -0.000 0.000 0.221 133 A C 2.440 180.068 177.584 0.073 0.000 1.165 133 A CA 2.208 54.293 52.037 0.082 0.000 0.645 133 A CB -0.851 18.181 19.000 0.052 0.000 0.807 133 A HN 0.566 nan 8.150 nan 0.000 0.453 134 S N -2.056 113.682 115.700 0.062 0.000 2.481 134 S HA -0.094 4.375 4.470 -0.000 0.000 0.231 134 S C 1.346 175.865 174.600 -0.135 0.000 0.996 134 S CA 0.848 59.021 58.200 -0.045 0.000 0.942 134 S CB -0.673 62.465 63.200 -0.103 0.000 0.768 134 S HN 0.570 nan 8.310 nan 0.000 0.520 135 Y N 2.103 122.421 120.300 0.029 0.000 2.470 135 Y HA 0.386 4.936 4.550 -0.000 0.000 0.302 135 Y C 1.751 177.694 175.900 0.072 0.000 1.194 135 Y CA -0.071 58.074 58.100 0.075 0.000 1.271 135 Y CB -0.196 38.373 38.460 0.181 0.000 1.092 135 Y HN 0.442 nan 8.280 nan 0.000 0.513 136 G N 0.469 109.352 108.800 0.138 0.000 2.147 136 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 136 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 136 G C 0.038 175.001 174.900 0.104 0.000 1.005 136 G CA 0.252 45.411 45.100 0.099 0.000 0.713 136 G HN 0.360 nan 8.290 nan 0.000 0.515 137 V N -2.878 117.105 119.914 0.115 0.000 2.966 137 V HA 0.823 4.943 4.120 -0.000 0.000 0.317 137 V C 0.622 176.761 176.094 0.076 0.000 1.070 137 V CA -1.052 61.303 62.300 0.091 0.000 1.008 137 V CB 1.777 33.649 31.823 0.082 0.000 1.070 137 V HN 0.465 nan 8.190 nan 0.000 0.457 138 K N 1.528 121.971 120.400 0.071 0.000 2.276 138 K HA 0.644 4.963 4.320 -0.000 0.000 0.283 138 K C -1.271 175.376 176.600 0.079 0.000 1.044 138 K CA -0.373 55.953 56.287 0.066 0.000 0.944 138 K CB 1.441 33.977 32.500 0.059 0.000 1.012 138 K HN 0.695 nan 8.250 nan 0.000 0.472 139 V N 4.274 124.231 119.914 0.071 0.000 2.709 139 V HA 0.405 4.525 4.120 -0.000 0.000 0.308 139 V C -1.600 174.534 176.094 0.065 0.000 1.062 139 V CA -0.810 61.533 62.300 0.072 0.000 0.901 139 V CB 1.994 33.845 31.823 0.047 0.000 1.003 139 V HN 0.870 nan 8.190 nan 0.000 0.425 140 K N 5.010 125.460 120.400 0.083 0.000 2.450 140 K HA 0.678 4.998 4.320 -0.000 0.000 0.257 140 K C -1.629 174.911 176.600 -0.099 0.000 0.953 140 K CA -0.370 55.949 56.287 0.053 0.000 0.844 140 K CB 1.841 34.458 32.500 0.195 0.000 1.103 140 K HN 0.440 nan 8.250 nan 0.000 0.429 141 V N 5.061 124.889 119.914 -0.142 0.000 2.432 141 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 141 V C -0.472 175.400 176.094 -0.371 0.000 1.043 141 V CA -0.712 61.421 62.300 -0.278 0.000 0.925 141 V CB 1.272 32.973 31.823 -0.203 0.000 0.985 141 V HN 0.805 nan 8.190 nan 0.000 0.466 142 N N 3.706 122.006 118.700 -0.667 0.000 2.626 142 N HA 0.295 5.035 4.740 -0.000 0.000 0.249 142 N C -0.520 174.596 175.510 -0.656 0.000 1.021 142 N CA -0.520 52.085 53.050 -0.742 0.000 0.886 142 N CB 0.865 38.456 38.487 -1.494 0.000 1.149 142 N HN 0.669 nan 8.380 nan 0.000 0.517 143 H N 1.034 119.940 119.070 -0.274 0.000 2.928 143 H HA 0.024 4.579 4.556 -0.000 0.000 0.338 143 H C 1.197 176.467 175.328 -0.098 0.000 1.047 143 H CA 0.138 56.082 56.048 -0.173 0.000 1.435 143 H CB 1.344 31.041 29.762 -0.108 0.000 1.428 143 H HN 0.567 nan 8.280 nan 0.000 0.590 144 A N 3.226 126.035 122.820 -0.019 0.000 1.948 144 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 144 A C 2.438 180.114 177.584 0.154 0.000 1.177 144 A CA 2.009 54.012 52.037 -0.056 0.000 0.636 144 A CB -0.673 17.972 19.000 -0.591 0.000 0.815 144 A HN 0.768 nan 8.150 nan 0.000 0.449 145 S N -0.532 115.221 115.700 0.087 0.000 2.469 145 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 145 S C 0.878 175.553 174.600 0.125 0.000 0.998 145 S CA 1.393 59.654 58.200 0.102 0.000 0.957 145 S CB -0.304 62.914 63.200 0.029 0.000 0.764 145 S HN 0.543 nan 8.310 nan 0.000 0.514 146 D N 1.029 121.514 120.400 0.142 0.000 2.369 146 D HA 0.216 4.856 4.640 -0.000 0.000 0.211 146 D C 0.688 177.086 176.300 0.163 0.000 1.077 146 D CA 0.557 54.629 54.000 0.120 0.000 0.842 146 D CB 0.854 41.707 40.800 0.088 0.000 0.947 146 D HN 0.579 nan 8.370 nan 0.000 0.509 147 T N -0.453 114.261 114.554 0.266 0.000 2.573 147 T HA 0.449 4.799 4.350 -0.000 0.000 0.259 147 T C -0.162 174.725 174.700 0.312 0.000 0.886 147 T CA -0.977 61.303 62.100 0.300 0.000 1.110 147 T CB 1.719 70.852 68.868 0.442 0.000 1.421 147 T HN 0.044 nan 8.240 nan 0.000 0.523 148 N N -1.006 117.750 118.700 0.093 0.000 2.825 148 N HA 0.324 5.064 4.740 -0.000 0.000 0.253 148 N C 0.585 175.574 175.510 -0.868 0.000 1.426 148 N CA -0.794 52.009 53.050 -0.413 0.000 0.851 148 N CB 2.230 40.591 38.487 -0.209 0.000 1.470 148 N HN 0.542 nan 8.380 nan 0.000 0.517 149 I N 0.634 120.331 120.570 -1.455 0.000 2.264 149 I HA -0.292 3.877 4.170 -0.000 0.000 0.248 149 I C 1.629 177.581 176.117 -0.275 0.000 1.111 149 I CA 1.820 62.540 61.300 -0.967 0.000 1.382 149 I CB 0.100 37.547 38.000 -0.922 0.000 1.060 149 I HN 0.572 nan 8.210 nan 0.000 0.418 150 E N 0.833 120.892 120.200 -0.235 0.000 2.047 150 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 150 E C 1.820 178.388 176.600 -0.053 0.000 0.987 150 E CA 1.501 57.839 56.400 -0.104 0.000 0.799 150 E CB -0.242 29.407 29.700 -0.085 0.000 0.752 150 E HN 0.486 nan 8.360 nan 0.000 0.449 151 D N -0.275 120.111 120.400 -0.023 0.000 2.117 151 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 151 D C 1.670 178.035 176.300 0.110 0.000 0.982 151 D CA 0.611 54.645 54.000 0.058 0.000 0.828 151 D CB -0.371 40.494 40.800 0.109 0.000 0.967 151 D HN 0.116 nan 8.370 nan 0.000 0.464 152 F N 2.093 122.033 119.950 -0.016 0.000 2.065 152 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 152 F C 2.358 178.049 175.800 -0.182 0.000 1.112 152 F CA 1.760 59.672 58.000 -0.146 0.000 1.212 152 F CB -0.240 38.667 39.000 -0.154 0.000 0.975 152 F HN -0.203 nan 8.300 nan 0.000 0.476 153 R N 0.727 121.070 120.500 -0.261 0.000 2.073 153 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 153 R C 2.481 178.576 176.300 -0.342 0.000 1.134 153 R CA 2.056 57.953 56.100 -0.339 0.000 0.952 153 R CB -0.500 29.750 30.300 -0.083 0.000 0.850 153 R HN 0.445 nan 8.270 nan 0.000 0.433 154 K N 0.228 120.510 120.400 -0.197 0.000 2.025 154 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 154 K C 2.103 178.623 176.600 -0.133 0.000 1.049 154 K CA 1.625 57.826 56.287 -0.142 0.000 0.933 154 K CB 0.021 32.479 32.500 -0.070 0.000 0.714 154 K HN 0.309 nan 8.250 nan 0.000 0.438 155 Q N 0.103 119.849 119.800 -0.090 0.000 2.123 155 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 155 Q C 2.149 178.089 176.000 -0.100 0.000 0.966 155 Q CA 1.347 57.125 55.803 -0.042 0.000 0.845 155 Q CB 0.154 28.995 28.738 0.171 0.000 0.907 155 Q HN 0.138 nan 8.270 nan 0.000 0.439 156 V N 0.988 120.796 119.914 -0.176 0.000 2.323 156 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 156 V C 2.299 178.331 176.094 -0.103 0.000 1.041 156 V CA 1.710 63.892 62.300 -0.196 0.000 1.025 156 V CB -0.948 30.433 31.823 -0.736 0.000 0.656 156 V HN 0.380 nan 8.190 nan 0.000 0.451 157 A N -0.092 122.639 122.820 -0.149 0.000 1.948 157 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 157 A C 2.128 179.688 177.584 -0.040 0.000 1.177 157 A CA 2.182 54.153 52.037 -0.110 0.000 0.636 157 A CB -0.493 18.308 19.000 -0.332 0.000 0.815 157 A HN 0.674 nan 8.150 nan 0.000 0.449 158 E N -0.513 119.635 120.200 -0.087 0.000 2.031 158 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 158 E C 2.001 178.537 176.600 -0.107 0.000 0.994 158 E CA 1.320 57.667 56.400 -0.088 0.000 0.800 158 E CB -0.306 29.326 29.700 -0.113 0.000 0.752 158 E HN 0.653 nan 8.360 nan 0.000 0.447 159 N N 0.704 119.310 118.700 -0.156 0.000 2.094 159 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 159 N C 1.703 177.141 175.510 -0.120 0.000 1.023 159 N CA 0.921 53.860 53.050 -0.185 0.000 0.857 159 N CB -0.098 38.259 38.487 -0.217 0.000 1.013 159 N HN 0.071 nan 8.380 nan 0.000 0.426 160 L N 0.096 121.296 121.223 -0.039 0.000 2.362 160 L HA -0.074 4.265 4.340 -0.000 0.000 0.219 160 L C 1.618 178.492 176.870 0.006 0.000 1.134 160 L CA 0.861 55.706 54.840 0.008 0.000 0.807 160 L CB -0.138 41.991 42.059 0.117 0.000 0.927 160 L HN 0.186 nan 8.230 nan 0.000 0.447 161 K N -0.412 119.982 120.400 -0.011 0.000 2.361 161 K HA 0.044 4.363 4.320 -0.000 0.000 0.196 161 K C 0.328 176.904 176.600 -0.041 0.000 1.039 161 K CA 0.268 56.552 56.287 -0.004 0.000 1.001 161 K CB 0.190 32.688 32.500 -0.003 0.000 0.795 161 K HN 0.378 nan 8.250 nan 0.000 0.495 162 Q N 1.875 121.619 119.800 -0.092 0.000 2.230 162 Q HA 0.065 4.405 4.340 -0.000 0.000 0.253 162 Q C -0.620 175.283 176.000 -0.161 0.000 0.919 162 Q CA -0.666 55.069 55.803 -0.113 0.000 0.908 162 Q CB 1.315 29.972 28.738 -0.135 0.000 1.245 162 Q HN 0.203 nan 8.270 nan 0.000 0.437 163 D N 0.362 120.690 120.400 -0.120 0.000 2.344 163 D HA 0.149 4.789 4.640 -0.000 0.000 0.244 163 D C 0.608 176.808 176.300 -0.167 0.000 1.134 163 D CA 0.243 54.160 54.000 -0.139 0.000 0.930 163 D CB 1.004 41.775 40.800 -0.048 0.000 1.175 163 D HN 0.775 nan 8.370 nan 0.000 0.437 164 G N 1.507 110.198 108.800 -0.181 0.000 2.155 164 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 164 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 164 G C -0.179 174.653 174.900 -0.113 0.000 0.983 164 G CA 0.006 45.072 45.100 -0.057 0.000 0.676 164 G HN 0.738 nan 8.290 nan 0.000 0.528 165 N N -0.594 117.875 118.700 -0.384 0.000 2.352 165 N HA 0.657 5.397 4.740 -0.000 0.000 0.291 165 N C -1.336 173.825 175.510 -0.583 0.000 1.040 165 N CA -0.326 52.553 53.050 -0.285 0.000 0.864 165 N CB 1.407 39.755 38.487 -0.233 0.000 1.440 165 N HN 0.039 nan 8.380 nan 0.000 0.483 166 F N 0.501 120.481 119.950 0.050 0.000 2.593 166 F HA 0.537 5.064 4.527 -0.001 0.000 0.320 166 F C 0.127 176.013 175.800 0.144 0.000 1.060 166 F CA -0.948 57.087 58.000 0.057 0.000 0.940 166 F CB 1.762 40.763 39.000 0.001 0.000 1.268 166 F HN -0.010 nan 8.300 nan 0.000 0.475 167 V N 4.045 124.150 119.914 0.317 0.000 2.656 167 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 167 V C -1.144 175.036 176.094 0.144 0.000 1.051 167 V CA -0.557 61.902 62.300 0.265 0.000 0.893 167 V CB 1.673 33.663 31.823 0.278 0.000 0.999 167 V HN 0.628 nan 8.190 nan 0.000 0.426 168 I N 6.931 127.555 120.570 0.090 0.000 2.465 168 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 168 I C -0.294 175.851 176.117 0.047 0.000 1.014 168 I CA -1.025 60.293 61.300 0.030 0.000 1.093 168 I CB 2.097 40.080 38.000 -0.028 0.000 1.267 168 I HN 0.632 nan 8.210 nan 0.000 0.431 169 V N 2.391 122.343 119.914 0.063 0.000 2.630 169 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 169 V C -0.680 175.491 176.094 0.129 0.000 1.046 169 V CA -0.530 61.839 62.300 0.114 0.000 0.934 169 V CB 1.790 33.673 31.823 0.100 0.000 1.003 169 V HN 0.815 nan 8.190 nan 0.000 0.451 170 N N 2.785 121.539 118.700 0.090 0.000 2.399 170 N HA 0.673 5.412 4.740 -0.000 0.000 0.280 170 N C -1.187 174.346 175.510 0.038 0.000 1.008 170 N CA -0.562 52.474 53.050 -0.024 0.000 0.894 170 N CB 1.498 39.925 38.487 -0.100 0.000 1.273 170 N HN 0.947 nan 8.380 nan 0.000 0.486 171 Y N 1.172 121.429 120.300 -0.072 0.000 2.638 171 Y HA 0.578 5.128 4.550 -0.001 0.000 0.335 171 Y C -1.698 174.183 175.900 -0.033 0.000 1.155 171 Y CA -1.500 56.550 58.100 -0.083 0.000 1.046 171 Y CB 0.768 39.173 38.460 -0.092 0.000 1.303 171 Y HN 0.261 nan 8.280 nan 0.000 0.460 172 L N 3.670 124.927 121.223 0.056 0.000 2.260 172 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 172 L C 1.106 178.049 176.870 0.122 0.000 1.057 172 L CA 0.082 54.931 54.840 0.016 0.000 0.811 172 L CB 0.863 42.924 42.059 0.004 0.000 1.184 172 L HN 0.843 nan 8.230 nan 0.000 0.429 173 R N 2.883 123.425 120.500 0.069 0.000 2.105 173 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 173 R C 1.761 178.121 176.300 0.100 0.000 1.135 173 R CA 2.163 58.350 56.100 0.145 0.000 0.967 173 R CB -0.085 30.255 30.300 0.066 0.000 0.861 173 R HN 0.788 nan 8.270 nan 0.000 0.442 174 K N 0.327 120.767 120.400 0.066 0.000 2.147 174 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 174 K C 1.291 177.917 176.600 0.045 0.000 1.049 174 K CA 1.266 57.584 56.287 0.051 0.000 0.936 174 K CB 0.002 32.526 32.500 0.039 0.000 0.722 174 K HN 0.004 nan 8.250 nan 0.000 0.446 175 E N 1.381 121.610 120.200 0.048 0.000 2.333 175 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 175 E C 1.836 178.456 176.600 0.033 0.000 1.007 175 E CA 1.123 57.545 56.400 0.036 0.000 0.845 175 E CB -0.155 29.559 29.700 0.022 0.000 0.766 175 E HN 0.772 nan 8.360 nan 0.000 0.507 176 I N -4.405 116.188 120.570 0.038 0.000 3.941 176 I HA 0.427 4.596 4.170 -0.000 0.000 0.335 176 I C 0.990 177.106 176.117 -0.001 0.000 1.402 176 I CA 0.363 61.668 61.300 0.008 0.000 1.112 176 I CB 0.421 38.401 38.000 -0.034 0.000 1.043 176 I HN -0.010 nan 8.210 nan 0.000 0.395 177 G N 1.090 109.899 108.800 0.015 0.000 2.132 177 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.234 177 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.234 177 G C -0.071 174.837 174.900 0.013 0.000 0.989 177 G CA 0.074 45.185 45.100 0.018 0.000 0.676 177 G HN 0.594 nan 8.290 nan 0.000 0.522 178 Q N -0.638 119.163 119.800 0.002 0.000 2.252 178 Q HA 0.478 4.817 4.340 -0.000 0.000 0.256 178 Q C -0.253 175.826 176.000 0.132 0.000 1.020 178 Q CA -0.890 54.920 55.803 0.011 0.000 0.913 178 Q CB 0.960 29.541 28.738 -0.261 0.000 1.286 178 Q HN 0.204 nan 8.270 nan 0.000 0.480 179 E N 2.295 122.669 120.200 0.290 0.000 1.814 179 E HA 0.083 4.433 4.350 -0.000 0.000 0.264 179 E C -0.008 176.667 176.600 0.124 0.000 1.179 179 E CA 0.269 56.781 56.400 0.186 0.000 0.972 179 E CB 0.120 29.909 29.700 0.148 0.000 1.077 179 E HN 0.512 nan 8.360 nan 0.000 0.417 180 R N -0.209 120.339 120.500 0.080 0.000 3.558 180 R HA -0.113 4.226 4.340 -0.000 0.000 0.085 180 R C 0.850 177.165 176.300 0.025 0.000 0.732 180 R CA 0.893 57.020 56.100 0.045 0.000 1.124 180 R CB -1.506 28.816 30.300 0.037 0.000 0.804 180 R HN 0.531 nan 8.270 nan 0.000 0.627 181 G N -0.069 108.738 108.800 0.012 0.000 2.494 181 G HA2 0.509 4.469 3.960 -0.000 0.000 0.270 181 G HA3 0.509 4.469 3.960 -0.000 0.000 0.270 181 G C 0.149 175.029 174.900 -0.034 0.000 1.423 181 G CA 0.213 45.310 45.100 -0.004 0.000 1.055 181 G HN 0.584 nan 8.290 nan 0.000 0.536 182 G N -1.605 107.167 108.800 -0.046 0.000 2.483 182 G HA2 0.458 4.417 3.960 -0.000 0.000 0.248 182 G HA3 0.458 4.417 3.960 -0.000 0.000 0.248 182 G C -0.739 174.097 174.900 -0.106 0.000 1.248 182 G CA 0.093 45.131 45.100 -0.103 0.000 0.838 182 G HN 0.738 nan 8.290 nan 0.000 0.566 183 H N 0.135 118.934 119.070 -0.452 0.000 2.946 183 H HA 0.693 5.249 4.556 -0.000 0.000 0.365 183 H C -0.893 174.152 175.328 -0.473 0.000 1.197 183 H CA -0.933 54.839 56.048 -0.460 0.000 1.131 183 H CB 1.744 31.158 29.762 -0.579 0.000 1.849 183 H HN 0.355 nan 8.280 nan 0.000 0.555 184 I N 1.633 121.704 120.570 -0.831 0.000 2.619 184 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 184 I C -0.813 174.955 176.117 -0.581 0.000 1.100 184 I CA -0.369 60.629 61.300 -0.502 0.000 1.043 184 I CB 2.097 39.910 38.000 -0.312 0.000 1.239 184 I HN 0.430 nan 8.210 nan 0.000 0.420 185 S N 4.711 120.300 115.700 -0.185 0.000 2.552 185 S HA 0.487 4.957 4.470 -0.000 0.000 0.272 185 S C -2.821 171.773 174.600 -0.011 0.000 1.150 185 S CA -0.839 57.321 58.200 -0.068 0.000 0.849 185 S CB 2.527 65.773 63.200 0.076 0.000 1.113 185 S HN 0.234 nan 8.310 nan 0.000 0.458 186 P HA 0.354 nan 4.420 nan 0.000 0.274 186 P C -1.011 176.264 177.300 -0.042 0.000 1.231 186 P CA -0.409 62.669 63.100 -0.036 0.000 0.790 186 P CB 0.366 32.019 31.700 -0.078 0.000 0.951 187 L N 1.334 122.551 121.223 -0.009 0.000 2.334 187 L HA 0.505 4.845 4.340 -0.000 0.000 0.277 187 L C 1.197 178.063 176.870 -0.006 0.000 1.075 187 L CA -0.369 54.457 54.840 -0.023 0.000 0.804 187 L CB 1.163 43.218 42.059 -0.007 0.000 1.174 187 L HN 0.428 nan 8.230 nan 0.000 0.438 188 A N 2.336 125.115 122.820 -0.069 0.000 2.127 188 A HA 0.725 5.045 4.320 -0.000 0.000 0.204 188 A C 0.585 178.185 177.584 0.027 0.000 1.243 188 A CA 0.680 52.694 52.037 -0.039 0.000 0.887 188 A CB 0.418 19.353 19.000 -0.108 0.000 0.933 188 A HN 0.749 nan 8.150 nan 0.000 0.479 189 A N -1.686 121.136 122.820 0.003 0.000 2.601 189 A HA 0.572 4.891 4.320 -0.000 0.000 0.291 189 A C -1.892 175.865 177.584 0.288 0.000 1.075 189 A CA -0.369 51.741 52.037 0.121 0.000 0.671 189 A CB 0.485 19.551 19.000 0.110 0.000 1.277 189 A HN 0.888 nan 8.150 nan 0.000 0.417 190 Y N 1.948 122.333 120.300 0.141 0.000 2.391 190 Y HA 0.589 5.139 4.550 0.000 0.000 0.341 190 Y C -0.556 175.349 175.900 0.009 0.000 0.965 190 Y CA -1.210 56.844 58.100 -0.077 0.000 1.067 190 Y CB 1.713 39.958 38.460 -0.358 0.000 1.199 190 Y HN 0.692 nan 8.280 nan 0.000 0.450 191 N N 5.015 123.341 118.700 -0.623 0.000 2.501 191 N HA 0.110 4.850 4.740 -0.000 0.000 0.245 191 N C 0.024 174.880 175.510 -1.089 0.000 0.974 191 N CA -0.054 52.564 53.050 -0.721 0.000 0.941 191 N CB 1.195 39.233 38.487 -0.748 0.000 1.122 191 N HN 0.862 nan 8.380 nan 0.000 0.507 192 E N 2.331 122.009 120.200 -0.870 0.000 2.058 192 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 192 E C 1.486 177.866 176.600 -0.367 0.000 0.997 192 E CA 1.787 57.833 56.400 -0.591 0.000 0.801 192 E CB 0.061 29.610 29.700 -0.252 0.000 0.746 192 E HN 0.673 nan 8.360 nan 0.000 0.450 193 Q N -0.488 119.125 119.800 -0.312 0.000 2.112 193 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 193 Q C 1.936 177.807 176.000 -0.214 0.000 0.987 193 Q CA 1.977 57.645 55.803 -0.225 0.000 0.858 193 Q CB -0.222 28.386 28.738 -0.217 0.000 0.905 193 Q HN 0.481 nan 8.270 nan 0.000 0.420 194 T N -3.730 110.656 114.554 -0.280 0.000 3.023 194 T HA 0.084 4.433 4.350 -0.000 0.000 0.253 194 T C 0.167 174.767 174.700 -0.166 0.000 1.038 194 T CA 0.314 62.287 62.100 -0.212 0.000 0.962 194 T CB 0.316 69.040 68.868 -0.241 0.000 1.018 194 T HN 0.205 nan 8.240 nan 0.000 0.521 195 D N 1.170 121.421 120.400 -0.248 0.000 2.705 195 D HA -0.164 4.475 4.640 -0.000 0.000 0.240 195 D C -0.402 175.905 176.300 0.012 0.000 1.137 195 D CA 0.579 54.529 54.000 -0.083 0.000 0.677 195 D CB -1.174 39.661 40.800 0.058 0.000 1.049 195 D HN 0.646 nan 8.370 nan 0.000 0.427 196 R N 0.177 120.606 120.500 -0.118 0.000 2.750 196 R HA 0.656 4.995 4.340 -0.000 0.000 0.281 196 R C -0.458 175.957 176.300 0.191 0.000 0.972 196 R CA -0.785 55.393 56.100 0.130 0.000 0.912 196 R CB 1.219 31.633 30.300 0.189 0.000 1.187 196 R HN -0.004 nan 8.270 nan 0.000 0.464 197 F N 1.541 121.740 119.950 0.416 0.000 2.450 197 F HA 0.362 4.889 4.527 -0.000 0.000 0.332 197 F C -0.117 175.660 175.800 -0.040 0.000 1.093 197 F CA -1.028 57.137 58.000 0.275 0.000 1.003 197 F CB 1.438 40.543 39.000 0.174 0.000 1.151 197 F HN 0.160 nan 8.300 nan 0.000 0.474 198 L N 5.188 126.238 121.223 -0.287 0.000 2.260 198 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 198 L C -0.527 176.110 176.870 -0.389 0.000 1.057 198 L CA 0.038 54.374 54.840 -0.841 0.000 0.811 198 L CB -0.230 40.892 42.059 -1.561 0.000 1.184 198 L HN 0.428 nan 8.230 nan 0.000 0.429 202 V N 1.064 121.191 119.914 0.355 0.000 3.078 202 V HA 0.013 4.133 4.120 -0.000 0.000 0.265 202 V C 1.074 177.203 176.094 0.058 0.000 1.122 202 V CA 1.068 63.478 62.300 0.184 0.000 1.141 202 V CB -0.453 31.448 31.823 0.130 0.000 0.735 202 V HN 0.417 nan 8.190 nan 0.000 0.498 203 S N 1.211 116.942 115.700 0.051 0.000 3.864 203 S HA 0.255 4.725 4.470 -0.000 0.000 0.202 203 S C 1.356 175.661 174.600 -0.492 0.000 1.402 203 S CA -0.101 57.899 58.200 -0.334 0.000 1.072 203 S CB -0.433 62.561 63.200 -0.344 0.000 1.383 203 S HN 0.683 nan 8.310 nan 0.000 0.458 204 R N 0.498 120.803 120.500 -0.324 0.000 2.152 204 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 204 R C 1.636 177.843 176.300 -0.155 0.000 1.117 204 R CA 1.354 57.333 56.100 -0.202 0.000 0.981 204 R CB -0.621 29.532 30.300 -0.245 0.000 0.870 204 R HN 0.767 nan 8.270 nan 0.000 0.451 205 Y N -0.021 120.254 120.300 -0.041 0.000 2.639 205 Y HA 0.064 4.614 4.550 -0.001 0.000 0.297 205 Y C 1.867 177.722 175.900 -0.075 0.000 1.151 205 Y CA 0.436 58.508 58.100 -0.047 0.000 1.335 205 Y CB -0.174 38.256 38.460 -0.049 0.000 0.994 205 Y HN -0.080 nan 8.280 nan 0.000 0.548 206 K N -1.137 119.010 120.400 -0.422 0.000 2.353 206 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 206 K C -0.774 175.558 176.600 -0.447 0.000 1.191 206 K CA 0.086 56.100 56.287 -0.456 0.000 0.897 206 K CB 0.398 32.511 32.500 -0.645 0.000 1.283 206 K HN 0.236 nan 8.250 nan 0.000 0.477 207 Y N 1.387 121.604 120.300 -0.140 0.000 2.545 207 Y HA 0.413 4.962 4.550 -0.001 0.000 0.348 207 Y C -2.339 173.568 175.900 0.011 0.000 1.002 207 Y CA -2.777 55.296 58.100 -0.045 0.000 1.039 207 Y CB 2.037 40.469 38.460 -0.048 0.000 1.271 207 Y HN 0.106 nan 8.280 nan 0.000 0.467 208 P HA 0.235 nan 4.420 nan 0.000 0.276 208 P C -2.804 174.633 177.300 0.229 0.000 1.261 208 P CA -1.896 61.349 63.100 0.242 0.000 0.800 208 P CB 0.469 32.310 31.700 0.235 0.000 1.066 209 P HA 0.107 nan 4.420 nan 0.000 0.267 209 P C -0.542 176.794 177.300 0.060 0.000 1.200 209 P CA 0.325 63.467 63.100 0.069 0.000 0.772 209 P CB 0.323 31.935 31.700 -0.147 0.000 0.855 210 V N 2.987 122.867 119.914 -0.056 0.000 2.709 210 V HA 0.343 4.463 4.120 -0.000 0.000 0.308 210 V C -1.147 174.899 176.094 -0.080 0.000 1.062 210 V CA -0.535 61.764 62.300 -0.002 0.000 0.901 210 V CB 1.876 33.681 31.823 -0.030 0.000 1.003 210 V HN 0.525 nan 8.190 nan 0.000 0.425 211 W N 4.330 125.659 121.300 0.049 0.000 2.342 211 W HA 0.603 5.262 4.660 -0.001 0.000 0.310 211 W C -0.125 176.410 176.519 0.027 0.000 1.128 211 W CA -0.354 57.013 57.345 0.037 0.000 1.322 211 W CB 1.499 30.973 29.460 0.022 0.000 1.251 211 W HN 0.365 nan 8.180 nan 0.000 0.439 212 V N 6.159 126.221 119.914 0.248 0.000 2.459 212 V HA 0.368 4.487 4.120 -0.000 0.000 0.295 212 V C 0.193 176.421 176.094 0.224 0.000 1.029 212 V CA -1.201 61.196 62.300 0.162 0.000 0.874 212 V CB 1.017 32.866 31.823 0.043 0.000 0.985 212 V HN 0.256 nan 8.190 nan 0.000 0.438 213 K N 3.952 124.453 120.400 0.168 0.000 2.524 213 K HA 0.042 4.362 4.320 -0.000 0.000 0.279 213 K C 1.409 178.162 176.600 0.256 0.000 0.993 213 K CA 0.597 56.990 56.287 0.176 0.000 1.030 213 K CB 0.874 33.445 32.500 0.119 0.000 0.891 213 K HN 0.879 nan 8.250 nan 0.000 0.488 214 T N 1.304 116.061 114.554 0.338 0.000 2.759 214 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 214 T C 1.902 176.809 174.700 0.344 0.000 1.042 214 T CA 2.275 64.665 62.100 0.483 0.000 1.140 214 T CB -0.167 69.001 68.868 0.501 0.000 0.864 214 T HN 0.796 nan 8.240 nan 0.000 0.455 215 T N 0.645 115.344 114.554 0.241 0.000 2.821 215 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 215 T C 1.567 176.385 174.700 0.196 0.000 1.046 215 T CA 1.205 63.434 62.100 0.214 0.000 1.139 215 T CB -0.382 68.573 68.868 0.144 0.000 0.871 215 T HN 0.207 nan 8.240 nan 0.000 0.454 216 D N 1.175 121.660 120.400 0.141 0.000 2.117 216 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 216 D C 2.022 178.347 176.300 0.041 0.000 0.987 216 D CA 0.700 54.749 54.000 0.083 0.000 0.829 216 D CB -0.428 40.407 40.800 0.059 0.000 0.961 216 D HN 0.275 nan 8.370 nan 0.000 0.460 217 L N 0.590 121.844 121.223 0.051 0.000 2.093 217 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 217 L C 2.043 178.834 176.870 -0.131 0.000 1.085 217 L CA 1.441 56.234 54.840 -0.078 0.000 0.755 217 L CB -0.727 41.308 42.059 -0.040 0.000 0.904 217 L HN 0.231 nan 8.230 nan 0.000 0.435 218 W N 0.888 122.083 121.300 -0.176 0.000 2.333 218 W HA -0.323 4.336 4.660 -0.001 0.000 0.316 218 W C 2.420 178.870 176.519 -0.116 0.000 1.215 218 W CA 2.229 59.442 57.345 -0.220 0.000 1.278 218 W CB -0.192 29.207 29.460 -0.101 0.000 1.154 218 W HN 0.256 nan 8.180 nan 0.000 0.486 219 K N 0.700 121.047 120.400 -0.088 0.000 2.103 219 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 219 K C 1.318 177.807 176.600 -0.184 0.000 1.048 219 K CA 1.157 57.369 56.287 -0.124 0.000 0.930 219 K CB -0.448 32.069 32.500 0.028 0.000 0.716 219 K HN 0.034 nan 8.250 nan 0.000 0.444 223 T N -2.088 112.358 114.554 -0.180 0.000 2.900 223 T HA 0.491 4.840 4.350 -0.000 0.000 0.295 223 T C -0.194 174.463 174.700 -0.071 0.000 1.044 223 T CA -0.539 61.501 62.100 -0.099 0.000 0.995 223 T CB 2.263 71.086 68.868 -0.075 0.000 1.072 223 T HN -0.140 nan 8.240 nan 0.000 0.473 224 V N 2.856 122.741 119.914 -0.047 0.000 2.406 224 V HA 0.291 4.410 4.120 -0.000 0.000 0.272 224 V C 0.305 176.383 176.094 -0.026 0.000 1.043 224 V CA -0.546 61.734 62.300 -0.033 0.000 0.915 224 V CB 0.920 32.726 31.823 -0.027 0.000 0.988 224 V HN 0.996 nan 8.190 nan 0.000 0.466 225 D N 3.898 124.285 120.400 -0.021 0.000 2.343 225 D HA 0.063 4.702 4.640 -0.000 0.000 0.255 225 D C 1.387 177.679 176.300 -0.012 0.000 1.187 225 D CA 0.356 54.346 54.000 -0.017 0.000 0.875 225 D CB 1.715 42.507 40.800 -0.014 0.000 1.136 225 D HN 0.602 nan 8.370 nan 0.000 0.469 226 S N 2.492 118.185 115.700 -0.011 0.000 2.423 226 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 226 S C 1.956 176.554 174.600 -0.005 0.000 1.014 226 S CA 0.765 58.961 58.200 -0.008 0.000 0.965 226 S CB -0.285 62.912 63.200 -0.006 0.000 0.785 226 S HN 0.358 nan 8.310 nan 0.000 0.495 227 V N 2.863 122.776 119.914 -0.003 0.000 2.295 227 V HA -0.128 3.991 4.120 -0.000 0.000 0.246 227 V C 3.057 179.152 176.094 0.002 0.000 1.049 227 V CA 2.048 64.349 62.300 0.001 0.000 1.024 227 V CB -1.056 30.770 31.823 0.005 0.000 0.648 227 V HN 0.820 nan 8.190 nan 0.000 0.447 228 S N -1.144 114.558 115.700 0.003 0.000 2.501 228 S HA -0.072 4.398 4.470 -0.000 0.000 0.220 228 S C 1.078 175.672 174.600 -0.011 0.000 0.997 228 S CA 0.438 58.641 58.200 0.005 0.000 0.919 228 S CB -0.168 63.047 63.200 0.024 0.000 0.778 228 S HN 0.673 nan 8.310 nan 0.000 0.523 229 Q N -0.069 119.723 119.800 -0.014 0.000 2.461 229 Q HA -0.198 4.142 4.340 -0.000 0.000 0.264 229 Q C -0.673 175.303 176.000 -0.040 0.000 1.085 229 Q CA 1.031 56.820 55.803 -0.023 0.000 1.006 229 Q CB -1.613 27.111 28.738 -0.023 0.000 1.437 229 Q HN 0.657 nan 8.270 nan 0.000 0.514 230 K N -0.368 120.011 120.400 -0.035 0.000 2.395 230 K HA 0.498 4.818 4.320 -0.000 0.000 0.247 230 K C -0.155 176.443 176.600 -0.003 0.000 0.973 230 K CA -0.713 55.536 56.287 -0.063 0.000 0.828 230 K CB 1.781 34.194 32.500 -0.146 0.000 1.272 230 K HN -0.098 nan 8.250 nan 0.000 0.439 231 T N 1.202 115.760 114.554 0.005 0.000 2.932 231 T HA 0.091 4.441 4.350 -0.000 0.000 0.312 231 T C 0.403 175.164 174.700 0.100 0.000 1.071 231 T CA 0.168 62.285 62.100 0.028 0.000 1.128 231 T CB 0.338 69.204 68.868 -0.005 0.000 0.984 231 T HN 0.342 nan 8.240 nan 0.000 0.549 232 R N 0.911 121.393 120.500 -0.029 0.000 2.828 232 R HA 0.620 4.960 4.340 -0.000 0.000 0.270 232 R C 0.877 177.089 176.300 -0.146 0.000 1.244 232 R CA -0.067 55.984 56.100 -0.081 0.000 1.143 232 R CB 0.069 30.314 30.300 -0.092 0.000 1.128 232 R HN 0.853 nan 8.270 nan 0.000 0.587 233 G N -0.679 108.024 108.800 -0.162 0.000 2.455 233 G HA2 0.255 4.215 3.960 -0.000 0.000 0.223 233 G HA3 0.255 4.215 3.960 -0.000 0.000 0.223 233 G C -1.715 173.176 174.900 -0.016 0.000 1.226 233 G CA -0.666 44.353 45.100 -0.135 0.000 0.948 233 G HN 0.532 nan 8.290 nan 0.000 0.478 234 F N -1.165 118.629 119.950 -0.259 0.000 2.626 234 F HA 0.874 5.400 4.527 -0.000 0.000 0.311 234 F C -0.808 174.784 175.800 -0.346 0.000 1.088 234 F CA -1.466 56.384 58.000 -0.249 0.000 0.949 234 F CB 2.053 40.951 39.000 -0.169 0.000 1.322 234 F HN 0.432 nan 8.300 nan 0.000 0.461 235 V N 2.246 122.027 119.914 -0.222 0.000 2.656 235 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 235 V C -0.782 175.226 176.094 -0.144 0.000 1.051 235 V CA -0.864 61.276 62.300 -0.267 0.000 0.893 235 V CB 1.849 33.590 31.823 -0.138 0.000 0.999 235 V HN 0.745 nan 8.190 nan 0.000 0.426 236 F N 2.783 122.770 119.950 0.062 0.000 2.399 236 F HA 0.730 5.257 4.527 -0.001 0.000 0.334 236 F C 0.018 175.852 175.800 0.056 0.000 1.097 236 F CA -0.929 57.120 58.000 0.082 0.000 1.076 236 F CB 1.929 40.975 39.000 0.076 0.000 1.162 236 F HN 0.170 nan 8.300 nan 0.000 0.495 237 V N 2.088 122.176 119.914 0.291 0.000 2.623 237 V HA 0.593 4.713 4.120 -0.000 0.000 0.304 237 V C -0.691 175.515 176.094 0.186 0.000 1.054 237 V CA -0.637 61.779 62.300 0.192 0.000 0.882 237 V CB 1.633 33.547 31.823 0.151 0.000 1.002 237 V HN 0.888 nan 8.190 nan 0.000 0.424 238 S N 0.000 115.778 115.700 0.130 0.000 2.498 238 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 238 S CA 0.000 58.262 58.200 0.104 0.000 1.107 238 S CB 0.000 63.230 63.200 0.049 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517