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 1iyi_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF 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 0.000 177.038 177.300 -0.436 0.000 1.155 2 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 2 P CB 0.000 31.471 31.700 -0.381 0.000 0.726 3 N N 0.202 118.702 118.700 -0.333 0.000 2.472 3 N HA 0.369 7.890 4.740 4.635 0.000 0.277 3 N C -1.044 174.299 175.510 -0.278 0.000 1.081 3 N CA -0.240 52.671 53.050 -0.232 0.000 0.973 3 N CB 0.783 39.207 38.487 -0.105 0.000 1.105 3 N HN 0.305 nan 8.380 nan 0.000 0.470 4 Y N 1.095 121.414 120.300 0.030 0.000 2.364 4 Y HA 0.322 7.654 4.550 4.637 0.000 0.340 4 Y C 0.116 176.057 175.900 0.068 0.000 0.975 4 Y CA -0.837 57.302 58.100 0.064 0.000 1.089 4 Y CB 1.833 40.312 38.460 0.030 0.000 1.192 4 Y HN 0.260 nan 8.280 nan 0.000 0.454 5 K N 4.158 124.724 120.400 0.277 0.000 2.579 5 K HA 0.426 7.527 4.320 4.635 0.000 0.250 5 K C -2.069 174.684 176.600 0.255 0.000 0.952 5 K CA -0.820 55.595 56.287 0.214 0.000 0.857 5 K CB 1.149 33.718 32.500 0.114 0.000 1.123 5 K HN 0.644 nan 8.250 nan 0.000 0.433 6 L N 3.521 124.935 121.223 0.318 0.000 2.275 6 L HA 0.452 7.573 4.340 4.635 0.000 0.288 6 L C -1.011 176.040 176.870 0.302 0.000 1.046 6 L CA 0.485 55.507 54.840 0.303 0.000 0.805 6 L CB 1.680 43.952 42.059 0.355 0.000 1.193 6 L HN 0.563 nan 8.230 nan 0.000 0.426 7 T N 5.262 119.973 114.554 0.262 0.000 2.792 7 T HA 0.578 7.709 4.350 4.635 0.000 0.280 7 T C -1.466 173.386 174.700 0.254 0.000 0.990 7 T CA -0.154 62.106 62.100 0.268 0.000 0.960 7 T CB 0.855 69.879 68.868 0.259 0.000 0.939 7 T HN 0.548 nan 8.240 nan 0.000 0.439 8 Y N 1.684 121.976 120.300 -0.013 0.000 2.788 8 Y HA 0.546 7.878 4.550 4.637 0.000 0.335 8 Y C -1.574 174.229 175.900 -0.162 0.000 1.287 8 Y CA -2.096 55.932 58.100 -0.119 0.000 1.068 8 Y CB 0.805 39.269 38.460 0.007 0.000 1.340 8 Y HN 0.612 nan 8.280 nan 0.000 0.449 9 F N 1.422 120.953 119.950 -0.698 0.000 2.390 9 F HA 0.191 7.498 4.527 4.634 0.000 0.307 9 F C 0.780 176.485 175.800 -0.158 0.000 1.227 9 F CA -0.283 57.448 58.000 -0.448 0.000 1.179 9 F CB 0.327 38.955 39.000 -0.620 0.000 1.280 9 F HN 0.455 nan 8.300 nan 0.000 0.548 10 N N 2.825 121.609 118.700 0.140 0.000 2.739 10 N HA 0.259 7.780 4.740 4.635 0.000 0.266 10 N C -1.301 174.279 175.510 0.116 0.000 1.168 10 N CA -0.002 53.120 53.050 0.119 0.000 1.055 10 N CB -0.430 38.098 38.487 0.068 0.000 1.393 10 N HN 0.579 nan 8.380 nan 0.000 0.514 11 M N -0.644 119.077 119.600 0.203 0.000 2.956 11 M HA 0.365 7.626 4.480 4.635 0.000 0.272 11 M C -0.173 176.310 176.300 0.305 0.000 1.132 11 M CA -0.948 54.469 55.300 0.194 0.000 0.805 11 M CB 1.518 34.193 32.600 0.126 0.000 1.639 11 M HN -0.127 nan 8.290 nan 0.000 0.520 12 R N 0.938 121.565 120.500 0.212 0.000 2.056 12 R HA 0.247 7.368 4.340 4.635 0.000 0.227 12 R C 1.389 177.782 176.300 0.156 0.000 1.149 12 R CA 1.825 58.039 56.100 0.191 0.000 0.937 12 R CB -0.894 29.476 30.300 0.116 0.000 0.835 12 R HN 1.029 nan 8.270 nan 0.000 0.430 13 G N 1.049 109.913 108.800 0.106 0.000 2.632 13 G HA2 -0.407 6.334 3.960 4.635 0.000 0.322 13 G HA3 -0.407 6.334 3.960 4.635 0.000 0.322 13 G C 0.535 175.375 174.900 -0.101 0.000 1.326 13 G CA 0.953 46.083 45.100 0.050 0.000 0.986 13 G HN 0.420 nan 8.290 nan 0.000 0.541 14 R N 0.769 121.155 120.500 -0.189 0.000 2.307 14 R HA 0.309 7.430 4.340 4.635 0.000 0.199 14 R C 2.673 178.711 176.300 -0.437 0.000 1.000 14 R CA 0.974 56.922 56.100 -0.253 0.000 1.023 14 R CB -0.160 30.063 30.300 -0.127 0.000 0.908 14 R HN 0.522 nan 8.270 nan 0.000 0.473 15 A N 0.420 122.781 122.820 -0.766 0.000 2.147 15 A HA -0.030 7.071 4.320 4.635 0.000 0.211 15 A C 1.782 179.243 177.584 -0.205 0.000 1.160 15 A CA 0.304 52.024 52.037 -0.527 0.000 0.781 15 A CB 0.136 18.755 19.000 -0.633 0.000 0.842 15 A HN 0.096 nan 8.150 nan 0.000 0.475 16 E N 0.272 120.398 120.200 -0.123 0.000 2.118 16 E HA -0.200 6.931 4.350 4.635 0.000 0.195 16 E C 1.569 178.094 176.600 -0.124 0.000 0.992 16 E CA 1.337 57.725 56.400 -0.019 0.000 0.804 16 E CB -0.337 29.348 29.700 -0.024 0.000 0.741 16 E HN 0.513 nan 8.360 nan 0.000 0.458 17 I N 0.137 120.638 120.570 -0.114 0.000 2.286 17 I HA -0.192 6.759 4.170 4.635 0.000 0.248 17 I C 1.860 177.908 176.117 -0.115 0.000 1.115 17 I CA 1.230 62.499 61.300 -0.052 0.000 1.392 17 I CB -0.150 37.922 38.000 0.120 0.000 1.065 17 I HN 0.198 nan 8.210 nan 0.000 0.418 18 I N 0.043 120.482 120.570 -0.219 0.000 2.252 18 I HA -0.246 6.705 4.170 4.635 0.000 0.245 18 I C 2.536 178.392 176.117 -0.436 0.000 1.102 18 I CA 1.047 62.102 61.300 -0.409 0.000 1.385 18 I CB -0.466 37.303 38.000 -0.384 0.000 1.064 18 I HN 0.141 nan 8.210 nan 0.000 0.414 19 R N -0.342 120.012 120.500 -0.244 0.000 2.096 19 R HA -0.178 6.943 4.340 4.635 0.000 0.235 19 R C 2.304 178.395 176.300 -0.349 0.000 1.127 19 R CA 1.371 57.279 56.100 -0.319 0.000 0.968 19 R CB -0.429 29.727 30.300 -0.240 0.000 0.861 19 R HN 0.290 nan 8.270 nan 0.000 0.440 20 Y N 0.975 121.057 120.300 -0.363 0.000 2.200 20 Y HA -0.110 7.216 4.550 4.627 0.000 0.290 20 Y C 2.169 177.977 175.900 -0.153 0.000 1.137 20 Y CA 0.622 58.532 58.100 -0.316 0.000 1.163 20 Y CB -0.360 37.911 38.460 -0.315 0.000 0.988 20 Y HN -0.037 nan 8.280 nan 0.000 0.518 21 I N -1.506 119.098 120.570 0.056 0.000 2.179 21 I HA -0.341 6.610 4.170 4.635 0.000 0.242 21 I C 2.103 178.187 176.117 -0.055 0.000 1.088 21 I CA 1.428 62.737 61.300 0.016 0.000 1.357 21 I CB -0.565 37.268 38.000 -0.277 0.000 1.051 21 I HN 0.083 nan 8.210 nan 0.000 0.409 22 F N 0.702 120.510 119.950 -0.236 0.000 2.134 22 F HA -0.267 7.041 4.527 4.636 0.000 0.299 22 F C 2.642 178.379 175.800 -0.105 0.000 1.097 22 F CA 0.887 58.724 58.000 -0.271 0.000 1.264 22 F CB -0.338 38.297 39.000 -0.610 0.000 1.001 22 F HN 0.048 nan 8.300 nan 0.000 0.479 23 A N -0.518 122.336 122.820 0.055 0.000 1.877 23 A HA -0.277 6.824 4.320 4.635 0.000 0.216 23 A C 1.917 179.557 177.584 0.094 0.000 1.186 23 A CA 1.554 53.612 52.037 0.035 0.000 0.620 23 A CB -1.447 17.495 19.000 -0.096 0.000 0.822 23 A HN 0.502 nan 8.150 nan 0.000 0.443 24 Y N 0.519 120.833 120.300 0.022 0.000 2.165 24 Y HA -0.125 7.202 4.550 4.629 0.000 0.286 24 Y C 1.753 177.701 175.900 0.081 0.000 1.155 24 Y CA 1.934 60.092 58.100 0.096 0.000 1.164 24 Y CB -0.161 38.466 38.460 0.277 0.000 0.978 24 Y HN 0.202 nan 8.280 nan 0.000 0.513 25 L N 0.210 121.536 121.223 0.172 0.000 2.599 25 L HA -0.001 7.120 4.340 4.635 0.000 0.230 25 L C 0.353 177.246 176.870 0.038 0.000 1.141 25 L CA 0.814 55.700 54.840 0.077 0.000 0.877 25 L CB -0.500 41.626 42.059 0.111 0.000 1.009 25 L HN 0.174 nan 8.230 nan 0.000 0.447 26 D N 1.424 121.849 120.400 0.041 0.000 2.697 26 D HA -0.221 7.200 4.640 4.635 0.000 0.238 26 D C -0.408 175.939 176.300 0.078 0.000 1.152 26 D CA 0.630 54.656 54.000 0.044 0.000 0.666 26 D CB -0.951 39.849 40.800 0.001 0.000 1.037 26 D HN 0.258 nan 8.370 nan 0.000 0.423 27 I N 1.442 122.090 120.570 0.131 0.000 2.378 27 I HA 0.184 7.135 4.170 4.635 0.000 0.291 27 I C 0.707 176.876 176.117 0.086 0.000 0.992 27 I CA -1.059 60.327 61.300 0.143 0.000 1.154 27 I CB 1.579 39.727 38.000 0.247 0.000 1.315 27 I HN -0.088 nan 8.210 nan 0.000 0.448 28 Q N 5.953 125.792 119.800 0.065 0.000 2.373 28 Q HA 0.331 7.452 4.340 4.635 0.000 0.255 28 Q C -1.031 174.966 176.000 -0.004 0.000 0.980 28 Q CA 0.112 55.923 55.803 0.012 0.000 0.882 28 Q CB 1.437 30.177 28.738 0.003 0.000 1.249 28 Q HN 0.630 nan 8.270 nan 0.000 0.438 29 Y N -2.780 117.343 120.300 -0.294 0.000 2.677 29 Y HA 0.397 7.728 4.550 4.635 0.000 0.334 29 Y C -1.020 174.781 175.900 -0.165 0.000 1.196 29 Y CA -1.217 56.682 58.100 -0.335 0.000 1.059 29 Y CB 1.234 39.113 38.460 -0.969 0.000 1.315 29 Y HN 0.525 nan 8.280 nan 0.000 0.455 30 E N 1.808 121.966 120.200 -0.071 0.000 2.130 30 E HA 0.119 7.250 4.350 4.635 0.000 0.284 30 E C -1.338 175.271 176.600 0.015 0.000 1.018 30 E CA -0.552 55.797 56.400 -0.085 0.000 0.817 30 E CB 0.653 30.364 29.700 0.018 0.000 1.078 30 E HN 0.645 nan 8.360 nan 0.000 0.396 31 D N 3.767 124.091 120.400 -0.128 0.000 2.494 31 D HA 0.042 7.463 4.640 4.635 0.000 0.217 31 D C -1.006 175.421 176.300 0.211 0.000 1.153 31 D CA -0.346 53.728 54.000 0.123 0.000 0.954 31 D CB -0.114 40.713 40.800 0.046 0.000 1.034 31 D HN 0.408 nan 8.370 nan 0.000 0.518 32 H N 2.934 122.091 119.070 0.145 0.000 2.800 32 H HA 0.356 7.693 4.556 4.635 0.000 0.291 32 H C -0.393 175.023 175.328 0.147 0.000 1.076 32 H CA -0.194 55.926 56.048 0.121 0.000 1.452 32 H CB 0.217 30.042 29.762 0.105 0.000 1.461 32 H HN 0.161 nan 8.280 nan 0.000 0.488 33 R N 6.124 126.511 120.500 -0.188 0.000 2.310 33 R HA 0.309 7.430 4.340 4.635 0.000 0.324 33 R C -0.083 176.047 176.300 -0.283 0.000 0.955 33 R CA -0.765 55.254 56.100 -0.134 0.000 0.830 33 R CB 1.034 31.354 30.300 0.033 0.000 1.154 33 R HN 0.673 nan 8.270 nan 0.000 0.458 34 I N -1.418 119.010 120.570 -0.237 0.000 2.677 34 I HA 0.409 7.360 4.170 4.635 0.000 0.305 34 I C -0.006 176.158 176.117 0.078 0.000 0.988 34 I CA -0.817 60.413 61.300 -0.116 0.000 1.260 34 I CB 1.168 39.141 38.000 -0.045 0.000 1.410 34 I HN 0.277 nan 8.210 nan 0.000 0.523 35 E N 2.934 123.196 120.200 0.103 0.000 2.250 35 E HA 0.172 7.303 4.350 4.635 0.000 0.269 35 E C 0.499 177.211 176.600 0.187 0.000 1.018 35 E CA -0.675 55.796 56.400 0.117 0.000 0.873 35 E CB 1.170 30.916 29.700 0.076 0.000 1.134 35 E HN 0.610 nan 8.360 nan 0.000 0.403 36 Q N 0.852 120.722 119.800 0.117 0.000 2.152 36 Q HA -0.180 6.941 4.340 4.635 0.000 0.206 36 Q C 1.768 177.888 176.000 0.199 0.000 0.985 36 Q CA 1.827 57.704 55.803 0.123 0.000 0.863 36 Q CB -0.429 28.296 28.738 -0.021 0.000 0.904 36 Q HN 0.633 nan 8.270 nan 0.000 0.422 37 A N 1.255 124.157 122.820 0.136 0.000 2.070 37 A HA -0.177 6.924 4.320 4.635 0.000 0.220 37 A C 1.533 179.208 177.584 0.153 0.000 1.159 37 A CA 1.603 53.716 52.037 0.126 0.000 0.656 37 A CB -0.209 18.840 19.000 0.082 0.000 0.800 37 A HN 0.218 nan 8.150 nan 0.000 0.453 38 D N -1.561 118.950 120.400 0.185 0.000 2.249 38 D HA -0.115 7.306 4.640 4.635 0.000 0.205 38 D C 1.549 177.988 176.300 0.232 0.000 0.962 38 D CA 0.181 54.288 54.000 0.178 0.000 0.860 38 D CB -0.462 40.438 40.800 0.167 0.000 0.955 38 D HN 0.741 nan 8.370 nan 0.000 0.505 39 W N 1.950 123.308 121.300 0.096 0.000 2.280 39 W HA -0.221 7.220 4.660 4.635 0.000 0.332 39 W C -1.139 175.419 176.519 0.065 0.000 1.300 39 W CA 1.407 58.814 57.345 0.103 0.000 1.274 39 W CB -1.200 28.365 29.460 0.175 0.000 1.141 39 W HN 0.067 nan 8.180 nan 0.000 0.474 40 P HA -0.217 nan 4.420 nan 0.000 0.216 40 P C 1.046 178.205 177.300 -0.235 0.000 1.153 40 P CA 2.569 65.534 63.100 -0.226 0.000 0.858 40 P CB -0.231 31.439 31.700 -0.050 0.000 0.789 41 E N -1.138 118.992 120.200 -0.117 0.000 2.046 41 E HA -0.113 7.018 4.350 4.635 0.000 0.190 41 E C 2.030 178.551 176.600 -0.132 0.000 0.982 41 E CA 0.835 57.179 56.400 -0.094 0.000 0.800 41 E CB -0.798 28.888 29.700 -0.024 0.000 0.756 41 E HN 0.079 nan 8.360 nan 0.000 0.449 42 I N 1.195 121.696 120.570 -0.115 0.000 2.127 42 I HA -0.294 6.657 4.170 4.635 0.000 0.241 42 I C 2.317 178.267 176.117 -0.277 0.000 1.075 42 I CA 1.451 62.688 61.300 -0.104 0.000 1.334 42 I CB -1.006 37.018 38.000 0.040 0.000 1.040 42 I HN 0.174 nan 8.210 nan 0.000 0.405 43 K N 1.022 121.024 120.400 -0.664 0.000 2.160 43 K HA -0.181 6.920 4.320 4.635 0.000 0.206 43 K C 2.052 178.412 176.600 -0.401 0.000 1.047 43 K CA 1.823 57.618 56.287 -0.820 0.000 0.930 43 K CB 0.039 31.676 32.500 -1.438 0.000 0.720 43 K HN 0.186 nan 8.250 nan 0.000 0.450 44 S N -0.071 115.442 115.700 -0.312 0.000 2.469 44 S HA -0.097 7.154 4.470 4.635 0.000 0.238 44 S C 1.630 176.140 174.600 -0.150 0.000 0.998 44 S CA 1.572 59.653 58.200 -0.198 0.000 0.957 44 S CB -0.146 62.962 63.200 -0.154 0.000 0.764 44 S HN 0.655 nan 8.310 nan 0.000 0.514 45 T N -0.703 113.767 114.554 -0.140 0.000 3.040 45 T HA 0.356 7.487 4.350 4.635 0.000 0.250 45 T C 0.358 175.007 174.700 -0.085 0.000 1.058 45 T CA -0.261 61.782 62.100 -0.094 0.000 0.988 45 T CB -0.311 68.522 68.868 -0.059 0.000 0.993 45 T HN 0.147 nan 8.240 nan 0.000 0.519 46 L N 2.744 123.906 121.223 -0.102 0.000 2.350 46 L HA 0.356 7.477 4.340 4.635 0.000 0.275 46 L C -0.812 175.974 176.870 -0.141 0.000 1.099 46 L CA -2.209 52.590 54.840 -0.069 0.000 0.808 46 L CB 0.788 42.838 42.059 -0.015 0.000 1.149 46 L HN -0.063 nan 8.230 nan 0.000 0.442 47 P HA -0.164 nan 4.420 nan 0.000 0.217 47 P C 0.597 177.461 177.300 -0.728 0.000 1.150 47 P CA 1.639 64.490 63.100 -0.415 0.000 0.832 47 P CB 0.169 31.662 31.700 -0.345 0.000 0.787 48 F N -1.432 118.401 119.950 -0.195 0.000 2.814 48 F HA 0.470 7.778 4.527 4.636 0.000 0.326 48 F C 1.443 177.238 175.800 -0.008 0.000 1.159 48 F CA 0.012 57.950 58.000 -0.103 0.000 1.234 48 F CB 0.093 39.022 39.000 -0.120 0.000 1.016 48 F HN -0.015 nan 8.300 nan 0.000 0.510 49 G N 0.773 109.614 108.800 0.068 0.000 2.187 49 G HA2 -0.276 6.465 3.960 4.635 0.000 0.261 49 G HA3 -0.276 6.465 3.960 4.635 0.000 0.261 49 G C 0.212 175.289 174.900 0.294 0.000 1.000 49 G CA 0.273 45.435 45.100 0.104 0.000 0.718 49 G HN 0.180 nan 8.290 nan 0.000 0.519 50 K N -0.179 120.396 120.400 0.292 0.000 2.395 50 K HA 0.775 7.876 4.320 4.635 0.000 0.247 50 K C 0.444 177.228 176.600 0.308 0.000 0.973 50 K CA -0.816 55.678 56.287 0.346 0.000 0.828 50 K CB 2.301 34.967 32.500 0.276 0.000 1.272 50 K HN 0.521 nan 8.250 nan 0.000 0.439 51 I N -1.437 119.306 120.570 0.287 0.000 2.957 51 I HA 0.593 7.543 4.170 4.635 0.000 0.310 51 I C -2.395 173.916 176.117 0.323 0.000 1.063 51 I CA -2.552 58.907 61.300 0.265 0.000 1.033 51 I CB 2.057 40.157 38.000 0.167 0.000 1.230 51 I HN 0.299 nan 8.210 nan 0.000 0.447 52 P HA 0.405 nan 4.420 nan 0.000 0.274 52 P C -0.944 176.450 177.300 0.158 0.000 1.246 52 P CA -0.121 63.095 63.100 0.194 0.000 0.795 52 P CB 1.462 33.147 31.700 -0.026 0.000 1.006 53 I N -1.963 118.703 120.570 0.161 0.000 2.828 53 I HA 0.669 7.619 4.170 4.635 0.000 0.302 53 I C -1.384 174.815 176.117 0.137 0.000 1.101 53 I CA -1.527 59.865 61.300 0.154 0.000 1.031 53 I CB 2.244 40.338 38.000 0.157 0.000 1.231 53 I HN 0.103 nan 8.210 nan 0.000 0.427 54 L N 3.226 124.521 121.223 0.120 0.000 2.404 54 L HA 0.541 7.662 4.340 4.635 0.000 0.272 54 L C -0.839 176.121 176.870 0.149 0.000 0.980 54 L CA 0.094 55.025 54.840 0.151 0.000 0.836 54 L CB 1.757 43.895 42.059 0.132 0.000 1.238 54 L HN 0.691 nan 8.230 nan 0.000 0.408 55 E N 3.910 124.208 120.200 0.165 0.000 2.200 55 E HA 0.514 7.645 4.350 4.635 0.000 0.283 55 E C -1.173 175.518 176.600 0.152 0.000 1.015 55 E CA -0.542 55.929 56.400 0.120 0.000 0.819 55 E CB 1.902 31.654 29.700 0.085 0.000 1.081 55 E HN 0.429 nan 8.360 nan 0.000 0.397 56 V N 3.895 123.866 119.914 0.094 0.000 2.376 56 V HA 0.075 6.976 4.120 4.635 0.000 0.287 56 V C -0.492 175.586 176.094 -0.027 0.000 1.015 56 V CA -0.817 61.512 62.300 0.048 0.000 0.834 56 V CB 1.355 33.250 31.823 0.119 0.000 1.001 56 V HN 0.752 nan 8.190 nan 0.000 0.428 57 D N 4.530 124.883 120.400 -0.078 0.000 2.686 57 D HA -0.192 7.229 4.640 4.635 0.000 0.235 57 D C 1.381 177.662 176.300 -0.031 0.000 1.160 57 D CA 1.997 55.959 54.000 -0.063 0.000 0.645 57 D CB -1.000 39.760 40.800 -0.067 0.000 1.039 57 D HN 1.391 nan 8.370 nan 0.000 0.423 58 G N -1.768 107.021 108.800 -0.018 0.000 2.199 58 G HA2 -0.312 6.429 3.960 4.635 0.000 0.254 58 G HA3 -0.312 6.429 3.960 4.635 0.000 0.254 58 G C 0.319 175.217 174.900 -0.003 0.000 0.982 58 G CA 0.359 45.453 45.100 -0.010 0.000 0.632 58 G HN 0.499 nan 8.290 nan 0.000 0.529 59 L N 1.279 122.501 121.223 -0.000 0.000 2.325 59 L HA 0.611 7.732 4.340 4.635 0.000 0.278 59 L C 0.232 177.111 176.870 0.015 0.000 1.023 59 L CA -0.805 54.036 54.840 0.002 0.000 0.811 59 L CB 2.017 44.070 42.059 -0.009 0.000 1.249 59 L HN 0.052 nan 8.230 nan 0.000 0.431 60 T N 3.919 118.488 114.554 0.025 0.000 2.799 60 T HA 0.567 7.698 4.350 4.635 0.000 0.286 60 T C -0.124 174.617 174.700 0.068 0.000 0.973 60 T CA -0.329 61.802 62.100 0.052 0.000 1.035 60 T CB 0.798 69.700 68.868 0.057 0.000 0.932 60 T HN 0.259 nan 8.240 nan 0.000 0.469 61 L N 4.641 125.901 121.223 0.062 0.000 2.334 61 L HA 0.646 7.767 4.340 4.635 0.000 0.273 61 L C 0.277 177.225 176.870 0.130 0.000 1.013 61 L CA -1.126 53.733 54.840 0.030 0.000 0.816 61 L CB 1.503 43.495 42.059 -0.111 0.000 1.278 61 L HN 0.771 nan 8.230 nan 0.000 0.431 62 H N 1.477 120.552 119.070 0.008 0.000 2.941 62 H HA 0.490 7.827 4.556 4.636 0.000 0.344 62 H C -1.435 173.890 175.328 -0.005 0.000 1.235 62 H CA -0.856 55.214 56.048 0.037 0.000 1.149 62 H CB 1.873 31.703 29.762 0.114 0.000 1.885 62 H HN 0.507 nan 8.280 nan 0.000 0.558 63 Q N 0.650 120.454 119.800 0.007 0.000 2.584 63 Q HA -0.141 6.980 4.340 4.635 0.000 0.235 63 Q C 1.186 177.127 176.000 -0.099 0.000 1.360 63 Q CA 0.800 56.558 55.803 -0.075 0.000 0.626 63 Q CB -0.965 27.640 28.738 -0.222 0.000 0.753 63 Q HN 1.046 nan 8.270 nan 0.000 0.316 64 S N 1.836 117.494 115.700 -0.070 0.000 2.372 64 S HA -0.211 7.040 4.470 4.635 0.000 0.227 64 S C 1.674 176.177 174.600 -0.161 0.000 1.044 64 S CA 1.798 59.926 58.200 -0.119 0.000 1.050 64 S CB -0.140 62.996 63.200 -0.107 0.000 0.901 64 S HN 0.625 nan 8.310 nan 0.000 0.447 65 L N 1.182 122.331 121.223 -0.124 0.000 2.156 65 L HA 0.098 7.219 4.340 4.635 0.000 0.208 65 L C 3.199 179.983 176.870 -0.144 0.000 1.095 65 L CA 0.903 55.682 54.840 -0.102 0.000 0.770 65 L CB -0.915 41.137 42.059 -0.012 0.000 0.914 65 L HN 0.483 nan 8.230 nan 0.000 0.439 66 A N 0.656 123.391 122.820 -0.141 0.000 1.898 66 A HA -0.145 6.956 4.320 4.635 0.000 0.216 66 A C 2.219 179.695 177.584 -0.179 0.000 1.181 66 A CA 1.348 53.296 52.037 -0.150 0.000 0.620 66 A CB -0.531 18.355 19.000 -0.190 0.000 0.819 66 A HN 0.320 nan 8.150 nan 0.000 0.442 67 I N -0.301 120.148 120.570 -0.202 0.000 2.252 67 I HA -0.256 6.695 4.170 4.635 0.000 0.245 67 I C 2.979 178.917 176.117 -0.298 0.000 1.102 67 I CA 0.987 62.175 61.300 -0.188 0.000 1.385 67 I CB -0.357 37.535 38.000 -0.180 0.000 1.064 67 I HN 0.354 nan 8.210 nan 0.000 0.414 68 A N 0.784 123.323 122.820 -0.468 0.000 1.908 68 A HA -0.262 6.839 4.320 4.635 0.000 0.218 68 A C 2.438 179.387 177.584 -1.059 0.000 1.181 68 A CA 1.885 53.442 52.037 -0.800 0.000 0.627 68 A CB -0.670 17.764 19.000 -0.945 0.000 0.818 68 A HN 0.350 nan 8.150 nan 0.000 0.445 69 R N -2.017 117.960 120.500 -0.872 0.000 2.081 69 R HA -0.190 6.931 4.340 4.635 0.000 0.235 69 R C 2.100 178.198 176.300 -0.335 0.000 1.131 69 R CA 1.879 57.630 56.100 -0.581 0.000 0.960 69 R CB -0.526 29.682 30.300 -0.154 0.000 0.856 69 R HN 0.624 nan 8.270 nan 0.000 0.436 70 Y N 1.179 121.275 120.300 -0.339 0.000 2.128 70 Y HA -0.208 7.124 4.550 4.637 0.000 0.284 70 Y C 1.768 177.517 175.900 -0.251 0.000 1.154 70 Y CA 1.804 59.766 58.100 -0.230 0.000 1.149 70 Y CB -0.348 38.005 38.460 -0.179 0.000 0.976 70 Y HN 0.046 nan 8.280 nan 0.000 0.505 71 L N -0.239 120.724 121.223 -0.432 0.000 2.201 71 L HA -0.160 6.961 4.340 4.635 0.000 0.212 71 L C 2.264 178.853 176.870 -0.468 0.000 1.105 71 L CA 1.792 56.310 54.840 -0.536 0.000 0.775 71 L CB -0.818 40.881 42.059 -0.600 0.000 0.913 71 L HN 0.431 nan 8.230 nan 0.000 0.440 72 T N -4.412 109.850 114.554 -0.486 0.000 3.081 72 T HA 0.051 7.182 4.350 4.635 0.000 0.250 72 T C 0.845 175.399 174.700 -0.244 0.000 1.100 72 T CA -0.313 61.563 62.100 -0.373 0.000 1.038 72 T CB -0.042 68.524 68.868 -0.504 0.000 0.962 72 T HN 0.062 nan 8.240 nan 0.000 0.516 73 K N 2.554 122.801 120.400 -0.256 0.000 2.489 73 K HA 0.076 7.177 4.320 4.635 0.000 0.278 73 K C 0.113 176.630 176.600 -0.138 0.000 1.000 73 K CA 0.084 56.272 56.287 -0.164 0.000 1.012 73 K CB 0.138 32.540 32.500 -0.164 0.000 0.903 73 K HN 0.213 nan 8.250 nan 0.000 0.485 74 N N 0.314 118.964 118.700 -0.084 0.000 2.782 74 N HA -0.163 7.358 4.740 4.635 0.000 0.251 74 N C -0.248 175.229 175.510 -0.054 0.000 1.101 74 N CA 1.684 54.697 53.050 -0.062 0.000 0.764 74 N CB -1.450 36.999 38.487 -0.064 0.000 1.122 74 N HN 0.851 nan 8.380 nan 0.000 0.561 75 T N -3.227 111.291 114.554 -0.059 0.000 2.926 75 T HA 0.408 7.539 4.350 4.635 0.000 0.289 75 T C 0.947 175.633 174.700 -0.024 0.000 1.054 75 T CA -0.285 61.795 62.100 -0.034 0.000 1.015 75 T CB 2.065 70.908 68.868 -0.041 0.000 1.167 75 T HN 0.031 nan 8.240 nan 0.000 0.526 76 D N 0.361 120.765 120.400 0.007 0.000 2.392 76 D HA -0.056 7.365 4.640 4.635 0.000 0.228 76 D C 1.466 177.715 176.300 -0.085 0.000 1.003 76 D CA 0.382 54.374 54.000 -0.013 0.000 0.917 76 D CB -0.130 40.691 40.800 0.034 0.000 0.890 76 D HN 0.515 nan 8.370 nan 0.000 0.532 77 L N -0.002 121.155 121.223 -0.111 0.000 2.529 77 L HA 0.195 7.316 4.340 4.635 0.000 0.223 77 L C 2.563 179.419 176.870 -0.023 0.000 1.113 77 L CA 0.372 55.088 54.840 -0.206 0.000 0.861 77 L CB 0.002 41.877 42.059 -0.307 0.000 1.012 77 L HN 0.010 nan 8.230 nan 0.000 0.461 78 A N 0.200 123.022 122.820 0.004 0.000 1.929 78 A HA 0.343 7.444 4.320 4.635 0.000 0.216 78 A C 1.200 178.819 177.584 0.059 0.000 1.176 78 A CA 1.110 53.200 52.037 0.090 0.000 0.628 78 A CB -0.255 18.758 19.000 0.021 0.000 0.816 78 A HN 0.413 nan 8.150 nan 0.000 0.444 79 G N -1.766 107.031 108.800 -0.005 0.000 2.627 79 G HA2 -0.048 6.693 3.960 4.635 0.000 0.680 79 G HA3 -0.048 6.693 3.960 4.635 0.000 0.680 79 G C -0.209 174.686 174.900 -0.008 0.000 1.341 79 G CA -0.103 44.990 45.100 -0.012 0.000 0.835 79 G HN 0.232 nan 8.290 nan 0.000 0.643 80 N N -0.723 117.973 118.700 -0.007 0.000 2.457 80 N HA 0.132 7.653 4.740 4.635 0.000 0.180 80 N C 1.147 176.659 175.510 0.003 0.000 1.050 80 N CA 1.182 54.230 53.050 -0.003 0.000 0.906 80 N CB 0.294 38.780 38.487 -0.001 0.000 0.968 80 N HN 0.908 nan 8.380 nan 0.000 0.445 81 T N -3.347 111.212 114.554 0.008 0.000 2.865 81 T HA 0.274 7.405 4.350 4.635 0.000 0.294 81 T C 0.437 175.135 174.700 -0.003 0.000 1.119 81 T CA -0.852 61.251 62.100 0.006 0.000 1.007 81 T CB 2.041 70.918 68.868 0.014 0.000 1.225 81 T HN -0.133 nan 8.240 nan 0.000 0.515 82 E N 0.006 120.198 120.200 -0.012 0.000 2.110 82 E HA -0.122 7.009 4.350 4.635 0.000 0.193 82 E C 1.848 178.414 176.600 -0.057 0.000 0.988 82 E CA 1.072 57.456 56.400 -0.027 0.000 0.804 82 E CB -0.149 29.535 29.700 -0.026 0.000 0.745 82 E HN 0.465 nan 8.360 nan 0.000 0.458 83 M N 0.595 120.161 119.600 -0.056 0.000 2.099 83 M HA -0.143 7.118 4.480 4.635 0.000 0.262 83 M C 1.952 178.155 176.300 -0.161 0.000 1.067 83 M CA 1.554 56.779 55.300 -0.125 0.000 1.124 83 M CB -0.694 31.886 32.600 -0.034 0.000 1.353 83 M HN 0.087 nan 8.290 nan 0.000 0.410 84 E N -0.336 119.883 120.200 0.031 0.000 2.150 84 E HA -0.209 6.922 4.350 4.635 0.000 0.193 84 E C 2.052 178.674 176.600 0.037 0.000 0.985 84 E CA 0.914 57.395 56.400 0.136 0.000 0.814 84 E CB -0.090 29.670 29.700 0.099 0.000 0.752 84 E HN 0.568 nan 8.360 nan 0.000 0.466 85 Q N -0.203 119.589 119.800 -0.014 0.000 2.170 85 Q HA -0.171 6.950 4.340 4.635 0.000 0.203 85 Q C 2.290 178.259 176.000 -0.052 0.000 0.976 85 Q CA 1.143 56.938 55.803 -0.015 0.000 0.858 85 Q CB -0.177 28.561 28.738 -0.001 0.000 0.907 85 Q HN 0.328 nan 8.270 nan 0.000 0.433 86 C N 0.086 119.313 119.300 -0.122 0.000 2.457 86 C HA -0.113 7.128 4.460 4.635 0.000 0.278 86 C C 2.416 177.310 174.990 -0.159 0.000 1.309 86 C CA 0.483 59.401 59.018 -0.166 0.000 1.735 86 C CB -0.810 26.780 27.740 -0.249 0.000 1.992 86 C HN 0.545 nan 8.230 nan 0.000 0.493 87 H N -0.066 118.983 119.070 -0.034 0.000 2.353 87 H HA -0.059 7.278 4.556 4.635 0.000 0.300 87 H C 2.395 177.661 175.328 -0.104 0.000 1.090 87 H CA 1.936 57.966 56.048 -0.031 0.000 1.327 87 H CB -0.771 29.020 29.762 0.049 0.000 1.383 87 H HN 0.393 nan 8.280 nan 0.000 0.508 88 V N 1.396 121.294 119.914 -0.027 0.000 2.287 88 V HA -0.229 6.672 4.120 4.635 0.000 0.248 88 V C 2.091 177.973 176.094 -0.354 0.000 1.053 88 V CA 2.025 64.183 62.300 -0.236 0.000 1.027 88 V CB -0.337 31.306 31.823 -0.300 0.000 0.646 88 V HN 0.319 nan 8.190 nan 0.000 0.447 89 D N 0.215 120.480 120.400 -0.225 0.000 2.117 89 D HA -0.129 7.292 4.640 4.635 0.000 0.197 89 D C 2.220 178.422 176.300 -0.163 0.000 0.987 89 D CA 1.692 55.580 54.000 -0.186 0.000 0.829 89 D CB -0.371 40.389 40.800 -0.065 0.000 0.961 89 D HN 0.432 nan 8.370 nan 0.000 0.460 90 A N 0.933 123.681 122.820 -0.119 0.000 1.877 90 A HA -0.150 6.950 4.320 4.635 0.000 0.216 90 A C 2.192 179.696 177.584 -0.133 0.000 1.186 90 A CA 0.905 52.883 52.037 -0.098 0.000 0.620 90 A CB -0.507 18.457 19.000 -0.059 0.000 0.822 90 A HN 0.130 nan 8.150 nan 0.000 0.443 91 I N -0.089 120.372 120.570 -0.181 0.000 2.226 91 I HA -0.168 6.783 4.170 4.635 0.000 0.245 91 I C 2.533 178.583 176.117 -0.111 0.000 1.100 91 I CA 1.127 62.306 61.300 -0.202 0.000 1.374 91 I CB -1.311 36.554 38.000 -0.225 0.000 1.057 91 I HN 0.132 nan 8.210 nan 0.000 0.413 92 V N 1.054 120.856 119.914 -0.187 0.000 2.343 92 V HA -0.274 6.627 4.120 4.635 0.000 0.247 92 V C 2.151 178.235 176.094 -0.016 0.000 1.051 92 V CA 1.938 64.147 62.300 -0.152 0.000 1.036 92 V CB -0.624 30.859 31.823 -0.565 0.000 0.654 92 V HN 0.305 nan 8.190 nan 0.000 0.451 93 D N -0.488 119.880 120.400 -0.055 0.000 2.178 93 D HA -0.110 7.311 4.640 4.635 0.000 0.202 93 D C 2.308 178.643 176.300 0.057 0.000 0.974 93 D CA 1.504 55.510 54.000 0.009 0.000 0.841 93 D CB -0.273 40.518 40.800 -0.015 0.000 0.953 93 D HN 0.361 nan 8.370 nan 0.000 0.478 94 T N 0.591 115.160 114.554 0.025 0.000 2.746 94 T HA -0.053 7.077 4.350 4.635 0.000 0.267 94 T C 2.136 176.911 174.700 0.125 0.000 1.039 94 T CA 0.567 62.690 62.100 0.038 0.000 1.142 94 T CB -0.155 68.685 68.868 -0.047 0.000 0.866 94 T HN 0.116 nan 8.240 nan 0.000 0.444 95 L N 0.690 122.012 121.223 0.166 0.000 2.027 95 L HA -0.087 7.034 4.340 4.635 0.000 0.206 95 L C 2.566 179.628 176.870 0.320 0.000 1.074 95 L CA 1.365 56.361 54.840 0.260 0.000 0.745 95 L CB -0.517 41.721 42.059 0.299 0.000 0.898 95 L HN 0.192 nan 8.230 nan 0.000 0.433 96 D N 0.011 120.628 120.400 0.362 0.000 2.149 96 D HA -0.216 7.205 4.640 4.635 0.000 0.198 96 D C 1.722 178.168 176.300 0.243 0.000 0.990 96 D CA 1.209 55.409 54.000 0.334 0.000 0.839 96 D CB 0.053 41.012 40.800 0.267 0.000 0.948 96 D HN 0.191 nan 8.370 nan 0.000 0.460 97 D N -0.896 119.630 120.400 0.208 0.000 2.104 97 D HA -0.168 7.253 4.640 4.635 0.000 0.194 97 D C 1.725 178.166 176.300 0.235 0.000 0.994 97 D CA 0.619 54.727 54.000 0.181 0.000 0.830 97 D CB -0.476 40.410 40.800 0.144 0.000 0.959 97 D HN 0.259 nan 8.370 nan 0.000 0.452 98 F N 0.959 120.992 119.950 0.138 0.000 2.113 98 F HA -0.137 7.171 4.527 4.635 0.000 0.297 98 F C 2.179 178.161 175.800 0.303 0.000 1.103 98 F CA 1.006 59.108 58.000 0.170 0.000 1.248 98 F CB -0.188 38.914 39.000 0.171 0.000 0.999 98 F HN -0.177 nan 8.300 nan 0.000 0.475 99 M N -0.344 119.426 119.600 0.284 0.000 2.149 99 M HA -0.180 7.081 4.480 4.635 0.000 0.261 99 M C 2.200 178.747 176.300 0.411 0.000 1.064 99 M CA 1.335 56.801 55.300 0.278 0.000 1.102 99 M CB -1.794 30.932 32.600 0.211 0.000 1.369 99 M HN 0.062 nan 8.290 nan 0.000 0.408 100 S N -0.339 115.527 115.700 0.277 0.000 2.515 100 S HA -0.080 7.171 4.470 4.635 0.000 0.231 100 S C 2.012 176.687 174.600 0.125 0.000 0.987 100 S CA 0.529 58.881 58.200 0.253 0.000 0.936 100 S CB -0.439 62.864 63.200 0.172 0.000 0.766 100 S HN 0.510 nan 8.310 nan 0.000 0.528 101 C N 0.883 120.165 119.300 -0.030 0.000 2.448 101 C HA 0.175 7.416 4.460 4.635 0.000 0.280 101 C C 0.820 175.523 174.990 -0.480 0.000 1.398 101 C CA -0.482 58.373 59.018 -0.272 0.000 1.774 101 C CB -1.357 26.103 27.740 -0.466 0.000 1.888 101 C HN 0.398 nan 8.230 nan 0.000 0.519 102 F N 2.541 122.115 119.950 -0.627 0.000 2.484 102 F HA 0.243 7.551 4.527 4.635 0.000 0.360 102 F C -1.423 173.883 175.800 -0.823 0.000 1.101 102 F CA -2.222 55.118 58.000 -1.099 0.000 1.251 102 F CB -0.030 37.746 39.000 -2.040 0.000 1.132 102 F HN 0.033 nan 8.300 nan 0.000 0.570 103 P HA 0.010 nan 4.420 nan 0.000 0.220 103 P C 0.184 177.521 177.300 0.063 0.000 1.806 103 P CA -0.036 63.018 63.100 -0.076 0.000 0.976 103 P CB -0.444 31.244 31.700 -0.020 0.000 1.952 104 W N 1.883 123.311 121.300 0.214 0.000 2.331 104 W HA -0.112 7.328 4.660 4.634 0.000 0.291 104 W C 2.100 178.665 176.519 0.075 0.000 1.214 104 W CA 1.033 58.485 57.345 0.177 0.000 1.228 104 W CB -0.901 28.629 29.460 0.116 0.000 1.135 104 W HN 0.248 nan 8.180 nan 0.000 0.537 105 A N -0.169 122.801 122.820 0.249 0.000 2.348 105 A HA 0.125 7.226 4.320 4.635 0.000 0.224 105 A C 0.443 178.073 177.584 0.076 0.000 1.227 105 A CA -0.164 51.953 52.037 0.132 0.000 0.885 105 A CB -0.424 18.645 19.000 0.116 0.000 0.933 105 A HN 0.011 nan 8.150 nan 0.000 0.506 106 E N 0.660 120.901 120.200 0.069 0.000 2.498 106 E HA 0.084 7.215 4.350 4.635 0.000 0.252 106 E C 0.819 177.426 176.600 0.012 0.000 1.025 106 E CA 0.297 56.717 56.400 0.033 0.000 0.938 106 E CB 0.554 30.268 29.700 0.023 0.000 0.947 106 E HN 0.156 nan 8.360 nan 0.000 0.478 107 K N 3.277 123.683 120.400 0.011 0.000 2.025 107 K HA -0.026 7.075 4.320 4.635 0.000 0.207 107 K C -0.010 176.585 176.600 -0.007 0.000 1.049 107 K CA 1.229 57.517 56.287 0.002 0.000 0.933 107 K CB 0.003 32.507 32.500 0.007 0.000 0.714 107 K HN 0.403 nan 8.250 nan 0.000 0.438 108 K N 2.025 122.422 120.400 -0.005 0.000 2.351 108 K HA -0.004 7.096 4.320 4.635 0.000 0.287 108 K C 0.817 177.405 176.600 -0.021 0.000 1.068 108 K CA -0.180 56.101 56.287 -0.010 0.000 0.998 108 K CB 0.622 33.119 32.500 -0.005 0.000 0.968 108 K HN 0.058 nan 8.250 nan 0.000 0.464 109 Q N 2.107 121.890 119.800 -0.029 0.000 2.135 109 Q HA -0.217 6.904 4.340 4.635 0.000 0.204 109 Q C 1.376 177.350 176.000 -0.043 0.000 0.981 109 Q CA 1.797 57.572 55.803 -0.046 0.000 0.856 109 Q CB -0.125 28.588 28.738 -0.042 0.000 0.902 109 Q HN 0.753 nan 8.270 nan 0.000 0.425 110 D N 0.216 120.601 120.400 -0.025 0.000 2.092 110 D HA -0.139 7.282 4.640 4.635 0.000 0.193 110 D C 1.951 178.244 176.300 -0.012 0.000 0.994 110 D CA 1.414 55.405 54.000 -0.016 0.000 0.828 110 D CB -0.984 39.811 40.800 -0.008 0.000 0.963 110 D HN 0.148 nan 8.370 nan 0.000 0.450 111 V N 0.602 120.511 119.914 -0.009 0.000 2.407 111 V HA -0.231 6.669 4.120 4.635 0.000 0.248 111 V C 2.536 178.631 176.094 0.001 0.000 1.055 111 V CA 2.368 64.666 62.300 -0.002 0.000 1.049 111 V CB -0.575 31.247 31.823 -0.002 0.000 0.662 111 V HN 0.232 nan 8.190 nan 0.000 0.455 112 K N -0.184 120.207 120.400 -0.015 0.000 2.002 112 K HA -0.276 6.825 4.320 4.635 0.000 0.209 112 K C 2.257 178.846 176.600 -0.019 0.000 1.048 112 K CA 2.248 58.525 56.287 -0.018 0.000 0.930 112 K CB -0.370 32.069 32.500 -0.102 0.000 0.714 112 K HN 0.692 nan 8.250 nan 0.000 0.438 113 E N 0.190 120.344 120.200 -0.078 0.000 2.058 113 E HA -0.299 6.832 4.350 4.635 0.000 0.194 113 E C 2.159 178.786 176.600 0.046 0.000 0.997 113 E CA 1.580 57.948 56.400 -0.052 0.000 0.801 113 E CB -0.013 29.664 29.700 -0.039 0.000 0.746 113 E HN 0.260 nan 8.360 nan 0.000 0.450 114 Q N 0.521 120.339 119.800 0.031 0.000 2.030 114 Q HA -0.189 6.932 4.340 4.635 0.000 0.204 114 Q C 2.113 178.136 176.000 0.038 0.000 0.986 114 Q CA 2.151 57.975 55.803 0.035 0.000 0.843 114 Q CB -0.313 28.440 28.738 0.024 0.000 0.904 114 Q HN 0.375 nan 8.270 nan 0.000 0.420 115 M N -1.221 118.400 119.600 0.035 0.000 2.159 115 M HA -0.139 7.122 4.480 4.635 0.000 0.263 115 M C 1.282 177.534 176.300 -0.079 0.000 1.063 115 M CA 1.331 56.612 55.300 -0.031 0.000 1.110 115 M CB -0.083 32.480 32.600 -0.061 0.000 1.374 115 M HN 0.270 nan 8.290 nan 0.000 0.411 116 F N 0.968 120.804 119.950 -0.192 0.000 2.102 116 F HA -0.235 7.073 4.527 4.635 0.000 0.298 116 F C 2.273 178.028 175.800 -0.075 0.000 1.105 116 F CA 1.559 59.468 58.000 -0.152 0.000 1.239 116 F CB -0.874 38.039 39.000 -0.145 0.000 0.991 116 F HN 0.263 nan 8.300 nan 0.000 0.474 117 N N 0.280 119.063 118.700 0.137 0.000 2.166 117 N HA -0.160 7.361 4.740 4.635 0.000 0.186 117 N C 1.764 177.206 175.510 -0.113 0.000 1.019 117 N CA 1.392 54.464 53.050 0.038 0.000 0.856 117 N CB -0.476 38.026 38.487 0.026 0.000 0.993 117 N HN 0.433 nan 8.380 nan 0.000 0.426 118 E N 0.628 120.758 120.200 -0.118 0.000 2.072 118 E HA -0.054 7.077 4.350 4.635 0.000 0.191 118 E C 2.099 178.605 176.600 -0.157 0.000 0.985 118 E CA 0.530 56.820 56.400 -0.182 0.000 0.801 118 E CB -0.093 29.648 29.700 0.068 0.000 0.750 118 E HN 0.267 nan 8.360 nan 0.000 0.452 119 L N 0.597 121.710 121.223 -0.183 0.000 2.046 119 L HA -0.195 6.926 4.340 4.635 0.000 0.208 119 L C 2.228 179.115 176.870 0.029 0.000 1.077 119 L CA 0.571 55.279 54.840 -0.219 0.000 0.747 119 L CB -0.234 41.315 42.059 -0.850 0.000 0.896 119 L HN 0.217 nan 8.230 nan 0.000 0.432 120 L N -0.881 120.376 121.223 0.057 0.000 2.217 120 L HA -0.097 7.024 4.340 4.635 0.000 0.211 120 L C 2.375 179.271 176.870 0.042 0.000 1.107 120 L CA 1.633 56.579 54.840 0.177 0.000 0.783 120 L CB -1.542 40.644 42.059 0.211 0.000 0.919 120 L HN 0.288 nan 8.230 nan 0.000 0.442 121 T N -2.090 112.385 114.554 -0.132 0.000 2.953 121 T HA -0.039 7.091 4.350 4.635 0.000 0.247 121 T C 1.772 176.360 174.700 -0.186 0.000 1.029 121 T CA 0.765 62.713 62.100 -0.253 0.000 1.144 121 T CB -0.117 68.427 68.868 -0.540 0.000 0.870 121 T HN 0.222 nan 8.240 nan 0.000 0.446 122 Y N 1.183 121.501 120.300 0.030 0.000 2.476 122 Y HA 0.240 7.571 4.550 4.635 0.000 0.283 122 Y C 2.413 178.350 175.900 0.062 0.000 1.109 122 Y CA -0.170 57.951 58.100 0.034 0.000 1.246 122 Y CB 0.171 38.662 38.460 0.051 0.000 1.068 122 Y HN 0.150 nan 8.280 nan 0.000 0.552 123 N N -0.227 118.601 118.700 0.214 0.000 2.564 123 N HA 0.079 7.600 4.740 4.635 0.000 0.202 123 N C 1.976 177.509 175.510 0.039 0.000 1.052 123 N CA 0.885 54.077 53.050 0.237 0.000 0.872 123 N CB -0.361 38.323 38.487 0.328 0.000 1.303 123 N HN 0.197 nan 8.380 nan 0.000 0.440 124 A N 2.598 125.454 122.820 0.061 0.000 1.917 124 A HA -0.097 7.004 4.320 4.635 0.000 0.219 124 A C -0.357 177.118 177.584 -0.182 0.000 1.182 124 A CA 1.669 53.613 52.037 -0.154 0.000 0.633 124 A CB -1.598 17.498 19.000 0.160 0.000 0.819 124 A HN 0.187 nan 8.150 nan 0.000 0.448 125 P HA -0.181 nan 4.420 nan 0.000 0.216 125 P C 1.041 178.216 177.300 -0.208 0.000 1.150 125 P CA 1.545 64.540 63.100 -0.175 0.000 0.843 125 P CB -0.235 31.317 31.700 -0.246 0.000 0.787 126 H N -1.440 117.601 119.070 -0.049 0.000 2.389 126 H HA -0.038 7.299 4.556 4.634 0.000 0.299 126 H C 1.923 177.167 175.328 -0.140 0.000 1.081 126 H CA 0.976 56.984 56.048 -0.067 0.000 1.345 126 H CB -0.956 28.778 29.762 -0.048 0.000 1.393 126 H HN 0.084 nan 8.280 nan 0.000 0.520 127 L N 0.384 121.525 121.223 -0.136 0.000 2.072 127 L HA -0.096 7.025 4.340 4.635 0.000 0.205 127 L C 2.118 178.832 176.870 -0.260 0.000 1.079 127 L CA 1.193 55.888 54.840 -0.242 0.000 0.752 127 L CB -0.422 41.354 42.059 -0.472 0.000 0.906 127 L HN 0.015 nan 8.230 nan 0.000 0.436 128 M N -0.885 118.548 119.600 -0.278 0.000 2.117 128 M HA -0.200 7.061 4.480 4.635 0.000 0.262 128 M C 2.334 178.288 176.300 -0.576 0.000 1.065 128 M CA 1.630 56.678 55.300 -0.421 0.000 1.114 128 M CB -1.363 31.004 32.600 -0.387 0.000 1.361 128 M HN 0.393 nan 8.290 nan 0.000 0.408 129 Q N 0.956 120.563 119.800 -0.322 0.000 2.079 129 Q HA -0.145 6.976 4.340 4.635 0.000 0.200 129 Q C 1.437 177.373 176.000 -0.108 0.000 0.974 129 Q CA 1.749 57.479 55.803 -0.123 0.000 0.840 129 Q CB -0.236 28.541 28.738 0.066 0.000 0.898 129 Q HN 0.393 nan 8.270 nan 0.000 0.430 130 D N -0.392 119.942 120.400 -0.109 0.000 2.144 130 D HA -0.123 7.298 4.640 4.635 0.000 0.199 130 D C 1.809 178.043 176.300 -0.109 0.000 0.984 130 D CA 0.956 54.905 54.000 -0.085 0.000 0.834 130 D CB -0.084 40.662 40.800 -0.091 0.000 0.955 130 D HN 0.304 nan 8.370 nan 0.000 0.465 131 L N 0.440 121.534 121.223 -0.215 0.000 2.056 131 L HA -0.138 6.983 4.340 4.635 0.000 0.207 131 L C 2.178 178.931 176.870 -0.196 0.000 1.078 131 L CA 0.917 55.599 54.840 -0.263 0.000 0.749 131 L CB -0.235 41.527 42.059 -0.495 0.000 0.901 131 L HN -0.064 nan 8.230 nan 0.000 0.433 132 D N -0.323 119.942 120.400 -0.226 0.000 2.097 132 D HA -0.162 7.259 4.640 4.635 0.000 0.195 132 D C 2.050 178.321 176.300 -0.047 0.000 0.989 132 D CA 1.628 55.553 54.000 -0.125 0.000 0.827 132 D CB 0.107 40.884 40.800 -0.038 0.000 0.966 132 D HN 0.122 nan 8.370 nan 0.000 0.456 133 T N -0.641 113.898 114.554 -0.025 0.000 2.746 133 T HA -0.190 6.941 4.350 4.635 0.000 0.267 133 T C 1.691 176.389 174.700 -0.004 0.000 1.039 133 T CA 1.231 63.327 62.100 -0.006 0.000 1.142 133 T CB -0.586 68.286 68.868 0.007 0.000 0.866 133 T HN 0.266 nan 8.240 nan 0.000 0.444 134 Y N 1.477 121.707 120.300 -0.117 0.000 2.181 134 Y HA -0.088 7.241 4.550 4.631 0.000 0.288 134 Y C 2.105 177.930 175.900 -0.125 0.000 1.146 134 Y CA 0.940 58.966 58.100 -0.124 0.000 1.164 134 Y CB -0.448 37.925 38.460 -0.145 0.000 0.982 134 Y HN 0.115 nan 8.280 nan 0.000 0.515 135 L N 0.215 121.396 121.223 -0.070 0.000 2.093 135 L HA 0.142 7.263 4.340 4.635 0.000 0.208 135 L C 1.728 178.502 176.870 -0.161 0.000 1.085 135 L CA 1.588 56.343 54.840 -0.141 0.000 0.755 135 L CB -1.189 40.812 42.059 -0.096 0.000 0.904 135 L HN 0.528 nan 8.230 nan 0.000 0.435 136 G N -0.797 107.933 108.800 -0.117 0.000 2.582 136 G HA2 -0.370 6.371 3.960 4.635 0.000 0.288 136 G HA3 -0.370 6.371 3.960 4.635 0.000 0.288 136 G C 0.793 175.642 174.900 -0.086 0.000 1.247 136 G CA 0.114 45.156 45.100 -0.098 0.000 0.972 136 G HN 0.892 nan 8.290 nan 0.000 0.557 137 G N 0.133 108.884 108.800 -0.083 0.000 3.233 137 G HA2 0.405 7.146 3.960 4.635 0.000 0.227 137 G HA3 0.405 7.146 3.960 4.635 0.000 0.227 137 G C 0.847 175.693 174.900 -0.090 0.000 1.175 137 G CA 0.557 45.612 45.100 -0.075 0.000 0.781 137 G HN 0.658 nan 8.290 nan 0.000 0.542 138 R N 0.047 120.484 120.500 -0.105 0.000 2.679 138 R HA 0.160 7.281 4.340 4.635 0.000 0.269 138 R C 1.126 177.340 176.300 -0.143 0.000 1.076 138 R CA -0.112 55.926 56.100 -0.104 0.000 1.160 138 R CB 0.949 31.188 30.300 -0.103 0.000 1.054 138 R HN 0.307 nan 8.270 nan 0.000 0.507 139 E N 1.081 121.172 120.200 -0.181 0.000 2.072 139 E HA -0.097 7.034 4.350 4.635 0.000 0.190 139 E C -0.415 175.802 176.600 -0.639 0.000 0.982 139 E CA 0.938 57.074 56.400 -0.440 0.000 0.803 139 E CB 0.264 29.677 29.700 -0.479 0.000 0.755 139 E HN 0.395 nan 8.360 nan 0.000 0.453 140 W N -1.013 120.284 121.300 -0.006 0.000 2.929 140 W HA 0.374 5.068 4.660 0.056 0.000 0.345 140 W C 0.768 177.271 176.519 -0.026 0.000 1.151 140 W CA -0.852 56.495 57.345 0.003 0.000 1.111 140 W CB 0.565 30.028 29.460 0.005 0.000 1.449 140 W HN -0.185 nan 8.180 nan 0.000 0.572 141 L N 0.990 122.368 121.223 0.258 0.000 2.046 141 L HA -0.034 7.087 4.340 4.635 0.000 0.208 141 L C 0.234 177.184 176.870 0.133 0.000 1.077 141 L CA 1.401 56.341 54.840 0.167 0.000 0.747 141 L CB -0.381 41.780 42.059 0.170 0.000 0.896 141 L HN 0.259 nan 8.230 nan 0.000 0.432 142 I N -1.165 119.477 120.570 0.119 0.000 2.533 142 I HA 0.559 7.510 4.170 4.635 0.000 0.290 142 I C 0.516 176.663 176.117 0.050 0.000 1.056 142 I CA -0.163 61.173 61.300 0.061 0.000 1.057 142 I CB 1.552 39.586 38.000 0.057 0.000 1.240 142 I HN 0.154 nan 8.210 nan 0.000 0.423 143 G N 5.460 114.278 108.800 0.030 0.000 2.645 143 G HA2 -0.208 6.533 3.960 4.635 0.000 0.239 143 G HA3 -0.208 6.533 3.960 4.635 0.000 0.239 143 G C 0.170 175.124 174.900 0.089 0.000 1.331 143 G CA 0.222 45.343 45.100 0.036 0.000 0.890 143 G HN 0.751 nan 8.290 nan 0.000 0.572 144 M N 0.128 119.780 119.600 0.085 0.000 2.356 144 M HA 0.555 7.816 4.480 4.635 0.000 0.262 144 M C 0.725 177.147 176.300 0.203 0.000 1.097 144 M CA 0.087 55.485 55.300 0.162 0.000 0.991 144 M CB -0.388 32.272 32.600 0.100 0.000 1.450 144 M HN 1.548 nan 8.290 nan 0.000 0.495 145 S N -1.440 114.246 115.700 -0.022 0.000 2.618 145 S HA 0.758 8.009 4.470 4.635 0.000 0.277 145 S C -0.480 173.567 174.600 -0.921 0.000 1.138 145 S CA -1.008 56.956 58.200 -0.394 0.000 0.844 145 S CB 1.637 64.709 63.200 -0.213 0.000 1.127 145 S HN 0.154 nan 8.310 nan 0.000 0.474 146 V N 2.438 121.441 119.914 -1.518 0.000 2.763 146 V HA 0.519 7.420 4.120 4.635 0.000 0.306 146 V C 0.368 176.022 176.094 -0.734 0.000 1.059 146 V CA 1.222 62.685 62.300 -1.395 0.000 1.138 146 V CB 0.629 31.605 31.823 -1.413 0.000 0.940 146 V HN 1.339 nan 8.190 nan 0.000 0.489 147 T N 4.156 118.373 114.554 -0.562 0.000 2.864 147 T HA 0.394 7.525 4.350 4.635 0.000 0.289 147 T C 0.685 175.061 174.700 -0.541 0.000 1.082 147 T CA -0.186 61.651 62.100 -0.439 0.000 1.009 147 T CB 1.370 70.081 68.868 -0.261 0.000 1.234 147 T HN 0.884 nan 8.240 nan 0.000 0.526 148 W N 0.181 121.137 121.300 -0.573 0.000 2.825 148 W HA 0.256 7.694 4.660 4.630 0.000 0.243 148 W C 1.406 177.846 176.519 -0.131 0.000 1.293 148 W CA 0.408 57.456 57.345 -0.496 0.000 1.403 148 W CB -1.658 27.620 29.460 -0.302 0.000 1.134 148 W HN 0.799 nan 8.180 nan 0.000 0.666 149 A N 1.638 124.207 122.820 -0.418 0.000 1.930 149 A HA -0.185 6.916 4.320 4.635 0.000 0.217 149 A C 1.866 179.500 177.584 0.084 0.000 1.175 149 A CA 1.809 53.680 52.037 -0.278 0.000 0.627 149 A CB -0.744 18.073 19.000 -0.305 0.000 0.815 149 A HN 0.137 nan 8.150 nan 0.000 0.443 150 D N -0.558 119.905 120.400 0.105 0.000 2.117 150 D HA -0.115 7.306 4.640 4.635 0.000 0.198 150 D C 1.641 178.255 176.300 0.523 0.000 0.982 150 D CA 1.004 55.213 54.000 0.348 0.000 0.828 150 D CB -0.350 40.674 40.800 0.373 0.000 0.967 150 D HN 0.375 nan 8.370 nan 0.000 0.464 151 F N 0.610 120.712 119.950 0.253 0.000 2.095 151 F HA -0.196 7.106 4.527 4.625 0.000 0.298 151 F C 2.406 178.328 175.800 0.204 0.000 1.104 151 F CA 0.390 58.557 58.000 0.278 0.000 1.232 151 F CB -1.369 37.805 39.000 0.290 0.000 0.987 151 F HN 0.013 nan 8.300 nan 0.000 0.475 152 Y N -0.511 119.959 120.300 0.283 0.000 2.224 152 Y HA -0.258 7.069 4.550 4.629 0.000 0.289 152 Y C 2.510 178.516 175.900 0.177 0.000 1.146 152 Y CA 1.247 59.436 58.100 0.148 0.000 1.182 152 Y CB -0.787 37.731 38.460 0.098 0.000 0.983 152 Y HN 0.264 nan 8.280 nan 0.000 0.524 153 W N 0.910 122.276 121.300 0.111 0.000 2.354 153 W HA -0.215 7.216 4.660 4.618 0.000 0.315 153 W C 2.087 178.622 176.519 0.027 0.000 1.206 153 W CA 1.815 59.183 57.345 0.037 0.000 1.290 153 W CB -0.303 29.210 29.460 0.089 0.000 1.152 153 W HN 0.081 nan 8.180 nan 0.000 0.489 154 E N 1.210 121.329 120.200 -0.135 0.000 2.085 154 E HA -0.241 6.890 4.350 4.635 0.000 0.194 154 E C 2.108 178.545 176.600 -0.271 0.000 0.994 154 E CA 1.861 58.103 56.400 -0.264 0.000 0.801 154 E CB -0.653 29.110 29.700 0.105 0.000 0.743 154 E HN 0.445 nan 8.360 nan 0.000 0.453 155 I N 0.103 120.532 120.570 -0.234 0.000 2.202 155 I HA -0.329 6.622 4.170 4.635 0.000 0.242 155 I C 2.731 178.647 176.117 -0.336 0.000 1.091 155 I CA 0.921 62.039 61.300 -0.304 0.000 1.368 155 I CB -0.265 37.498 38.000 -0.394 0.000 1.058 155 I HN 0.199 nan 8.210 nan 0.000 0.410 156 C N 0.448 119.485 119.300 -0.439 0.000 2.429 156 C HA -0.136 7.105 4.460 4.635 0.000 0.277 156 C C 3.288 178.095 174.990 -0.305 0.000 1.262 156 C CA 1.351 60.151 59.018 -0.362 0.000 1.733 156 C CB -1.147 26.395 27.740 -0.329 0.000 2.010 156 C HN 0.642 nan 8.230 nan 0.000 0.483 157 S N 0.204 115.570 115.700 -0.557 0.000 2.402 157 S HA -0.173 7.078 4.470 4.635 0.000 0.229 157 S C 1.555 175.969 174.600 -0.311 0.000 1.021 157 S CA 2.041 59.881 58.200 -0.600 0.000 0.974 157 S CB -0.996 61.408 63.200 -1.328 0.000 0.800 157 S HN 0.608 nan 8.310 nan 0.000 0.484 158 T N 2.249 116.640 114.554 -0.271 0.000 2.720 158 T HA -0.088 7.043 4.350 4.635 0.000 0.268 158 T C 1.941 176.603 174.700 -0.063 0.000 1.037 158 T CA 2.053 64.071 62.100 -0.137 0.000 1.144 158 T CB -0.895 67.916 68.868 -0.095 0.000 0.864 158 T HN 0.589 nan 8.240 nan 0.000 0.444 159 T N 2.097 116.622 114.554 -0.048 0.000 2.812 159 T HA 0.123 7.254 4.350 4.635 0.000 0.264 159 T C 1.983 176.801 174.700 0.197 0.000 1.042 159 T CA 0.682 62.828 62.100 0.077 0.000 1.140 159 T CB -0.322 68.579 68.868 0.055 0.000 0.870 159 T HN 0.246 nan 8.240 nan 0.000 0.445 160 L N 0.560 121.839 121.223 0.092 0.000 2.046 160 L HA -0.025 7.096 4.340 4.635 0.000 0.208 160 L C 2.393 179.370 176.870 0.178 0.000 1.077 160 L CA 1.090 56.017 54.840 0.144 0.000 0.747 160 L CB -0.627 41.492 42.059 0.099 0.000 0.896 160 L HN 0.248 nan 8.230 nan 0.000 0.432 161 L N -0.869 120.397 121.223 0.071 0.000 2.265 161 L HA -0.190 6.931 4.340 4.635 0.000 0.215 161 L C 2.443 179.326 176.870 0.021 0.000 1.117 161 L CA 0.540 55.407 54.840 0.045 0.000 0.782 161 L CB -0.419 41.635 42.059 -0.008 0.000 0.914 161 L HN 0.087 nan 8.230 nan 0.000 0.441 162 V N -0.809 119.101 119.914 -0.007 0.000 2.407 162 V HA -0.263 6.638 4.120 4.635 0.000 0.248 162 V C 1.863 177.764 176.094 -0.323 0.000 1.055 162 V CA 1.874 64.046 62.300 -0.212 0.000 1.049 162 V CB -0.474 31.128 31.823 -0.367 0.000 0.662 162 V HN 0.315 nan 8.190 nan 0.000 0.455 163 F N -0.575 119.419 119.950 0.073 0.000 2.714 163 F HA 0.319 7.626 4.527 4.633 0.000 0.294 163 F C 1.168 177.023 175.800 0.092 0.000 1.120 163 F CA 0.183 58.244 58.000 0.102 0.000 1.398 163 F CB 0.280 39.405 39.000 0.209 0.000 1.120 163 F HN -0.025 nan 8.300 nan 0.000 0.589 164 K N 0.126 120.660 120.400 0.223 0.000 2.895 164 K HA 0.346 7.447 4.320 4.635 0.000 0.191 164 K C -2.401 174.259 176.600 0.100 0.000 1.117 164 K CA -1.929 54.452 56.287 0.156 0.000 0.988 164 K CB 0.660 33.270 32.500 0.183 0.000 1.181 164 K HN -0.247 nan 8.250 nan 0.000 0.598 165 P HA -0.199 nan 4.420 nan 0.000 0.217 165 P C 0.270 177.598 177.300 0.046 0.000 1.151 165 P CA 1.377 64.498 63.100 0.036 0.000 0.849 165 P CB 0.193 31.902 31.700 0.016 0.000 0.787 166 D N -1.241 119.191 120.400 0.053 0.000 2.319 166 D HA -0.041 7.380 4.640 4.635 0.000 0.230 166 D C 1.611 177.959 176.300 0.079 0.000 1.094 166 D CA -0.136 53.897 54.000 0.054 0.000 0.856 166 D CB -1.037 39.786 40.800 0.039 0.000 0.915 166 D HN 0.032 nan 8.370 nan 0.000 0.517 167 L N -0.185 121.098 121.223 0.100 0.000 2.064 167 L HA -0.201 6.920 4.340 4.635 0.000 0.216 167 L C 1.321 178.303 176.870 0.186 0.000 1.077 167 L CA 1.646 56.568 54.840 0.137 0.000 0.766 167 L CB -0.234 41.913 42.059 0.146 0.000 0.890 167 L HN 0.127 nan 8.230 nan 0.000 0.435 168 L N -0.746 120.584 121.223 0.179 0.000 2.700 168 L HA 0.126 7.246 4.340 4.635 0.000 0.234 168 L C 1.377 178.336 176.870 0.149 0.000 1.156 168 L CA 0.422 55.404 54.840 0.236 0.000 0.946 168 L CB -0.556 41.644 42.059 0.236 0.000 1.216 168 L HN 0.158 nan 8.230 nan 0.000 0.493 169 D N 0.030 120.480 120.400 0.084 0.000 2.221 169 D HA -0.168 7.253 4.640 4.635 0.000 0.204 169 D C 1.390 177.664 176.300 -0.043 0.000 0.982 169 D CA 1.267 55.281 54.000 0.024 0.000 0.857 169 D CB -0.001 40.808 40.800 0.015 0.000 0.934 169 D HN 0.438 nan 8.370 nan 0.000 0.475 170 N N -1.154 117.468 118.700 -0.131 0.000 2.336 170 N HA 0.004 7.525 4.740 4.635 0.000 0.189 170 N C -0.384 174.736 175.510 -0.649 0.000 1.113 170 N CA 0.056 52.877 53.050 -0.381 0.000 0.858 170 N CB 0.322 38.514 38.487 -0.491 0.000 0.970 170 N HN 0.222 nan 8.380 nan 0.000 0.471 171 H N -0.636 118.455 119.070 0.035 0.000 2.380 171 H HA 0.158 7.494 4.556 4.634 0.000 0.231 171 H C -1.826 173.532 175.328 0.050 0.000 1.415 171 H CA -1.594 54.474 56.048 0.034 0.000 1.433 171 H CB 0.961 30.746 29.762 0.038 0.000 1.544 171 H HN 0.081 nan 8.280 nan 0.000 0.503 172 P HA -0.209 nan 4.420 nan 0.000 0.218 172 P C 1.180 178.528 177.300 0.080 0.000 1.148 172 P CA 1.113 64.256 63.100 0.071 0.000 0.822 172 P CB 0.522 32.239 31.700 0.029 0.000 0.784 173 R N -0.437 120.106 120.500 0.072 0.000 2.115 173 R HA 0.021 7.142 4.340 4.635 0.000 0.230 173 R C 2.552 178.893 176.300 0.068 0.000 1.111 173 R CA 0.898 57.023 56.100 0.041 0.000 0.976 173 R CB -0.704 29.603 30.300 0.011 0.000 0.870 173 R HN 0.287 nan 8.270 nan 0.000 0.445 174 L N 0.088 121.387 121.223 0.126 0.000 2.240 174 L HA -0.069 7.052 4.340 4.635 0.000 0.211 174 L C 2.191 179.290 176.870 0.382 0.000 1.106 174 L CA 0.499 55.467 54.840 0.212 0.000 0.793 174 L CB -0.156 42.022 42.059 0.199 0.000 0.927 174 L HN -0.000 nan 8.230 nan 0.000 0.446 175 V N -0.682 119.381 119.914 0.248 0.000 2.379 175 V HA -0.220 6.681 4.120 4.635 0.000 0.245 175 V C 2.526 178.707 176.094 0.145 0.000 1.044 175 V CA 2.106 64.521 62.300 0.190 0.000 1.036 175 V CB -0.530 31.368 31.823 0.125 0.000 0.664 175 V HN 0.421 nan 8.190 nan 0.000 0.453 176 T N 0.634 115.249 114.554 0.103 0.000 2.746 176 T HA -0.186 6.945 4.350 4.635 0.000 0.267 176 T C 1.899 176.633 174.700 0.056 0.000 1.039 176 T CA 1.750 63.880 62.100 0.050 0.000 1.142 176 T CB -0.327 68.541 68.868 0.002 0.000 0.866 176 T HN 0.276 nan 8.240 nan 0.000 0.444 177 L N 1.258 122.545 121.223 0.106 0.000 2.046 177 L HA -0.030 7.091 4.340 4.635 0.000 0.208 177 L C 2.448 179.478 176.870 0.266 0.000 1.077 177 L CA 1.716 56.646 54.840 0.149 0.000 0.747 177 L CB -0.476 41.725 42.059 0.236 0.000 0.896 177 L HN 0.080 nan 8.230 nan 0.000 0.432 178 R N -0.444 120.233 120.500 0.296 0.000 2.083 178 R HA -0.188 6.933 4.340 4.635 0.000 0.237 178 R C 2.290 178.684 176.300 0.157 0.000 1.137 178 R CA 1.987 58.202 56.100 0.192 0.000 0.951 178 R CB -0.329 30.019 30.300 0.080 0.000 0.851 178 R HN 0.385 nan 8.270 nan 0.000 0.434 179 K N 0.571 121.044 120.400 0.121 0.000 2.057 179 K HA -0.160 6.941 4.320 4.635 0.000 0.207 179 K C 2.032 178.704 176.600 0.119 0.000 1.049 179 K CA 1.421 57.765 56.287 0.095 0.000 0.931 179 K CB -0.039 32.499 32.500 0.064 0.000 0.714 179 K HN 0.142 nan 8.250 nan 0.000 0.440 180 K N 0.511 120.982 120.400 0.119 0.000 2.057 180 K HA -0.102 6.999 4.320 4.635 0.000 0.207 180 K C 2.078 178.888 176.600 0.350 0.000 1.049 180 K CA 1.132 57.512 56.287 0.155 0.000 0.931 180 K CB -0.074 32.380 32.500 -0.077 0.000 0.714 180 K HN -0.060 nan 8.250 nan 0.000 0.440 181 V N 1.785 121.940 119.914 0.402 0.000 2.358 181 V HA -0.247 6.654 4.120 4.635 0.000 0.246 181 V C 2.070 178.316 176.094 0.254 0.000 1.047 181 V CA 1.690 64.259 62.300 0.449 0.000 1.035 181 V CB -0.442 31.667 31.823 0.477 0.000 0.658 181 V HN 0.353 nan 8.190 nan 0.000 0.452 182 Q N -0.195 119.714 119.800 0.182 0.000 2.364 182 Q HA -0.050 7.071 4.340 4.635 0.000 0.207 182 Q C 2.161 178.216 176.000 0.091 0.000 0.970 182 Q CA 1.340 57.202 55.803 0.099 0.000 0.888 182 Q CB -0.277 28.509 28.738 0.079 0.000 0.951 182 Q HN 0.675 nan 8.270 nan 0.000 0.469 183 A N 0.643 123.544 122.820 0.134 0.000 2.132 183 A HA 0.077 7.178 4.320 4.635 0.000 0.213 183 A C 0.948 178.619 177.584 0.144 0.000 1.154 183 A CA -0.152 51.959 52.037 0.123 0.000 0.753 183 A CB -0.036 19.040 19.000 0.126 0.000 0.826 183 A HN 0.215 nan 8.150 nan 0.000 0.469 184 I N 1.201 121.886 120.570 0.193 0.000 2.664 184 I HA 0.004 6.955 4.170 4.635 0.000 0.284 184 I C -1.387 174.808 176.117 0.130 0.000 1.154 184 I CA -1.275 60.153 61.300 0.213 0.000 1.402 184 I CB 0.821 39.013 38.000 0.320 0.000 1.395 184 I HN 0.106 nan 8.210 nan 0.000 0.545 185 P HA -0.337 nan 4.420 nan 0.000 0.218 185 P C 1.439 178.767 177.300 0.047 0.000 1.165 185 P CA 2.084 65.220 63.100 0.060 0.000 0.922 185 P CB 0.182 31.909 31.700 0.044 0.000 0.794 186 A N -1.184 121.661 122.820 0.042 0.000 1.940 186 A HA -0.172 6.929 4.320 4.635 0.000 0.219 186 A C 2.334 179.945 177.584 0.046 0.000 1.176 186 A CA 2.061 54.120 52.037 0.037 0.000 0.631 186 A CB -1.661 17.335 19.000 -0.007 0.000 0.814 186 A HN 0.080 nan 8.150 nan 0.000 0.446 187 V N -0.353 119.570 119.914 0.015 0.000 2.379 187 V HA -0.168 6.733 4.120 4.635 0.000 0.245 187 V C 3.031 179.078 176.094 -0.079 0.000 1.044 187 V CA 1.674 63.890 62.300 -0.139 0.000 1.036 187 V CB -1.234 30.433 31.823 -0.259 0.000 0.664 187 V HN 0.601 nan 8.190 nan 0.000 0.453 188 A N 0.762 123.572 122.820 -0.016 0.000 1.908 188 A HA -0.315 6.786 4.320 4.635 0.000 0.218 188 A C 2.074 179.653 177.584 -0.009 0.000 1.181 188 A CA 2.485 54.517 52.037 -0.009 0.000 0.627 188 A CB -0.889 18.122 19.000 0.019 0.000 0.818 188 A HN 0.622 nan 8.150 nan 0.000 0.445 189 N N -1.122 117.594 118.700 0.026 0.000 2.120 189 N HA -0.193 7.328 4.740 4.635 0.000 0.188 189 N C 1.660 177.204 175.510 0.056 0.000 1.024 189 N CA 1.858 54.930 53.050 0.038 0.000 0.852 189 N CB -0.393 38.132 38.487 0.063 0.000 1.003 189 N HN 0.727 nan 8.380 nan 0.000 0.424 190 W N 1.001 122.254 121.300 -0.079 0.000 2.379 190 W HA -0.105 7.333 4.660 4.630 0.000 0.307 190 W C 1.530 178.008 176.519 -0.067 0.000 1.200 190 W CA 0.836 58.139 57.345 -0.071 0.000 1.297 190 W CB -0.356 29.030 29.460 -0.123 0.000 1.140 190 W HN 0.084 nan 8.180 nan 0.000 0.507 191 I N 1.143 121.561 120.570 -0.254 0.000 2.264 191 I HA -0.350 6.601 4.170 4.635 0.000 0.248 191 I C 2.583 178.533 176.117 -0.278 0.000 1.111 191 I CA 1.757 62.881 61.300 -0.294 0.000 1.382 191 I CB -0.616 37.311 38.000 -0.122 0.000 1.060 191 I HN -0.043 nan 8.210 nan 0.000 0.418 192 K N 1.072 121.355 120.400 -0.195 0.000 2.155 192 K HA -0.087 7.014 4.320 4.635 0.000 0.203 192 K C 2.122 178.607 176.600 -0.191 0.000 1.052 192 K CA 1.063 57.260 56.287 -0.151 0.000 0.948 192 K CB 0.141 32.590 32.500 -0.084 0.000 0.728 192 K HN 0.241 nan 8.250 nan 0.000 0.448 193 R N 0.574 120.920 120.500 -0.255 0.000 2.265 193 R HA 0.058 7.179 4.340 4.635 0.000 0.194 193 R C 0.356 176.412 176.300 -0.406 0.000 0.931 193 R CA -0.142 55.809 56.100 -0.249 0.000 1.032 193 R CB 0.132 30.352 30.300 -0.134 0.000 0.980 193 R HN 0.184 nan 8.270 nan 0.000 0.497 194 R N 2.333 122.368 120.500 -0.775 0.000 2.734 194 R HA 0.135 7.256 4.340 4.635 0.000 0.266 194 R C -2.428 173.645 176.300 -0.378 0.000 1.044 194 R CA -1.378 54.179 56.100 -0.904 0.000 1.128 194 R CB -0.570 28.923 30.300 -1.345 0.000 1.010 194 R HN -0.253 nan 8.270 nan 0.000 0.461 195 P HA -0.033 nan 4.420 nan 0.000 0.265 195 P C -0.998 176.253 177.300 -0.082 0.000 1.193 195 P CA 0.182 63.229 63.100 -0.089 0.000 0.765 195 P CB 0.562 32.258 31.700 -0.007 0.000 0.823 196 Q N 1.597 121.355 119.800 -0.069 0.000 2.337 196 Q HA 0.359 7.480 4.340 4.635 0.000 0.255 196 Q C 0.230 176.213 176.000 -0.030 0.000 0.997 196 Q CA -0.099 55.670 55.803 -0.057 0.000 0.925 196 Q CB 0.484 29.186 28.738 -0.059 0.000 1.212 196 Q HN 0.492 nan 8.270 nan 0.000 0.436 197 T N -1.872 112.673 114.554 -0.015 0.000 2.901 197 T HA 0.311 7.442 4.350 4.635 0.000 0.293 197 T C 0.623 175.319 174.700 -0.007 0.000 1.084 197 T CA -1.051 61.048 62.100 -0.003 0.000 1.008 197 T CB 2.054 70.937 68.868 0.026 0.000 1.170 197 T HN 0.519 nan 8.240 nan 0.000 0.509 198 K N 0.148 120.542 120.400 -0.010 0.000 2.025 198 K HA 0.095 7.196 4.320 4.635 0.000 0.207 198 K C 0.438 177.048 176.600 0.016 0.000 1.049 198 K CA 0.946 57.222 56.287 -0.018 0.000 0.933 198 K CB -0.185 32.303 32.500 -0.020 0.000 0.714 198 K HN 0.607 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.250 121.223 0.045 0.000 2.949 199 L HA 0.000 7.121 4.340 4.635 0.000 0.249 199 L CA 0.000 54.875 54.840 0.058 0.000 0.813 199 L CB 0.000 42.098 42.059 0.065 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502