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 2vd0_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.054 177.300 -0.410 0.000 1.155 2 P CA 0.000 62.901 63.100 -0.331 0.000 0.800 2 P CB 0.000 31.378 31.700 -0.536 0.000 0.726 3 N N 0.762 119.260 118.700 -0.337 0.000 2.426 3 N HA 0.285 5.025 4.740 -0.000 0.000 0.257 3 N C -1.201 174.157 175.510 -0.253 0.000 1.002 3 N CA -0.172 52.746 53.050 -0.219 0.000 0.942 3 N CB 0.445 38.867 38.487 -0.108 0.000 1.112 3 N HN 0.272 nan 8.380 nan 0.000 0.499 4 Y N 2.232 122.511 120.300 -0.034 0.000 2.328 4 Y HA 0.275 4.825 4.550 -0.000 0.000 0.337 4 Y C 0.349 176.277 175.900 0.046 0.000 1.008 4 Y CA -0.518 57.572 58.100 -0.016 0.000 1.129 4 Y CB 1.271 39.606 38.460 -0.209 0.000 1.185 4 Y HN 0.293 nan 8.280 nan 0.000 0.476 5 K N 4.532 125.092 120.400 0.268 0.000 2.579 5 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 5 K C -2.009 174.756 176.600 0.275 0.000 0.952 5 K CA -0.845 55.580 56.287 0.229 0.000 0.857 5 K CB 1.005 33.578 32.500 0.123 0.000 1.123 5 K HN 0.634 nan 8.250 nan 0.000 0.433 6 L N 3.545 124.976 121.223 0.348 0.000 2.275 6 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 6 L C -1.018 176.027 176.870 0.292 0.000 1.046 6 L CA 0.392 55.422 54.840 0.317 0.000 0.805 6 L CB 1.729 44.014 42.059 0.377 0.000 1.193 6 L HN 0.572 nan 8.230 nan 0.000 0.426 7 T N 5.136 119.833 114.554 0.239 0.000 2.792 7 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 7 T C -1.425 173.386 174.700 0.185 0.000 0.990 7 T CA -0.190 62.049 62.100 0.231 0.000 0.960 7 T CB 0.925 69.936 68.868 0.238 0.000 0.939 7 T HN 0.532 nan 8.240 nan 0.000 0.439 8 Y N 1.683 121.925 120.300 -0.098 0.000 2.871 8 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 8 Y C -1.518 174.191 175.900 -0.320 0.000 1.378 8 Y CA -2.071 55.866 58.100 -0.272 0.000 1.079 8 Y CB 0.705 39.101 38.460 -0.107 0.000 1.441 8 Y HN 0.547 nan 8.280 nan 0.000 0.446 9 F N 1.089 120.642 119.950 -0.663 0.000 2.373 9 F HA 0.206 4.733 4.527 -0.000 0.000 0.302 9 F C 0.927 176.641 175.800 -0.142 0.000 1.247 9 F CA -0.223 57.520 58.000 -0.428 0.000 1.169 9 F CB 0.097 38.743 39.000 -0.590 0.000 1.309 9 F HN 0.406 nan 8.300 nan 0.000 0.537 10 N N 2.076 120.856 118.700 0.133 0.000 2.968 10 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 10 N C -1.319 174.256 175.510 0.108 0.000 1.174 10 N CA -0.053 53.060 53.050 0.106 0.000 1.096 10 N CB -0.552 37.968 38.487 0.056 0.000 1.403 10 N HN 0.561 nan 8.380 nan 0.000 0.522 11 M N -0.816 118.900 119.600 0.194 0.000 2.732 11 M HA 0.402 4.882 4.480 -0.000 0.000 0.272 11 M C -0.081 176.396 176.300 0.296 0.000 1.203 11 M CA -0.912 54.504 55.300 0.194 0.000 0.841 11 M CB 1.730 34.405 32.600 0.124 0.000 1.685 11 M HN -0.142 nan 8.290 nan 0.000 0.492 12 R N 0.954 121.572 120.500 0.197 0.000 2.056 12 R HA 0.244 4.584 4.340 -0.000 0.000 0.227 12 R C 1.391 177.754 176.300 0.105 0.000 1.149 12 R CA 1.715 57.913 56.100 0.165 0.000 0.937 12 R CB -0.834 29.528 30.300 0.103 0.000 0.835 12 R HN 1.037 nan 8.270 nan 0.000 0.430 13 G N 1.162 110.007 108.800 0.076 0.000 2.629 13 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.335 13 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.335 13 G C 0.514 175.304 174.900 -0.183 0.000 1.347 13 G CA 0.938 46.039 45.100 0.001 0.000 0.979 13 G HN 0.420 nan 8.290 nan 0.000 0.534 14 R N 0.716 121.022 120.500 -0.323 0.000 2.307 14 R HA 0.257 4.597 4.340 -0.000 0.000 0.199 14 R C 2.748 178.743 176.300 -0.507 0.000 1.000 14 R CA 1.062 56.961 56.100 -0.336 0.000 1.023 14 R CB -0.228 29.959 30.300 -0.189 0.000 0.908 14 R HN 0.524 nan 8.270 nan 0.000 0.473 15 A N 0.693 122.999 122.820 -0.857 0.000 2.081 15 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 15 A C 1.858 179.287 177.584 -0.258 0.000 1.158 15 A CA 0.459 52.158 52.037 -0.563 0.000 0.724 15 A CB 0.057 18.695 19.000 -0.603 0.000 0.826 15 A HN 0.109 nan 8.150 nan 0.000 0.463 16 E N 0.240 120.339 120.200 -0.169 0.000 2.130 16 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 16 E C 1.581 178.101 176.600 -0.134 0.000 0.998 16 E CA 1.413 57.786 56.400 -0.044 0.000 0.806 16 E CB -0.355 29.327 29.700 -0.030 0.000 0.738 16 E HN 0.516 nan 8.360 nan 0.000 0.459 17 I N 0.140 120.630 120.570 -0.133 0.000 2.286 17 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 17 I C 1.869 177.894 176.117 -0.154 0.000 1.115 17 I CA 1.254 62.511 61.300 -0.071 0.000 1.392 17 I CB -0.153 37.904 38.000 0.095 0.000 1.065 17 I HN 0.199 nan 8.210 nan 0.000 0.418 18 I N 0.025 120.416 120.570 -0.298 0.000 2.315 18 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 18 I C 2.525 178.244 176.117 -0.663 0.000 1.117 18 I CA 1.024 61.983 61.300 -0.568 0.000 1.404 18 I CB -0.486 37.168 38.000 -0.578 0.000 1.071 18 I HN 0.146 nan 8.210 nan 0.000 0.419 19 R N -0.343 119.922 120.500 -0.392 0.000 2.092 19 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 19 R C 2.313 178.354 176.300 -0.431 0.000 1.119 19 R CA 1.366 57.202 56.100 -0.442 0.000 0.970 19 R CB -0.428 29.683 30.300 -0.315 0.000 0.864 19 R HN 0.280 nan 8.270 nan 0.000 0.440 20 Y N 1.063 121.116 120.300 -0.412 0.000 2.200 20 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 20 Y C 2.204 178.024 175.900 -0.133 0.000 1.137 20 Y CA 0.655 58.561 58.100 -0.323 0.000 1.163 20 Y CB -0.429 37.846 38.460 -0.309 0.000 0.988 20 Y HN -0.045 nan 8.280 nan 0.000 0.518 21 I N -1.451 119.154 120.570 0.059 0.000 2.127 21 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 21 I C 2.029 178.126 176.117 -0.033 0.000 1.075 21 I CA 1.323 62.634 61.300 0.017 0.000 1.334 21 I CB -0.529 37.308 38.000 -0.271 0.000 1.040 21 I HN 0.039 nan 8.210 nan 0.000 0.405 22 F N 1.076 120.867 119.950 -0.266 0.000 2.095 22 F HA -0.242 4.285 4.527 0.000 0.000 0.298 22 F C 2.641 178.360 175.800 -0.135 0.000 1.104 22 F CA 1.208 59.015 58.000 -0.320 0.000 1.232 22 F CB -1.432 37.144 39.000 -0.706 0.000 0.987 22 F HN 0.033 nan 8.300 nan 0.000 0.475 23 A N -0.863 121.977 122.820 0.034 0.000 1.883 23 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 23 A C 2.179 179.822 177.584 0.097 0.000 1.186 23 A CA 1.786 53.842 52.037 0.031 0.000 0.624 23 A CB -1.655 17.286 19.000 -0.098 0.000 0.822 23 A HN 0.475 nan 8.150 nan 0.000 0.444 24 Y N 0.224 120.542 120.300 0.030 0.000 2.224 24 Y HA -0.058 4.492 4.550 0.000 0.000 0.289 24 Y C 1.684 177.636 175.900 0.086 0.000 1.146 24 Y CA 1.751 59.914 58.100 0.105 0.000 1.182 24 Y CB -0.106 38.531 38.460 0.295 0.000 0.983 24 Y HN 0.198 nan 8.280 nan 0.000 0.524 25 L N 0.203 121.509 121.223 0.139 0.000 2.591 25 L HA 0.029 4.369 4.340 -0.000 0.000 0.228 25 L C 0.218 177.093 176.870 0.009 0.000 1.133 25 L CA 0.624 55.489 54.840 0.042 0.000 0.880 25 L CB -0.363 41.760 42.059 0.107 0.000 1.033 25 L HN 0.129 nan 8.230 nan 0.000 0.450 26 D N 1.583 121.994 120.400 0.017 0.000 2.737 26 D HA -0.219 4.421 4.640 -0.000 0.000 0.238 26 D C -0.467 175.859 176.300 0.043 0.000 1.157 26 D CA 0.647 54.661 54.000 0.023 0.000 0.694 26 D CB -0.909 39.883 40.800 -0.014 0.000 1.021 26 D HN 0.234 nan 8.370 nan 0.000 0.420 27 I N 2.038 122.649 120.570 0.068 0.000 2.389 27 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 27 I C 0.625 176.753 176.117 0.018 0.000 0.999 27 I CA -1.012 60.304 61.300 0.027 0.000 1.129 27 I CB 1.517 39.513 38.000 -0.007 0.000 1.288 27 I HN -0.077 nan 8.210 nan 0.000 0.444 28 Q N 6.113 125.928 119.800 0.026 0.000 2.352 28 Q HA 0.321 4.661 4.340 -0.000 0.000 0.260 28 Q C -1.021 174.993 176.000 0.023 0.000 0.976 28 Q CA 0.085 55.902 55.803 0.024 0.000 0.881 28 Q CB 1.353 30.090 28.738 -0.002 0.000 1.235 28 Q HN 0.600 nan 8.270 nan 0.000 0.419 29 Y N -2.758 117.416 120.300 -0.210 0.000 2.656 29 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 29 Y C -0.914 174.944 175.900 -0.070 0.000 1.179 29 Y CA -1.383 56.583 58.100 -0.223 0.000 1.050 29 Y CB 1.075 39.162 38.460 -0.622 0.000 1.308 29 Y HN 0.554 nan 8.280 nan 0.000 0.456 30 E N 1.656 121.866 120.200 0.017 0.000 2.105 30 E HA 0.104 4.454 4.350 -0.000 0.000 0.285 30 E C -1.159 175.482 176.600 0.069 0.000 1.055 30 E CA -0.416 55.971 56.400 -0.021 0.000 0.843 30 E CB 0.513 30.242 29.700 0.048 0.000 1.067 30 E HN 0.653 nan 8.360 nan 0.000 0.398 31 D N 3.925 124.273 120.400 -0.088 0.000 2.558 31 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 31 D C -0.944 175.474 176.300 0.197 0.000 1.143 31 D CA -0.310 53.757 54.000 0.112 0.000 1.010 31 D CB -0.289 40.530 40.800 0.032 0.000 1.068 31 D HN 0.428 nan 8.370 nan 0.000 0.511 32 H N 2.496 121.651 119.070 0.141 0.000 2.800 32 H HA 0.322 4.878 4.556 -0.000 0.000 0.291 32 H C -0.318 175.087 175.328 0.127 0.000 1.076 32 H CA -0.144 55.972 56.048 0.114 0.000 1.452 32 H CB 0.207 30.027 29.762 0.098 0.000 1.461 32 H HN 0.116 nan 8.280 nan 0.000 0.488 33 R N 6.153 126.457 120.500 -0.327 0.000 2.310 33 R HA 0.309 4.649 4.340 -0.000 0.000 0.324 33 R C -0.124 175.951 176.300 -0.375 0.000 0.955 33 R CA -0.829 55.141 56.100 -0.218 0.000 0.830 33 R CB 1.191 31.477 30.300 -0.022 0.000 1.154 33 R HN 0.670 nan 8.270 nan 0.000 0.458 34 I N -1.400 119.006 120.570 -0.273 0.000 2.677 34 I HA 0.346 4.516 4.170 -0.000 0.000 0.305 34 I C -0.002 176.148 176.117 0.054 0.000 0.988 34 I CA -0.784 60.444 61.300 -0.120 0.000 1.260 34 I CB 1.108 39.099 38.000 -0.016 0.000 1.410 34 I HN 0.412 nan 8.210 nan 0.000 0.523 35 E N 3.260 123.516 120.200 0.093 0.000 2.360 35 E HA 0.045 4.395 4.350 -0.000 0.000 0.269 35 E C 0.159 176.880 176.600 0.202 0.000 1.022 35 E CA -0.189 56.281 56.400 0.116 0.000 0.887 35 E CB 1.215 30.968 29.700 0.089 0.000 0.990 35 E HN 0.650 nan 8.360 nan 0.000 0.426 36 Q N 1.578 121.461 119.800 0.139 0.000 2.181 36 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 36 Q C 1.956 178.054 176.000 0.162 0.000 0.980 36 Q CA 1.547 57.399 55.803 0.080 0.000 0.862 36 Q CB -0.097 28.555 28.738 -0.144 0.000 0.905 36 Q HN 0.670 nan 8.270 nan 0.000 0.429 37 A N 1.027 123.920 122.820 0.122 0.000 2.015 37 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 37 A C 1.116 178.790 177.584 0.150 0.000 1.163 37 A CA 1.446 53.551 52.037 0.114 0.000 0.646 37 A CB -0.030 19.013 19.000 0.072 0.000 0.806 37 A HN 0.210 nan 8.150 nan 0.000 0.448 38 D N -1.774 118.740 120.400 0.190 0.000 2.339 38 D HA -0.032 4.608 4.640 -0.000 0.000 0.217 38 D C 1.257 177.714 176.300 0.260 0.000 1.050 38 D CA -0.278 53.831 54.000 0.181 0.000 0.856 38 D CB -0.359 40.534 40.800 0.155 0.000 0.922 38 D HN 0.750 nan 8.370 nan 0.000 0.518 39 W N 2.552 123.933 121.300 0.135 0.000 2.354 39 W HA -0.114 4.546 4.660 -0.000 0.000 0.315 39 W C -1.109 175.473 176.519 0.105 0.000 1.206 39 W CA 0.840 58.286 57.345 0.169 0.000 1.290 39 W CB -0.778 28.862 29.460 0.300 0.000 1.152 39 W HN 0.019 nan 8.180 nan 0.000 0.489 40 P HA -0.260 nan 4.420 nan 0.000 0.216 40 P C 1.359 178.507 177.300 -0.253 0.000 1.150 40 P CA 2.160 65.097 63.100 -0.272 0.000 0.837 40 P CB -0.466 31.186 31.700 -0.080 0.000 0.786 41 E N -0.213 119.909 120.200 -0.130 0.000 2.047 41 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 41 E C 1.958 178.483 176.600 -0.125 0.000 0.987 41 E CA 0.976 57.320 56.400 -0.093 0.000 0.799 41 E CB -0.171 29.517 29.700 -0.020 0.000 0.752 41 E HN 0.021 nan 8.360 nan 0.000 0.449 42 I N 1.582 122.081 120.570 -0.118 0.000 2.353 42 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 42 I C 2.516 178.490 176.117 -0.238 0.000 1.119 42 I CA 1.008 62.259 61.300 -0.080 0.000 1.417 42 I CB -1.198 36.870 38.000 0.113 0.000 1.078 42 I HN 0.182 nan 8.210 nan 0.000 0.421 43 K N 1.477 121.487 120.400 -0.651 0.000 2.059 43 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 43 K C 2.118 178.520 176.600 -0.330 0.000 1.050 43 K CA 2.203 57.998 56.287 -0.819 0.000 0.927 43 K CB 0.051 31.819 32.500 -1.220 0.000 0.714 43 K HN 0.196 nan 8.250 nan 0.000 0.447 44 S N -0.133 115.413 115.700 -0.257 0.000 2.469 44 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 44 S C 1.676 176.207 174.600 -0.114 0.000 0.998 44 S CA 1.585 59.691 58.200 -0.157 0.000 0.957 44 S CB -0.224 62.897 63.200 -0.132 0.000 0.764 44 S HN 0.656 nan 8.310 nan 0.000 0.514 45 T N -0.381 114.114 114.554 -0.097 0.000 3.107 45 T HA 0.344 4.694 4.350 -0.000 0.000 0.249 45 T C 0.313 174.990 174.700 -0.039 0.000 1.096 45 T CA -0.145 61.920 62.100 -0.058 0.000 1.012 45 T CB -0.372 68.476 68.868 -0.033 0.000 0.977 45 T HN 0.146 nan 8.240 nan 0.000 0.527 46 L N 1.122 122.324 121.223 -0.036 0.000 2.334 46 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 46 L C -1.367 175.469 176.870 -0.056 0.000 1.036 46 L CA -2.780 52.064 54.840 0.006 0.000 0.807 46 L CB 1.410 43.532 42.059 0.105 0.000 1.231 46 L HN -0.183 nan 8.230 nan 0.000 0.438 47 P HA -0.225 nan 4.420 nan 0.000 0.216 47 P C 0.294 177.333 177.300 -0.436 0.000 1.167 47 P CA 1.918 64.869 63.100 -0.249 0.000 0.933 47 P CB 0.079 31.630 31.700 -0.248 0.000 0.793 48 F N -2.783 117.063 119.950 -0.173 0.000 2.879 48 F HA 0.465 4.991 4.527 -0.000 0.000 0.354 48 F C 1.286 177.099 175.800 0.023 0.000 1.291 48 F CA -0.211 57.749 58.000 -0.067 0.000 1.238 48 F CB -0.194 38.773 39.000 -0.056 0.000 1.005 48 F HN -0.017 nan 8.300 nan 0.000 0.508 49 G N 1.045 109.915 108.800 0.117 0.000 2.321 49 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 49 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 49 G C 0.147 175.259 174.900 0.352 0.000 1.018 49 G CA 0.280 45.462 45.100 0.137 0.000 0.855 49 G HN 0.164 nan 8.290 nan 0.000 0.507 50 K N -0.270 120.346 120.400 0.360 0.000 2.375 50 K HA 0.725 5.045 4.320 -0.000 0.000 0.249 50 K C 0.539 177.330 176.600 0.319 0.000 0.942 50 K CA -0.861 55.664 56.287 0.395 0.000 0.806 50 K CB 2.196 34.879 32.500 0.305 0.000 1.227 50 K HN 0.481 nan 8.250 nan 0.000 0.430 51 I N -1.071 119.620 120.570 0.202 0.000 2.797 51 I HA 0.612 4.782 4.170 -0.000 0.000 0.307 51 I C -2.319 173.921 176.117 0.204 0.000 1.033 51 I CA -2.564 58.819 61.300 0.138 0.000 1.071 51 I CB 1.970 39.928 38.000 -0.070 0.000 1.255 51 I HN 0.269 nan 8.210 nan 0.000 0.445 52 P HA 0.387 nan 4.420 nan 0.000 0.276 52 P C -0.854 176.516 177.300 0.117 0.000 1.244 52 P CA -0.180 62.998 63.100 0.129 0.000 0.801 52 P CB 1.406 33.056 31.700 -0.083 0.000 1.006 53 I N -1.556 119.094 120.570 0.134 0.000 2.740 53 I HA 0.684 4.854 4.170 -0.000 0.000 0.303 53 I C -1.226 174.971 176.117 0.132 0.000 1.044 53 I CA -1.507 59.877 61.300 0.141 0.000 1.064 53 I CB 2.133 40.226 38.000 0.154 0.000 1.249 53 I HN 0.086 nan 8.210 nan 0.000 0.433 54 L N 3.373 124.673 121.223 0.128 0.000 2.376 54 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 54 L C -0.822 176.147 176.870 0.165 0.000 0.987 54 L CA 0.066 55.007 54.840 0.169 0.000 0.828 54 L CB 1.769 43.928 42.059 0.168 0.000 1.249 54 L HN 0.682 nan 8.230 nan 0.000 0.409 55 E N 3.845 124.148 120.200 0.172 0.000 2.200 55 E HA 0.543 4.893 4.350 -0.000 0.000 0.283 55 E C -1.226 175.445 176.600 0.119 0.000 1.015 55 E CA -0.460 56.009 56.400 0.115 0.000 0.819 55 E CB 1.782 31.530 29.700 0.080 0.000 1.081 55 E HN 0.416 nan 8.360 nan 0.000 0.397 56 V N 4.048 123.995 119.914 0.056 0.000 2.419 56 V HA 0.097 4.217 4.120 -0.000 0.000 0.287 56 V C -0.541 175.509 176.094 -0.074 0.000 1.017 56 V CA -0.849 61.426 62.300 -0.041 0.000 0.844 56 V CB 1.396 33.244 31.823 0.043 0.000 1.011 56 V HN 0.771 nan 8.190 nan 0.000 0.429 57 D N 4.204 124.535 120.400 -0.115 0.000 2.708 57 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 57 D C 1.409 177.683 176.300 -0.043 0.000 1.146 57 D CA 1.931 55.882 54.000 -0.081 0.000 0.662 57 D CB -1.062 39.691 40.800 -0.079 0.000 1.059 57 D HN 1.441 nan 8.370 nan 0.000 0.428 58 G N -1.436 107.346 108.800 -0.029 0.000 2.179 58 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 58 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 58 G C 0.361 175.258 174.900 -0.005 0.000 0.977 58 G CA 0.383 45.475 45.100 -0.014 0.000 0.641 58 G HN 0.496 nan 8.290 nan 0.000 0.533 59 L N 1.544 122.764 121.223 -0.005 0.000 2.326 59 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 59 L C 0.351 177.234 176.870 0.023 0.000 1.092 59 L CA -0.309 54.532 54.840 0.002 0.000 0.810 59 L CB 1.492 43.543 42.059 -0.013 0.000 1.153 59 L HN 0.082 nan 8.230 nan 0.000 0.439 60 T N 4.934 119.507 114.554 0.033 0.000 2.743 60 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 60 T C -0.093 174.657 174.700 0.083 0.000 0.972 60 T CA -0.381 61.756 62.100 0.061 0.000 0.967 60 T CB 0.451 69.353 68.868 0.057 0.000 0.926 60 T HN 0.265 nan 8.240 nan 0.000 0.459 61 L N 5.083 126.358 121.223 0.086 0.000 2.331 61 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 61 L C 0.485 177.447 176.870 0.155 0.000 1.022 61 L CA -1.121 53.766 54.840 0.079 0.000 0.812 61 L CB 1.169 43.211 42.059 -0.029 0.000 1.257 61 L HN 0.730 nan 8.230 nan 0.000 0.435 62 H N 2.023 121.102 119.070 0.014 0.000 2.908 62 H HA 0.478 5.034 4.556 -0.000 0.000 0.350 62 H C -1.396 173.924 175.328 -0.013 0.000 1.217 62 H CA -0.836 55.231 56.048 0.032 0.000 1.168 62 H CB 1.846 31.668 29.762 0.100 0.000 1.891 62 H HN 0.528 nan 8.280 nan 0.000 0.566 63 Q N 0.563 120.289 119.800 -0.124 0.000 2.584 63 Q HA -0.139 4.201 4.340 -0.000 0.000 0.235 63 Q C 1.039 176.947 176.000 -0.154 0.000 1.360 63 Q CA 0.831 56.524 55.803 -0.183 0.000 0.626 63 Q CB -1.202 27.328 28.738 -0.347 0.000 0.753 63 Q HN 1.014 nan 8.270 nan 0.000 0.316 64 S N 1.442 117.073 115.700 -0.116 0.000 2.399 64 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 64 S C 1.622 176.106 174.600 -0.193 0.000 1.022 64 S CA 1.415 59.520 58.200 -0.157 0.000 0.983 64 S CB 0.024 63.130 63.200 -0.157 0.000 0.803 64 S HN 0.607 nan 8.310 nan 0.000 0.480 65 L N 0.804 121.938 121.223 -0.149 0.000 2.179 65 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 65 L C 3.157 179.933 176.870 -0.156 0.000 1.096 65 L CA 0.831 55.599 54.840 -0.119 0.000 0.779 65 L CB -0.851 41.193 42.059 -0.024 0.000 0.922 65 L HN 0.457 nan 8.230 nan 0.000 0.443 66 A N 0.836 123.562 122.820 -0.157 0.000 1.873 66 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 66 A C 2.209 179.689 177.584 -0.172 0.000 1.186 66 A CA 1.327 53.272 52.037 -0.153 0.000 0.616 66 A CB -0.548 18.339 19.000 -0.189 0.000 0.823 66 A HN 0.282 nan 8.150 nan 0.000 0.442 67 I N -0.121 120.330 120.570 -0.198 0.000 2.127 67 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 67 I C 3.009 178.952 176.117 -0.289 0.000 1.075 67 I CA 1.177 62.368 61.300 -0.181 0.000 1.334 67 I CB -0.407 37.483 38.000 -0.183 0.000 1.040 67 I HN 0.361 nan 8.210 nan 0.000 0.405 68 A N 0.594 123.135 122.820 -0.466 0.000 1.908 68 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 68 A C 2.435 179.372 177.584 -1.077 0.000 1.181 68 A CA 2.020 53.576 52.037 -0.802 0.000 0.627 68 A CB -0.698 17.736 19.000 -0.944 0.000 0.818 68 A HN 0.369 nan 8.150 nan 0.000 0.445 69 R N -2.163 117.817 120.500 -0.867 0.000 2.075 69 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 69 R C 2.102 178.204 176.300 -0.331 0.000 1.126 69 R CA 1.732 57.475 56.100 -0.595 0.000 0.963 69 R CB -0.481 29.716 30.300 -0.173 0.000 0.858 69 R HN 0.638 nan 8.270 nan 0.000 0.435 70 Y N 1.063 121.169 120.300 -0.323 0.000 2.145 70 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 70 Y C 1.738 177.510 175.900 -0.212 0.000 1.145 70 Y CA 1.735 59.710 58.100 -0.207 0.000 1.148 70 Y CB -0.259 38.111 38.460 -0.151 0.000 0.981 70 Y HN 0.032 nan 8.280 nan 0.000 0.507 71 L N -0.274 120.738 121.223 -0.350 0.000 2.201 71 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 71 L C 2.355 178.992 176.870 -0.389 0.000 1.105 71 L CA 1.782 56.378 54.840 -0.406 0.000 0.775 71 L CB -0.827 40.987 42.059 -0.409 0.000 0.913 71 L HN 0.415 nan 8.230 nan 0.000 0.440 72 T N -4.393 109.895 114.554 -0.443 0.000 3.081 72 T HA 0.021 4.371 4.350 -0.000 0.000 0.255 72 T C 0.993 175.557 174.700 -0.227 0.000 1.113 72 T CA -0.265 61.624 62.100 -0.351 0.000 1.082 72 T CB -0.019 68.544 68.868 -0.509 0.000 0.939 72 T HN -0.064 nan 8.240 nan 0.000 0.506 73 K N 2.852 123.107 120.400 -0.243 0.000 2.491 73 K HA 0.019 4.339 4.320 -0.000 0.000 0.279 73 K C 0.154 176.674 176.600 -0.133 0.000 1.026 73 K CA 0.309 56.499 56.287 -0.161 0.000 1.070 73 K CB 0.051 32.445 32.500 -0.176 0.000 0.887 73 K HN 0.363 nan 8.250 nan 0.000 0.481 74 N N 0.410 119.062 118.700 -0.079 0.000 2.782 74 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 74 N C -0.084 175.397 175.510 -0.047 0.000 1.101 74 N CA 1.529 54.545 53.050 -0.057 0.000 0.764 74 N CB -1.438 37.012 38.487 -0.061 0.000 1.122 74 N HN 0.811 nan 8.380 nan 0.000 0.561 75 T N -3.436 111.090 114.554 -0.048 0.000 2.926 75 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 75 T C 0.824 175.519 174.700 -0.007 0.000 1.054 75 T CA -0.160 61.929 62.100 -0.019 0.000 1.015 75 T CB 1.851 70.710 68.868 -0.016 0.000 1.167 75 T HN 0.017 nan 8.240 nan 0.000 0.526 76 D N 0.105 120.522 120.400 0.027 0.000 2.378 76 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 76 D C 1.482 177.742 176.300 -0.068 0.000 1.012 76 D CA 0.356 54.358 54.000 0.003 0.000 0.905 76 D CB -0.469 40.350 40.800 0.032 0.000 0.895 76 D HN 0.489 nan 8.370 nan 0.000 0.532 77 L N -0.313 120.860 121.223 -0.083 0.000 2.418 77 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 77 L C 1.427 178.291 176.870 -0.010 0.000 1.125 77 L CA -0.039 54.691 54.840 -0.182 0.000 0.835 77 L CB -0.272 41.636 42.059 -0.251 0.000 0.953 77 L HN 0.105 nan 8.230 nan 0.000 0.454 78 A N 0.150 122.978 122.820 0.013 0.000 2.313 78 A HA 0.502 4.822 4.320 -0.000 0.000 0.261 78 A C 0.719 178.316 177.584 0.021 0.000 1.090 78 A CA 0.130 52.212 52.037 0.076 0.000 0.807 78 A CB 0.025 19.040 19.000 0.026 0.000 1.055 78 A HN 0.206 nan 8.150 nan 0.000 0.492 79 G N -0.022 108.797 108.800 0.032 0.000 2.559 79 G HA2 0.220 4.180 3.960 -0.000 0.000 0.235 79 G HA3 0.220 4.180 3.960 -0.000 0.000 0.235 79 G C 0.357 175.258 174.900 0.002 0.000 1.266 79 G CA -0.314 44.788 45.100 0.004 0.000 0.847 79 G HN 0.701 nan 8.290 nan 0.000 0.583 80 N N -0.691 118.009 118.700 -0.001 0.000 2.494 80 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 80 N C 1.193 176.706 175.510 0.006 0.000 1.076 80 N CA 1.163 54.213 53.050 -0.001 0.000 0.908 80 N CB 0.211 38.698 38.487 -0.001 0.000 0.967 80 N HN 0.747 nan 8.380 nan 0.000 0.449 81 T N -3.706 110.854 114.554 0.010 0.000 2.812 81 T HA 0.412 4.762 4.350 -0.000 0.000 0.294 81 T C 0.711 175.412 174.700 0.002 0.000 1.159 81 T CA -0.652 61.453 62.100 0.008 0.000 1.008 81 T CB 1.705 70.582 68.868 0.014 0.000 1.289 81 T HN -0.344 nan 8.240 nan 0.000 0.514 82 E N 0.101 120.297 120.200 -0.006 0.000 2.077 82 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 82 E C 1.900 178.473 176.600 -0.044 0.000 0.989 82 E CA 1.351 57.740 56.400 -0.019 0.000 0.800 82 E CB -0.239 29.449 29.700 -0.019 0.000 0.746 82 E HN 0.652 nan 8.360 nan 0.000 0.452 83 M N 0.003 119.575 119.600 -0.048 0.000 2.349 83 M HA -0.110 4.370 4.480 -0.000 0.000 0.266 83 M C 1.585 177.813 176.300 -0.120 0.000 1.076 83 M CA 1.179 56.408 55.300 -0.119 0.000 1.126 83 M CB 0.151 32.706 32.600 -0.075 0.000 1.392 83 M HN 0.073 nan 8.290 nan 0.000 0.440 84 E N 0.006 120.217 120.200 0.019 0.000 2.077 84 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 84 E C 1.904 178.523 176.600 0.031 0.000 0.989 84 E CA 1.402 57.855 56.400 0.089 0.000 0.800 84 E CB -0.119 29.619 29.700 0.064 0.000 0.746 84 E HN 0.652 nan 8.360 nan 0.000 0.452 85 Q N 0.003 119.800 119.800 -0.004 0.000 2.124 85 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 85 Q C 2.411 178.389 176.000 -0.037 0.000 0.977 85 Q CA 1.293 57.096 55.803 -0.001 0.000 0.850 85 Q CB -0.336 28.413 28.738 0.017 0.000 0.901 85 Q HN 0.320 nan 8.270 nan 0.000 0.429 86 C N 0.455 119.694 119.300 -0.100 0.000 2.429 86 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 86 C C 2.481 177.385 174.990 -0.143 0.000 1.262 86 C CA 0.691 59.619 59.018 -0.151 0.000 1.733 86 C CB -0.866 26.729 27.740 -0.242 0.000 2.010 86 C HN 0.530 nan 8.230 nan 0.000 0.483 87 H N -0.172 118.883 119.070 -0.025 0.000 2.357 87 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 87 H C 2.401 177.678 175.328 -0.086 0.000 1.082 87 H CA 1.899 57.933 56.048 -0.023 0.000 1.342 87 H CB -0.818 28.965 29.762 0.035 0.000 1.389 87 H HN 0.395 nan 8.280 nan 0.000 0.511 88 V N 1.566 121.476 119.914 -0.006 0.000 2.233 88 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 88 V C 2.114 178.030 176.094 -0.297 0.000 1.050 88 V CA 2.201 64.381 62.300 -0.200 0.000 1.010 88 V CB -0.395 31.283 31.823 -0.242 0.000 0.637 88 V HN 0.336 nan 8.190 nan 0.000 0.444 89 D N 0.158 120.443 120.400 -0.191 0.000 2.133 89 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 89 D C 2.170 178.392 176.300 -0.131 0.000 0.997 89 D CA 1.716 55.624 54.000 -0.153 0.000 0.840 89 D CB -0.434 40.342 40.800 -0.041 0.000 0.947 89 D HN 0.461 nan 8.370 nan 0.000 0.452 90 A N 0.936 123.700 122.820 -0.093 0.000 1.877 90 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 90 A C 2.194 179.713 177.584 -0.109 0.000 1.186 90 A CA 0.967 52.960 52.037 -0.073 0.000 0.620 90 A CB -0.503 18.480 19.000 -0.028 0.000 0.822 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 I N -0.073 120.406 120.570 -0.152 0.000 2.252 91 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 91 I C 2.562 178.627 176.117 -0.086 0.000 1.102 91 I CA 1.068 62.261 61.300 -0.178 0.000 1.385 91 I CB -1.356 36.524 38.000 -0.200 0.000 1.064 91 I HN 0.129 nan 8.210 nan 0.000 0.414 92 V N 1.203 121.026 119.914 -0.153 0.000 2.287 92 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 92 V C 2.244 178.353 176.094 0.026 0.000 1.053 92 V CA 2.026 64.256 62.300 -0.115 0.000 1.027 92 V CB -0.661 30.845 31.823 -0.528 0.000 0.646 92 V HN 0.334 nan 8.190 nan 0.000 0.447 93 D N -0.295 120.090 120.400 -0.026 0.000 2.117 93 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 93 D C 2.295 178.635 176.300 0.067 0.000 0.987 93 D CA 1.804 55.821 54.000 0.028 0.000 0.829 93 D CB -0.445 40.355 40.800 -0.000 0.000 0.961 93 D HN 0.400 nan 8.370 nan 0.000 0.460 94 T N 1.234 115.806 114.554 0.030 0.000 2.720 94 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 94 T C 2.217 176.990 174.700 0.123 0.000 1.037 94 T CA 0.709 62.831 62.100 0.037 0.000 1.144 94 T CB -0.273 68.566 68.868 -0.049 0.000 0.864 94 T HN 0.132 nan 8.240 nan 0.000 0.444 95 L N 0.421 121.742 121.223 0.163 0.000 2.027 95 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 95 L C 2.546 179.593 176.870 0.295 0.000 1.074 95 L CA 1.379 56.364 54.840 0.241 0.000 0.745 95 L CB -0.485 41.719 42.059 0.241 0.000 0.898 95 L HN 0.199 nan 8.230 nan 0.000 0.433 96 D N -0.131 120.473 120.400 0.341 0.000 2.117 96 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 96 D C 1.768 178.209 176.300 0.234 0.000 0.982 96 D CA 1.050 55.247 54.000 0.327 0.000 0.828 96 D CB 0.102 41.074 40.800 0.287 0.000 0.967 96 D HN 0.156 nan 8.370 nan 0.000 0.464 97 D N -0.601 119.916 120.400 0.195 0.000 2.133 97 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 97 D C 1.764 178.190 176.300 0.211 0.000 1.001 97 D CA 0.706 54.804 54.000 0.163 0.000 0.844 97 D CB -0.457 40.421 40.800 0.131 0.000 0.944 97 D HN 0.260 nan 8.370 nan 0.000 0.447 98 F N 1.005 121.024 119.950 0.115 0.000 2.113 98 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 98 F C 2.183 178.135 175.800 0.255 0.000 1.103 98 F CA 1.075 59.154 58.000 0.132 0.000 1.248 98 F CB -0.228 38.858 39.000 0.143 0.000 0.999 98 F HN -0.169 nan 8.300 nan 0.000 0.475 99 M N -0.313 119.395 119.600 0.179 0.000 2.279 99 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 99 M C 2.178 178.709 176.300 0.384 0.000 1.062 99 M CA 1.187 56.622 55.300 0.224 0.000 1.099 99 M CB -1.715 31.007 32.600 0.204 0.000 1.394 99 M HN 0.092 nan 8.290 nan 0.000 0.426 100 S N -0.253 115.594 115.700 0.245 0.000 2.461 100 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 100 S C 2.089 176.741 174.600 0.087 0.000 1.005 100 S CA 0.561 58.898 58.200 0.228 0.000 0.942 100 S CB -0.359 62.935 63.200 0.156 0.000 0.776 100 S HN 0.512 nan 8.310 nan 0.000 0.514 101 C N 0.921 120.172 119.300 -0.082 0.000 2.425 101 C HA 0.077 4.537 4.460 -0.000 0.000 0.277 101 C C 0.990 175.669 174.990 -0.518 0.000 1.280 101 C CA -0.338 58.499 59.018 -0.302 0.000 1.744 101 C CB -1.368 26.099 27.740 -0.455 0.000 1.989 101 C HN 0.443 nan 8.230 nan 0.000 0.491 102 F N 2.962 122.486 119.950 -0.710 0.000 2.590 102 F HA 0.145 4.672 4.527 0.000 0.000 0.389 102 F C -1.391 173.809 175.800 -1.000 0.000 1.049 102 F CA -1.598 55.639 58.000 -1.271 0.000 1.199 102 F CB -0.055 37.693 39.000 -2.088 0.000 1.058 102 F HN 0.146 nan 8.300 nan 0.000 0.556 103 P HA -0.054 nan 4.420 nan 0.000 0.231 103 P C 0.234 177.572 177.300 0.063 0.000 1.756 103 P CA 0.133 63.156 63.100 -0.128 0.000 0.990 103 P CB -0.481 31.192 31.700 -0.044 0.000 1.973 104 W N 1.747 123.163 121.300 0.193 0.000 2.331 104 W HA -0.106 4.554 4.660 0.000 0.000 0.291 104 W C 2.077 178.667 176.519 0.119 0.000 1.214 104 W CA 0.904 58.364 57.345 0.192 0.000 1.228 104 W CB -0.920 28.619 29.460 0.130 0.000 1.135 104 W HN 0.230 nan 8.180 nan 0.000 0.537 105 A N -0.181 122.820 122.820 0.301 0.000 2.345 105 A HA 0.143 4.463 4.320 -0.000 0.000 0.225 105 A C 0.348 178.017 177.584 0.141 0.000 1.243 105 A CA -0.171 51.988 52.037 0.204 0.000 0.875 105 A CB -0.479 18.642 19.000 0.201 0.000 0.929 105 A HN 0.038 nan 8.150 nan 0.000 0.502 106 E N 0.607 120.882 120.200 0.126 0.000 2.384 106 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 106 E C 1.078 177.718 176.600 0.066 0.000 1.012 106 E CA 0.125 56.575 56.400 0.083 0.000 0.901 106 E CB 0.622 30.365 29.700 0.072 0.000 0.967 106 E HN 0.119 nan 8.360 nan 0.000 0.435 107 K N 3.337 123.768 120.400 0.052 0.000 2.141 107 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 107 K C -0.186 176.430 176.600 0.027 0.000 1.045 107 K CA 0.690 57.002 56.287 0.041 0.000 0.971 107 K CB 0.153 32.678 32.500 0.042 0.000 0.795 107 K HN 0.438 nan 8.250 nan 0.000 0.459 108 K N 2.760 123.174 120.400 0.024 0.000 2.351 108 K HA -0.005 4.315 4.320 -0.000 0.000 0.287 108 K C 1.209 177.815 176.600 0.010 0.000 1.068 108 K CA -0.204 56.092 56.287 0.015 0.000 0.998 108 K CB 0.694 33.202 32.500 0.013 0.000 0.968 108 K HN 0.057 nan 8.250 nan 0.000 0.464 109 Q N 2.271 122.073 119.800 0.003 0.000 2.062 109 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 109 Q C 1.233 177.229 176.000 -0.007 0.000 0.996 109 Q CA 2.392 58.191 55.803 -0.007 0.000 0.859 109 Q CB -0.236 28.496 28.738 -0.011 0.000 0.920 109 Q HN 0.779 nan 8.270 nan 0.000 0.415 110 D N -0.810 119.590 120.400 -0.001 0.000 2.310 110 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 110 D C 1.654 177.958 176.300 0.007 0.000 0.965 110 D CA 0.673 54.675 54.000 0.002 0.000 0.879 110 D CB -0.177 40.625 40.800 0.003 0.000 0.921 110 D HN 0.072 nan 8.370 nan 0.000 0.510 111 V N -0.268 119.651 119.914 0.008 0.000 2.725 111 V HA -0.083 4.037 4.120 -0.000 0.000 0.247 111 V C 2.326 178.435 176.094 0.025 0.000 1.058 111 V CA 1.203 63.509 62.300 0.009 0.000 1.080 111 V CB -0.400 31.426 31.823 0.006 0.000 0.713 111 V HN 0.122 nan 8.190 nan 0.000 0.465 112 K N 1.349 121.768 120.400 0.032 0.000 1.984 112 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 112 K C 1.986 178.633 176.600 0.079 0.000 1.046 112 K CA 1.880 58.206 56.287 0.065 0.000 0.934 112 K CB -0.333 32.168 32.500 0.001 0.000 0.717 112 K HN 0.490 nan 8.250 nan 0.000 0.438 113 E N -0.097 120.105 120.200 0.004 0.000 2.070 113 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 113 E C 2.235 178.876 176.600 0.068 0.000 1.004 113 E CA 1.662 58.065 56.400 0.004 0.000 0.805 113 E CB -0.128 29.570 29.700 -0.003 0.000 0.744 113 E HN 0.301 nan 8.360 nan 0.000 0.451 114 Q N 0.218 120.048 119.800 0.051 0.000 2.083 114 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 114 Q C 1.979 178.001 176.000 0.037 0.000 0.969 114 Q CA 1.220 57.048 55.803 0.042 0.000 0.838 114 Q CB -0.111 28.637 28.738 0.016 0.000 0.900 114 Q HN 0.172 nan 8.270 nan 0.000 0.436 115 M N -0.785 118.830 119.600 0.024 0.000 2.159 115 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 115 M C 1.279 177.507 176.300 -0.120 0.000 1.063 115 M CA 1.407 56.666 55.300 -0.068 0.000 1.110 115 M CB -0.508 32.026 32.600 -0.110 0.000 1.374 115 M HN 0.251 nan 8.290 nan 0.000 0.411 116 F N 0.481 120.330 119.950 -0.167 0.000 2.095 116 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 116 F C 2.097 177.877 175.800 -0.034 0.000 1.104 116 F CA 1.992 59.920 58.000 -0.120 0.000 1.232 116 F CB -1.121 37.822 39.000 -0.095 0.000 0.987 116 F HN 0.267 nan 8.300 nan 0.000 0.475 117 N N 0.037 118.844 118.700 0.178 0.000 2.069 117 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 117 N C 1.686 177.249 175.510 0.088 0.000 1.031 117 N CA 1.476 54.608 53.050 0.136 0.000 0.852 117 N CB -0.364 38.189 38.487 0.110 0.000 1.018 117 N HN 0.207 nan 8.380 nan 0.000 0.423 118 E N 0.395 120.605 120.200 0.016 0.000 2.033 118 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 118 E C 1.994 178.603 176.600 0.015 0.000 1.011 118 E CA 0.967 57.360 56.400 -0.011 0.000 0.815 118 E CB -0.369 29.268 29.700 -0.106 0.000 0.755 118 E HN 0.296 nan 8.360 nan 0.000 0.451 119 L N -0.014 121.128 121.223 -0.135 0.000 2.012 119 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 119 L C 2.420 179.416 176.870 0.210 0.000 1.073 119 L CA 1.016 55.776 54.840 -0.133 0.000 0.748 119 L CB -0.470 41.042 42.059 -0.911 0.000 0.891 119 L HN 0.162 nan 8.230 nan 0.000 0.431 120 L N -1.047 120.309 121.223 0.222 0.000 2.109 120 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 120 L C 2.305 179.326 176.870 0.252 0.000 1.086 120 L CA 1.319 56.364 54.840 0.341 0.000 0.760 120 L CB -0.582 41.678 42.059 0.335 0.000 0.910 120 L HN 0.241 nan 8.230 nan 0.000 0.437 121 T N -2.569 112.110 114.554 0.209 0.000 3.065 121 T HA -0.048 4.302 4.350 -0.000 0.000 0.252 121 T C 1.142 175.953 174.700 0.185 0.000 1.099 121 T CA 0.469 62.672 62.100 0.172 0.000 1.063 121 T CB 0.144 69.101 68.868 0.148 0.000 0.948 121 T HN 0.272 nan 8.240 nan 0.000 0.506 122 Y N 1.314 121.670 120.300 0.095 0.000 2.569 122 Y HA 0.209 4.759 4.550 -0.000 0.000 0.278 122 Y C 1.857 177.844 175.900 0.144 0.000 1.130 122 Y CA 0.328 58.490 58.100 0.102 0.000 1.280 122 Y CB 0.404 38.898 38.460 0.056 0.000 1.379 122 Y HN 0.010 nan 8.280 nan 0.000 0.508 123 N N 0.576 119.496 118.700 0.367 0.000 2.251 123 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 123 N C 1.795 177.269 175.510 -0.059 0.000 1.019 123 N CA 1.328 54.500 53.050 0.202 0.000 0.862 123 N CB -0.576 38.062 38.487 0.251 0.000 0.992 123 N HN 0.421 nan 8.380 nan 0.000 0.429 124 A N 1.580 124.385 122.820 -0.025 0.000 1.892 124 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 124 A C -0.200 177.334 177.584 -0.083 0.000 1.188 124 A CA 1.503 53.451 52.037 -0.148 0.000 0.631 124 A CB -1.593 17.536 19.000 0.216 0.000 0.822 124 A HN 0.206 nan 8.150 nan 0.000 0.447 125 P HA -0.150 nan 4.420 nan 0.000 0.215 125 P C 0.815 178.038 177.300 -0.129 0.000 1.153 125 P CA 1.679 64.748 63.100 -0.053 0.000 0.853 125 P CB -0.236 31.407 31.700 -0.094 0.000 0.788 126 H N -1.586 117.421 119.070 -0.105 0.000 2.387 126 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 126 H C 1.830 177.071 175.328 -0.144 0.000 1.090 126 H CA 1.030 57.011 56.048 -0.111 0.000 1.332 126 H CB -0.831 28.864 29.762 -0.111 0.000 1.386 126 H HN -0.001 nan 8.280 nan 0.000 0.516 127 L N -0.253 120.912 121.223 -0.097 0.000 2.046 127 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 127 L C 1.790 178.554 176.870 -0.175 0.000 1.077 127 L CA 1.491 56.225 54.840 -0.178 0.000 0.747 127 L CB -0.334 41.513 42.059 -0.353 0.000 0.896 127 L HN 0.226 nan 8.230 nan 0.000 0.432 128 M N -1.130 118.356 119.600 -0.190 0.000 2.117 128 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 128 M C 2.265 178.273 176.300 -0.487 0.000 1.065 128 M CA 1.454 56.549 55.300 -0.343 0.000 1.114 128 M CB -1.488 30.893 32.600 -0.366 0.000 1.361 128 M HN 0.338 nan 8.290 nan 0.000 0.408 129 Q N 0.669 120.309 119.800 -0.268 0.000 2.050 129 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 129 Q C 1.708 177.655 176.000 -0.089 0.000 0.980 129 Q CA 1.543 57.287 55.803 -0.099 0.000 0.840 129 Q CB -0.444 28.291 28.738 -0.005 0.000 0.898 129 Q HN 0.486 nan 8.270 nan 0.000 0.424 130 D N 0.020 120.370 120.400 -0.085 0.000 2.097 130 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 130 D C 1.940 178.194 176.300 -0.077 0.000 0.989 130 D CA 0.539 54.503 54.000 -0.059 0.000 0.827 130 D CB -0.100 40.666 40.800 -0.057 0.000 0.966 130 D HN 0.120 nan 8.370 nan 0.000 0.456 131 L N 1.160 122.281 121.223 -0.169 0.000 2.042 131 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 131 L C 2.067 178.834 176.870 -0.172 0.000 1.076 131 L CA 1.572 56.281 54.840 -0.219 0.000 0.749 131 L CB -1.188 40.602 42.059 -0.449 0.000 0.893 131 L HN 0.063 nan 8.230 nan 0.000 0.432 132 D N -0.888 119.388 120.400 -0.207 0.000 2.117 132 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 132 D C 1.943 178.208 176.300 -0.059 0.000 0.987 132 D CA 1.544 55.468 54.000 -0.127 0.000 0.829 132 D CB 0.329 41.097 40.800 -0.053 0.000 0.961 132 D HN 0.229 nan 8.370 nan 0.000 0.460 133 T N -0.668 113.866 114.554 -0.033 0.000 2.737 133 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 133 T C 1.711 176.398 174.700 -0.023 0.000 1.038 133 T CA 1.183 63.272 62.100 -0.018 0.000 1.144 133 T CB -0.617 68.251 68.868 -0.000 0.000 0.866 133 T HN 0.259 nan 8.240 nan 0.000 0.434 134 Y N 1.500 121.729 120.300 -0.118 0.000 2.165 134 Y HA -0.121 4.429 4.550 -0.000 0.000 0.286 134 Y C 2.111 177.931 175.900 -0.133 0.000 1.155 134 Y CA 0.973 58.998 58.100 -0.124 0.000 1.164 134 Y CB -0.429 37.948 38.460 -0.137 0.000 0.978 134 Y HN 0.103 nan 8.280 nan 0.000 0.513 135 L N 0.254 121.421 121.223 -0.093 0.000 2.056 135 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 135 L C 1.870 178.626 176.870 -0.191 0.000 1.078 135 L CA 1.624 56.364 54.840 -0.167 0.000 0.749 135 L CB -1.311 40.667 42.059 -0.136 0.000 0.901 135 L HN 0.515 nan 8.230 nan 0.000 0.433 136 G N -0.633 108.080 108.800 -0.144 0.000 2.632 136 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.322 136 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.322 136 G C 0.948 175.782 174.900 -0.109 0.000 1.326 136 G CA 0.349 45.377 45.100 -0.119 0.000 0.986 136 G HN 0.850 nan 8.290 nan 0.000 0.541 137 G N -0.033 108.704 108.800 -0.104 0.000 2.848 137 G HA2 0.303 4.263 3.960 -0.000 0.000 0.208 137 G HA3 0.303 4.263 3.960 -0.000 0.000 0.208 137 G C 0.955 175.793 174.900 -0.103 0.000 1.152 137 G CA 0.898 45.943 45.100 -0.092 0.000 0.789 137 G HN 0.688 nan 8.290 nan 0.000 0.531 138 R N -0.195 120.232 120.500 -0.121 0.000 2.679 138 R HA 0.242 4.582 4.340 -0.000 0.000 0.269 138 R C 1.376 177.587 176.300 -0.149 0.000 1.076 138 R CA 0.006 56.037 56.100 -0.115 0.000 1.160 138 R CB 0.764 30.995 30.300 -0.115 0.000 1.054 138 R HN 0.278 nan 8.270 nan 0.000 0.507 139 E N 0.995 121.086 120.200 -0.182 0.000 2.086 139 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 139 E C -0.501 175.767 176.600 -0.553 0.000 0.975 139 E CA 0.728 56.877 56.400 -0.418 0.000 0.813 139 E CB 0.333 29.755 29.700 -0.463 0.000 0.768 139 E HN 0.409 nan 8.360 nan 0.000 0.457 140 W N -0.805 120.486 121.300 -0.016 0.000 2.962 140 W HA 0.361 5.021 4.660 -0.000 0.000 0.341 140 W C 0.691 177.190 176.519 -0.033 0.000 1.155 140 W CA -0.851 56.489 57.345 -0.007 0.000 1.165 140 W CB 0.698 30.158 29.460 0.001 0.000 1.435 140 W HN -0.170 nan 8.180 nan 0.000 0.546 141 L N 1.207 122.578 121.223 0.245 0.000 2.042 141 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 141 L C 0.215 177.166 176.870 0.135 0.000 1.076 141 L CA 1.442 56.376 54.840 0.157 0.000 0.749 141 L CB -0.360 41.783 42.059 0.142 0.000 0.893 141 L HN 0.276 nan 8.230 nan 0.000 0.432 142 I N -1.308 119.329 120.570 0.111 0.000 2.533 142 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 142 I C 0.576 176.726 176.117 0.054 0.000 1.056 142 I CA -0.140 61.198 61.300 0.062 0.000 1.057 142 I CB 1.470 39.502 38.000 0.053 0.000 1.240 142 I HN 0.147 nan 8.210 nan 0.000 0.423 143 G N 5.004 113.825 108.800 0.036 0.000 2.569 143 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.259 143 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.259 143 G C 0.274 175.226 174.900 0.086 0.000 1.263 143 G CA 0.408 45.532 45.100 0.041 0.000 0.928 143 G HN 1.001 nan 8.290 nan 0.000 0.572 144 N N 0.083 118.835 118.700 0.087 0.000 2.204 144 N HA 0.326 5.066 4.740 -0.000 0.000 0.219 144 N C 0.435 176.072 175.510 0.212 0.000 1.151 144 N CA 1.103 54.248 53.050 0.159 0.000 0.867 144 N CB 0.350 38.895 38.487 0.098 0.000 1.043 144 N HN 1.629 nan 8.380 nan 0.000 0.516 145 S N -1.614 114.095 115.700 0.015 0.000 2.607 145 S HA 0.423 4.893 4.470 -0.000 0.000 0.273 145 S C -0.693 173.434 174.600 -0.789 0.000 1.148 145 S CA -0.830 57.154 58.200 -0.359 0.000 0.833 145 S CB 1.701 64.781 63.200 -0.200 0.000 1.130 145 S HN -0.041 nan 8.310 nan 0.000 0.470 146 V N 2.583 121.660 119.914 -1.395 0.000 2.763 146 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 146 V C 0.261 175.943 176.094 -0.686 0.000 1.059 146 V CA 1.303 62.832 62.300 -1.285 0.000 1.138 146 V CB 0.530 31.504 31.823 -1.416 0.000 0.940 146 V HN 1.346 nan 8.190 nan 0.000 0.489 147 T N 4.237 118.472 114.554 -0.532 0.000 2.887 147 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 147 T C 0.693 175.085 174.700 -0.512 0.000 1.087 147 T CA -0.170 61.680 62.100 -0.416 0.000 1.009 147 T CB 1.301 70.017 68.868 -0.253 0.000 1.203 147 T HN 0.905 nan 8.240 nan 0.000 0.518 148 W N 0.348 121.318 121.300 -0.550 0.000 2.538 148 W HA 0.135 4.795 4.660 0.000 0.000 0.254 148 W C 1.340 177.790 176.519 -0.114 0.000 1.249 148 W CA 0.604 57.675 57.345 -0.456 0.000 1.253 148 W CB -1.606 27.679 29.460 -0.291 0.000 1.130 148 W HN 0.790 nan 8.180 nan 0.000 0.618 149 A N 1.468 124.030 122.820 -0.430 0.000 1.968 149 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 149 A C 1.851 179.484 177.584 0.082 0.000 1.169 149 A CA 1.675 53.550 52.037 -0.271 0.000 0.638 149 A CB -0.704 18.107 19.000 -0.314 0.000 0.812 149 A HN 0.163 nan 8.150 nan 0.000 0.446 150 D N -0.700 119.767 120.400 0.112 0.000 2.149 150 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 150 D C 1.538 178.161 176.300 0.538 0.000 0.972 150 D CA 0.905 55.119 54.000 0.357 0.000 0.835 150 D CB -0.281 40.738 40.800 0.365 0.000 0.966 150 D HN 0.378 nan 8.370 nan 0.000 0.476 151 F N 0.574 120.659 119.950 0.225 0.000 2.102 151 F HA -0.165 4.362 4.527 0.000 0.000 0.298 151 F C 2.373 178.270 175.800 0.162 0.000 1.105 151 F CA 0.322 58.470 58.000 0.247 0.000 1.239 151 F CB -1.290 37.866 39.000 0.260 0.000 0.991 151 F HN -0.012 nan 8.300 nan 0.000 0.474 152 Y N -0.233 120.214 120.300 0.245 0.000 2.224 152 Y HA -0.261 4.289 4.550 -0.000 0.000 0.289 152 Y C 2.519 178.496 175.900 0.128 0.000 1.146 152 Y CA 1.383 59.547 58.100 0.107 0.000 1.182 152 Y CB -0.803 37.693 38.460 0.060 0.000 0.983 152 Y HN 0.284 nan 8.280 nan 0.000 0.524 153 W N 1.107 122.457 121.300 0.084 0.000 2.355 153 W HA -0.221 4.439 4.660 0.000 0.000 0.309 153 W C 1.986 178.515 176.519 0.016 0.000 1.206 153 W CA 2.011 59.369 57.345 0.022 0.000 1.284 153 W CB -0.400 29.105 29.460 0.075 0.000 1.145 153 W HN 0.130 nan 8.180 nan 0.000 0.502 154 E N 1.204 121.253 120.200 -0.252 0.000 2.077 154 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 154 E C 2.182 178.587 176.600 -0.325 0.000 0.989 154 E CA 1.810 57.998 56.400 -0.353 0.000 0.800 154 E CB -0.677 29.060 29.700 0.062 0.000 0.746 154 E HN 0.434 nan 8.360 nan 0.000 0.452 155 I N 0.277 120.682 120.570 -0.276 0.000 2.142 155 I HA -0.356 3.814 4.170 -0.000 0.000 0.240 155 I C 2.788 178.702 176.117 -0.338 0.000 1.078 155 I CA 1.081 62.185 61.300 -0.327 0.000 1.343 155 I CB -0.374 37.380 38.000 -0.411 0.000 1.046 155 I HN 0.210 nan 8.210 nan 0.000 0.405 156 C N 0.572 119.609 119.300 -0.438 0.000 2.432 156 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 156 C C 3.312 178.131 174.990 -0.284 0.000 1.249 156 C CA 1.485 60.290 59.018 -0.356 0.000 1.725 156 C CB -1.139 26.396 27.740 -0.341 0.000 2.028 156 C HN 0.655 nan 8.230 nan 0.000 0.477 157 S N 0.076 115.465 115.700 -0.517 0.000 2.399 157 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 157 S C 1.537 175.961 174.600 -0.293 0.000 1.022 157 S CA 2.016 59.882 58.200 -0.557 0.000 0.983 157 S CB -0.997 61.424 63.200 -1.299 0.000 0.803 157 S HN 0.626 nan 8.310 nan 0.000 0.480 158 T N 2.318 116.715 114.554 -0.261 0.000 2.720 158 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 158 T C 1.946 176.609 174.700 -0.063 0.000 1.037 158 T CA 2.051 64.071 62.100 -0.133 0.000 1.144 158 T CB -0.872 67.937 68.868 -0.098 0.000 0.864 158 T HN 0.594 nan 8.240 nan 0.000 0.444 159 T N 2.142 116.670 114.554 -0.044 0.000 2.770 159 T HA 0.128 4.478 4.350 -0.000 0.000 0.263 159 T C 2.022 176.830 174.700 0.181 0.000 1.039 159 T CA 0.691 62.833 62.100 0.070 0.000 1.142 159 T CB -0.393 68.523 68.868 0.080 0.000 0.868 159 T HN 0.235 nan 8.240 nan 0.000 0.435 160 L N 0.639 121.927 121.223 0.108 0.000 2.042 160 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 160 L C 2.458 179.444 176.870 0.192 0.000 1.076 160 L CA 1.181 56.126 54.840 0.174 0.000 0.749 160 L CB -0.678 41.482 42.059 0.168 0.000 0.893 160 L HN 0.249 nan 8.230 nan 0.000 0.432 161 L N -1.033 120.243 121.223 0.088 0.000 2.131 161 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 161 L C 2.498 179.393 176.870 0.040 0.000 1.092 161 L CA 0.656 55.533 54.840 0.062 0.000 0.759 161 L CB -0.415 41.649 42.059 0.008 0.000 0.903 161 L HN 0.064 nan 8.230 nan 0.000 0.435 162 V N -0.699 119.216 119.914 0.001 0.000 2.343 162 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 162 V C 2.004 177.958 176.094 -0.233 0.000 1.051 162 V CA 1.990 64.193 62.300 -0.161 0.000 1.036 162 V CB -0.483 31.169 31.823 -0.285 0.000 0.654 162 V HN 0.301 nan 8.190 nan 0.000 0.451 163 F N -0.451 119.533 119.950 0.055 0.000 2.569 163 F HA 0.217 4.744 4.527 0.000 0.000 0.295 163 F C 1.407 177.268 175.800 0.102 0.000 1.115 163 F CA 0.609 58.662 58.000 0.088 0.000 1.450 163 F CB 0.354 39.437 39.000 0.139 0.000 1.107 163 F HN -0.017 nan 8.300 nan 0.000 0.563 164 K N 0.598 121.151 120.400 0.256 0.000 2.814 164 K HA 0.244 4.564 4.320 -0.000 0.000 0.205 164 K C -2.510 174.169 176.600 0.132 0.000 1.093 164 K CA -1.499 54.906 56.287 0.197 0.000 1.035 164 K CB 1.027 33.668 32.500 0.234 0.000 1.220 164 K HN -0.190 nan 8.250 nan 0.000 0.576 165 P HA -0.151 nan 4.420 nan 0.000 0.222 165 P C 0.311 177.651 177.300 0.066 0.000 1.147 165 P CA 1.035 64.171 63.100 0.059 0.000 0.790 165 P CB 0.137 31.858 31.700 0.034 0.000 0.780 166 D N -1.110 119.337 120.400 0.078 0.000 2.325 166 D HA -0.027 4.613 4.640 -0.000 0.000 0.225 166 D C 1.580 177.940 176.300 0.100 0.000 1.096 166 D CA -0.203 53.842 54.000 0.074 0.000 0.844 166 D CB -0.888 39.948 40.800 0.060 0.000 0.925 166 D HN 0.046 nan 8.370 nan 0.000 0.513 167 L N -0.053 121.244 121.223 0.123 0.000 2.043 167 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 167 L C 1.657 178.657 176.870 0.217 0.000 1.075 167 L CA 1.655 56.592 54.840 0.161 0.000 0.752 167 L CB -0.085 42.070 42.059 0.161 0.000 0.891 167 L HN 0.138 nan 8.230 nan 0.000 0.432 168 L N -1.194 120.146 121.223 0.196 0.000 2.818 168 L HA 0.142 4.482 4.340 -0.000 0.000 0.243 168 L C 1.118 178.083 176.870 0.158 0.000 1.185 168 L CA -0.359 54.631 54.840 0.250 0.000 0.988 168 L CB -0.272 41.929 42.059 0.236 0.000 1.292 168 L HN 0.079 nan 8.230 nan 0.000 0.519 169 D N 0.945 121.403 120.400 0.096 0.000 2.182 169 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 169 D C 1.291 177.575 176.300 -0.027 0.000 0.986 169 D CA 1.284 55.304 54.000 0.033 0.000 0.847 169 D CB 0.108 40.921 40.800 0.022 0.000 0.942 169 D HN 0.252 nan 8.370 nan 0.000 0.467 170 N N -0.148 118.483 118.700 -0.115 0.000 2.204 170 N HA -0.006 4.734 4.740 -0.000 0.000 0.219 170 N C -0.374 174.861 175.510 -0.457 0.000 1.151 170 N CA 0.034 52.914 53.050 -0.283 0.000 0.867 170 N CB 0.504 38.786 38.487 -0.342 0.000 1.043 170 N HN 0.290 nan 8.380 nan 0.000 0.516 171 H N 0.210 119.298 119.070 0.029 0.000 2.336 171 H HA 0.217 4.773 4.556 -0.000 0.000 0.230 171 H C -1.568 173.786 175.328 0.044 0.000 1.426 171 H CA -1.277 54.789 56.048 0.030 0.000 1.359 171 H CB 1.416 31.206 29.762 0.048 0.000 1.555 171 H HN 0.056 nan 8.280 nan 0.000 0.512 172 P HA -0.145 nan 4.420 nan 0.000 0.218 172 P C 1.447 178.790 177.300 0.071 0.000 1.148 172 P CA 0.919 64.062 63.100 0.072 0.000 0.822 172 P CB 0.411 32.128 31.700 0.029 0.000 0.784 173 R N -0.593 119.942 120.500 0.058 0.000 2.148 173 R HA 0.025 4.365 4.340 -0.000 0.000 0.227 173 R C 2.495 178.815 176.300 0.034 0.000 1.103 173 R CA 0.863 56.975 56.100 0.019 0.000 0.983 173 R CB -0.623 29.669 30.300 -0.013 0.000 0.874 173 R HN 0.289 nan 8.270 nan 0.000 0.451 174 L N -0.166 121.112 121.223 0.092 0.000 2.162 174 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 174 L C 2.282 179.368 176.870 0.359 0.000 1.086 174 L CA 0.586 55.528 54.840 0.169 0.000 0.778 174 L CB -0.277 41.884 42.059 0.170 0.000 0.928 174 L HN -0.014 nan 8.230 nan 0.000 0.446 175 V N -0.338 119.727 119.914 0.251 0.000 2.343 175 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 175 V C 2.585 178.773 176.094 0.155 0.000 1.051 175 V CA 2.311 64.729 62.300 0.197 0.000 1.036 175 V CB -0.785 31.116 31.823 0.130 0.000 0.654 175 V HN 0.450 nan 8.190 nan 0.000 0.451 176 T N 0.588 115.205 114.554 0.104 0.000 2.665 176 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 176 T C 1.900 176.637 174.700 0.063 0.000 1.035 176 T CA 2.034 64.165 62.100 0.051 0.000 1.151 176 T CB -0.396 68.470 68.868 -0.003 0.000 0.862 176 T HN 0.298 nan 8.240 nan 0.000 0.438 177 L N 1.160 122.451 121.223 0.113 0.000 2.046 177 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 177 L C 2.444 179.506 176.870 0.320 0.000 1.077 177 L CA 1.695 56.639 54.840 0.174 0.000 0.747 177 L CB -0.493 41.680 42.059 0.190 0.000 0.896 177 L HN 0.095 nan 8.230 nan 0.000 0.432 178 R N -0.479 120.239 120.500 0.364 0.000 2.091 178 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 178 R C 2.303 178.710 176.300 0.178 0.000 1.136 178 R CA 1.858 58.100 56.100 0.236 0.000 0.959 178 R CB -0.320 30.054 30.300 0.123 0.000 0.856 178 R HN 0.345 nan 8.270 nan 0.000 0.437 179 K N 0.670 121.154 120.400 0.141 0.000 2.063 179 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 179 K C 2.030 178.704 176.600 0.123 0.000 1.048 179 K CA 1.562 57.912 56.287 0.104 0.000 0.928 179 K CB 0.013 32.556 32.500 0.070 0.000 0.713 179 K HN 0.113 nan 8.250 nan 0.000 0.442 180 K N 0.307 120.780 120.400 0.122 0.000 2.026 180 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 180 K C 2.095 178.908 176.600 0.354 0.000 1.048 180 K CA 1.406 57.781 56.287 0.147 0.000 0.929 180 K CB -0.218 32.207 32.500 -0.125 0.000 0.713 180 K HN -0.056 nan 8.250 nan 0.000 0.439 181 V N 1.972 122.139 119.914 0.422 0.000 2.287 181 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 181 V C 2.150 178.395 176.094 0.251 0.000 1.053 181 V CA 1.809 64.375 62.300 0.443 0.000 1.027 181 V CB -0.542 31.558 31.823 0.461 0.000 0.646 181 V HN 0.368 nan 8.190 nan 0.000 0.447 182 Q N -0.378 119.531 119.800 0.182 0.000 2.364 182 Q HA -0.042 4.298 4.340 -0.000 0.000 0.207 182 Q C 2.107 178.163 176.000 0.094 0.000 0.970 182 Q CA 1.284 57.147 55.803 0.100 0.000 0.888 182 Q CB -0.279 28.507 28.738 0.080 0.000 0.951 182 Q HN 0.693 nan 8.270 nan 0.000 0.469 183 A N 0.455 123.358 122.820 0.138 0.000 2.178 183 A HA 0.097 4.417 4.320 -0.000 0.000 0.211 183 A C 0.851 178.527 177.584 0.153 0.000 1.157 183 A CA -0.196 51.918 52.037 0.128 0.000 0.780 183 A CB 0.039 19.115 19.000 0.127 0.000 0.828 183 A HN 0.213 nan 8.150 nan 0.000 0.476 184 I N 1.192 121.882 120.570 0.200 0.000 2.664 184 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 184 I C -1.464 174.740 176.117 0.145 0.000 1.154 184 I CA -1.295 60.138 61.300 0.222 0.000 1.402 184 I CB 0.938 39.127 38.000 0.315 0.000 1.395 184 I HN 0.084 nan 8.210 nan 0.000 0.545 185 P HA -0.267 nan 4.420 nan 0.000 0.216 185 P C 1.387 178.727 177.300 0.067 0.000 1.154 185 P CA 1.556 64.701 63.100 0.077 0.000 0.865 185 P CB 0.230 31.967 31.700 0.062 0.000 0.789 186 A N -0.988 121.880 122.820 0.080 0.000 1.930 186 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 186 A C 2.315 179.930 177.584 0.052 0.000 1.175 186 A CA 1.703 53.782 52.037 0.070 0.000 0.627 186 A CB -1.569 17.470 19.000 0.064 0.000 0.815 186 A HN 0.046 nan 8.150 nan 0.000 0.443 187 V N -0.186 119.730 119.914 0.003 0.000 2.283 187 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 187 V C 3.072 179.116 176.094 -0.084 0.000 1.039 187 V CA 1.797 63.988 62.300 -0.181 0.000 1.016 187 V CB -1.337 30.306 31.823 -0.299 0.000 0.650 187 V HN 0.592 nan 8.190 nan 0.000 0.449 188 A N 0.694 123.504 122.820 -0.016 0.000 1.917 188 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 188 A C 2.049 179.632 177.584 -0.003 0.000 1.182 188 A CA 2.313 54.348 52.037 -0.004 0.000 0.633 188 A CB -0.739 18.275 19.000 0.024 0.000 0.819 188 A HN 0.617 nan 8.150 nan 0.000 0.448 189 N N -1.293 117.426 118.700 0.032 0.000 2.244 189 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 189 N C 1.603 177.159 175.510 0.076 0.000 1.016 189 N CA 1.230 54.307 53.050 0.046 0.000 0.866 189 N CB -0.450 38.076 38.487 0.065 0.000 0.980 189 N HN 0.864 nan 8.380 nan 0.000 0.430 190 W N 2.069 123.321 121.300 -0.080 0.000 2.379 190 W HA -0.023 4.637 4.660 -0.000 0.000 0.307 190 W C 1.670 178.147 176.519 -0.069 0.000 1.200 190 W CA 0.578 57.877 57.345 -0.075 0.000 1.297 190 W CB -0.307 29.070 29.460 -0.139 0.000 1.140 190 W HN -0.077 nan 8.180 nan 0.000 0.507 191 I N 1.366 121.782 120.570 -0.257 0.000 2.248 191 I HA -0.380 3.790 4.170 -0.000 0.000 0.248 191 I C 2.447 178.389 176.117 -0.292 0.000 1.107 191 I CA 1.709 62.830 61.300 -0.299 0.000 1.373 191 I CB -0.503 37.423 38.000 -0.123 0.000 1.055 191 I HN -0.039 nan 8.210 nan 0.000 0.418 192 K N 0.618 120.898 120.400 -0.200 0.000 2.025 192 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 192 K C 2.186 178.665 176.600 -0.202 0.000 1.049 192 K CA 1.573 57.767 56.287 -0.155 0.000 0.933 192 K CB -0.123 32.326 32.500 -0.084 0.000 0.714 192 K HN 0.403 nan 8.250 nan 0.000 0.438 193 R N 1.650 121.996 120.500 -0.257 0.000 2.210 193 R HA 0.005 4.345 4.340 -0.000 0.000 0.203 193 R C 0.487 176.537 176.300 -0.416 0.000 1.010 193 R CA 0.045 55.995 56.100 -0.250 0.000 1.008 193 R CB -0.331 29.896 30.300 -0.122 0.000 0.923 193 R HN 0.035 nan 8.270 nan 0.000 0.469 194 R N 2.025 122.047 120.500 -0.796 0.000 2.698 194 R HA 0.184 4.524 4.340 -0.000 0.000 0.266 194 R C -2.226 173.858 176.300 -0.360 0.000 1.026 194 R CA -1.491 54.094 56.100 -0.860 0.000 1.102 194 R CB -0.494 29.073 30.300 -1.221 0.000 0.978 194 R HN -0.048 nan 8.270 nan 0.000 0.436 195 P HA -0.094 nan 4.420 nan 0.000 0.265 195 P C -1.029 176.216 177.300 -0.091 0.000 1.193 195 P CA 0.088 63.130 63.100 -0.096 0.000 0.765 195 P CB 0.586 32.272 31.700 -0.023 0.000 0.823 196 Q N 2.627 122.380 119.800 -0.080 0.000 2.293 196 Q HA 0.316 4.656 4.340 -0.000 0.000 0.263 196 Q C -0.498 175.477 176.000 -0.043 0.000 1.002 196 Q CA -0.021 55.741 55.803 -0.068 0.000 0.910 196 Q CB 0.213 28.911 28.738 -0.066 0.000 1.185 196 Q HN 0.583 nan 8.270 nan 0.000 0.401 197 T N 0.108 114.643 114.554 -0.032 0.000 2.883 197 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 197 T C 0.426 175.107 174.700 -0.032 0.000 1.117 197 T CA -0.976 61.111 62.100 -0.021 0.000 1.006 197 T CB 1.590 70.464 68.868 0.009 0.000 1.191 197 T HN 0.657 nan 8.240 nan 0.000 0.508 198 K N 0.071 120.447 120.400 -0.041 0.000 2.031 198 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 198 K C 0.528 177.109 176.600 -0.033 0.000 1.049 198 K CA 0.735 56.980 56.287 -0.070 0.000 0.939 198 K CB -0.128 32.314 32.500 -0.097 0.000 0.717 198 K HN 0.585 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.230 121.223 0.011 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.866 54.840 0.044 0.000 0.813 199 L CB 0.000 42.092 42.059 0.055 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502