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 1uw6_1_E DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.300 176.600 -0.499 0.000 1.382 0 E CA 0.000 56.203 56.400 -0.328 0.000 0.976 0 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 1 F N 2.812 122.802 119.950 0.066 0.000 2.508 1 F HA 0.473 5.000 4.527 -0.000 0.000 0.325 1 F C 0.446 176.240 175.800 -0.011 0.000 1.090 1 F CA -0.802 57.201 58.000 0.005 0.000 0.945 1 F CB 1.276 40.245 39.000 -0.051 0.000 1.156 1 F HN 0.427 nan 8.300 nan 0.000 0.463 2 D N 0.479 120.968 120.400 0.149 0.000 2.432 2 D HA 0.323 4.963 4.640 0.000 0.000 0.258 2 D C 0.957 177.262 176.300 0.008 0.000 1.146 2 D CA -0.673 53.367 54.000 0.068 0.000 1.015 2 D CB 0.678 41.498 40.800 0.034 0.000 1.107 2 D HN 0.457 nan 8.370 nan 0.000 0.529 3 R N -0.362 120.129 120.500 -0.016 0.000 2.105 3 R HA -0.114 4.226 4.340 0.000 0.000 0.239 3 R C 2.112 178.363 176.300 -0.082 0.000 1.135 3 R CA 1.831 57.891 56.100 -0.067 0.000 0.967 3 R CB -0.572 29.707 30.300 -0.035 0.000 0.861 3 R HN 0.608 nan 8.270 nan 0.000 0.442 4 A N 1.306 124.101 122.820 -0.042 0.000 1.908 4 A HA -0.218 4.102 4.320 0.000 0.000 0.218 4 A C 1.540 179.112 177.584 -0.021 0.000 1.181 4 A CA 1.945 53.962 52.037 -0.033 0.000 0.627 4 A CB -0.421 18.559 19.000 -0.034 0.000 0.818 4 A HN 0.213 nan 8.150 nan 0.000 0.445 5 D N 0.038 120.428 120.400 -0.017 0.000 2.097 5 D HA -0.110 4.530 4.640 0.000 0.000 0.197 5 D C 1.904 178.134 176.300 -0.118 0.000 0.984 5 D CA 1.306 55.315 54.000 0.014 0.000 0.826 5 D CB -0.441 40.431 40.800 0.120 0.000 0.973 5 D HN 0.524 nan 8.370 nan 0.000 0.460 6 I N 0.639 121.033 120.570 -0.294 0.000 2.163 6 I HA -0.265 3.905 4.170 0.000 0.000 0.243 6 I C 2.441 178.325 176.117 -0.389 0.000 1.085 6 I CA 0.908 61.847 61.300 -0.602 0.000 1.347 6 I CB -0.208 37.217 38.000 -0.959 0.000 1.044 6 I HN -0.047 nan 8.210 nan 0.000 0.408 7 L N -1.001 120.084 121.223 -0.229 0.000 2.109 7 L HA -0.220 4.120 4.340 0.000 0.000 0.207 7 L C 2.613 179.448 176.870 -0.058 0.000 1.086 7 L CA 1.119 55.878 54.840 -0.136 0.000 0.760 7 L CB -0.685 41.324 42.059 -0.084 0.000 0.910 7 L HN 0.221 nan 8.230 nan 0.000 0.437 8 Y N 1.400 121.619 120.300 -0.136 0.000 2.097 8 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 8 Y C 2.489 178.325 175.900 -0.107 0.000 1.152 8 Y CA 1.806 59.846 58.100 -0.100 0.000 1.136 8 Y CB -0.271 38.142 38.460 -0.079 0.000 0.975 8 Y HN 0.214 nan 8.280 nan 0.000 0.498 9 N N 0.509 119.110 118.700 -0.164 0.000 2.120 9 N HA -0.193 4.547 4.740 0.000 0.000 0.188 9 N C 2.013 177.386 175.510 -0.228 0.000 1.024 9 N CA 1.935 54.834 53.050 -0.250 0.000 0.852 9 N CB -0.526 37.826 38.487 -0.225 0.000 1.003 9 N HN 0.462 nan 8.380 nan 0.000 0.424 10 I N 0.722 121.178 120.570 -0.190 0.000 2.142 10 I HA -0.227 3.943 4.170 0.000 0.000 0.240 10 I C 2.600 178.646 176.117 -0.117 0.000 1.078 10 I CA 0.922 62.149 61.300 -0.122 0.000 1.343 10 I CB -0.154 37.785 38.000 -0.101 0.000 1.046 10 I HN 0.084 nan 8.210 nan 0.000 0.405 11 R N 0.376 120.792 120.500 -0.140 0.000 2.105 11 R HA -0.196 4.144 4.340 0.000 0.000 0.239 11 R C 2.299 178.495 176.300 -0.173 0.000 1.135 11 R CA 1.333 57.357 56.100 -0.128 0.000 0.967 11 R CB -0.013 30.223 30.300 -0.106 0.000 0.861 11 R HN 0.347 nan 8.270 nan 0.000 0.442 12 Q N -0.837 118.784 119.800 -0.298 0.000 2.297 12 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 12 Q C 1.217 177.112 176.000 -0.176 0.000 0.962 12 Q CA 1.712 57.332 55.803 -0.304 0.000 0.879 12 Q CB 0.673 29.084 28.738 -0.547 0.000 0.947 12 Q HN 0.488 nan 8.270 nan 0.000 0.462 13 T N -3.418 111.052 114.554 -0.138 0.000 3.111 13 T HA 0.112 4.462 4.350 0.000 0.000 0.284 13 T C 0.452 175.128 174.700 -0.040 0.000 0.983 13 T CA -0.018 62.034 62.100 -0.079 0.000 0.900 13 T CB 0.016 68.841 68.868 -0.073 0.000 1.132 13 T HN 0.096 nan 8.240 nan 0.000 0.531 14 S N 2.459 118.135 115.700 -0.041 0.000 2.737 14 S HA 0.159 4.629 4.470 0.000 0.000 0.315 14 S C 0.205 174.815 174.600 0.017 0.000 1.236 14 S CA -0.496 57.704 58.200 0.001 0.000 1.093 14 S CB 0.091 63.287 63.200 -0.006 0.000 0.832 14 S HN 0.228 nan 8.310 nan 0.000 0.507 15 R N 4.087 124.615 120.500 0.046 0.000 3.050 15 R HA 0.307 4.647 4.340 0.000 0.000 0.275 15 R C -2.135 174.232 176.300 0.112 0.000 1.373 15 R CA -2.530 53.602 56.100 0.053 0.000 1.612 15 R CB 0.138 30.457 30.300 0.031 0.000 1.218 15 R HN 0.513 nan 8.270 nan 0.000 0.621 16 P HA -0.078 nan 4.420 nan 0.000 0.219 16 P C 0.176 177.623 177.300 0.245 0.000 1.146 16 P CA 1.066 64.262 63.100 0.160 0.000 0.808 16 P CB 0.469 32.214 31.700 0.075 0.000 0.779 17 D N -1.566 118.950 120.400 0.194 0.000 2.339 17 D HA 0.044 4.684 4.640 0.000 0.000 0.217 17 D C 0.113 176.549 176.300 0.227 0.000 1.050 17 D CA 0.359 54.492 54.000 0.223 0.000 0.856 17 D CB 0.261 41.135 40.800 0.123 0.000 0.922 17 D HN 0.048 nan 8.370 nan 0.000 0.518 18 V N 2.401 122.403 119.914 0.146 0.000 2.328 18 V HA 0.208 4.328 4.120 0.000 0.000 0.278 18 V C 0.530 176.395 176.094 -0.382 0.000 1.021 18 V CA -1.029 61.246 62.300 -0.042 0.000 0.838 18 V CB 1.920 33.718 31.823 -0.041 0.000 0.999 18 V HN 0.049 nan 8.190 nan 0.000 0.447 19 I N 8.295 128.482 120.570 -0.639 0.000 2.668 19 I HA 0.148 4.319 4.170 0.000 0.000 0.285 19 I C -1.344 174.275 176.117 -0.830 0.000 1.168 19 I CA -1.180 59.308 61.300 -1.354 0.000 1.424 19 I CB 1.368 38.784 38.000 -0.974 0.000 1.377 19 I HN 0.495 nan 8.210 nan 0.000 0.560 20 P HA 0.070 nan 4.420 nan 0.000 0.220 20 P C -0.135 176.990 177.300 -0.292 0.000 1.778 20 P CA -0.197 62.676 63.100 -0.377 0.000 0.912 20 P CB -0.464 31.117 31.700 -0.199 0.000 1.861 21 T N 1.889 116.259 114.554 -0.306 0.000 2.940 21 T HA 0.069 4.419 4.350 0.000 0.000 0.309 21 T C 0.354 174.981 174.700 -0.121 0.000 1.056 21 T CA 0.346 62.325 62.100 -0.201 0.000 1.137 21 T CB 0.205 68.958 68.868 -0.192 0.000 0.976 21 T HN 0.229 nan 8.240 nan 0.000 0.547 22 Q N 2.624 122.375 119.800 -0.083 0.000 2.316 22 Q HA 0.314 4.654 4.340 0.000 0.000 0.264 22 Q C 0.118 176.093 176.000 -0.042 0.000 0.987 22 Q CA -0.710 55.061 55.803 -0.053 0.000 0.852 22 Q CB 1.432 30.148 28.738 -0.037 0.000 1.287 22 Q HN 0.662 nan 8.270 nan 0.000 0.448 23 R N 2.498 122.977 120.500 -0.034 0.000 3.118 23 R HA -0.286 4.054 4.340 0.000 0.000 0.238 23 R C -0.664 175.622 176.300 -0.024 0.000 0.884 23 R CA 1.234 57.319 56.100 -0.025 0.000 0.601 23 R CB -1.767 28.522 30.300 -0.018 0.000 1.009 23 R HN 1.068 nan 8.270 nan 0.000 0.478 24 D N -2.449 117.932 120.400 -0.030 0.000 2.983 24 D HA -0.245 4.395 4.640 0.000 0.000 0.225 24 D C -0.659 175.629 176.300 -0.020 0.000 1.174 24 D CA 1.531 55.517 54.000 -0.024 0.000 0.831 24 D CB -0.368 40.426 40.800 -0.009 0.000 1.104 24 D HN 0.441 nan 8.370 nan 0.000 0.421 25 R N 0.174 120.656 120.500 -0.031 0.000 2.637 25 R HA 0.502 4.842 4.340 0.000 0.000 0.291 25 R C -2.459 173.818 176.300 -0.038 0.000 0.963 25 R CA -1.998 54.088 56.100 -0.023 0.000 0.901 25 R CB 1.508 31.799 30.300 -0.015 0.000 1.160 25 R HN 0.086 nan 8.270 nan 0.000 0.457 26 P HA 0.013 nan 4.420 nan 0.000 0.269 26 P C -0.216 177.062 177.300 -0.038 0.000 1.209 26 P CA -0.217 62.859 63.100 -0.040 0.000 0.776 26 P CB 0.593 32.289 31.700 -0.006 0.000 0.876 27 V N 2.503 122.373 119.914 -0.072 0.000 2.446 27 V HA 0.170 4.290 4.120 0.000 0.000 0.276 27 V C 1.081 177.210 176.094 0.058 0.000 1.030 27 V CA -0.088 62.195 62.300 -0.029 0.000 1.033 27 V CB -0.156 31.592 31.823 -0.125 0.000 0.993 27 V HN 0.691 nan 8.190 nan 0.000 0.477 28 A N 6.262 129.139 122.820 0.094 0.000 2.347 28 A HA 0.567 4.887 4.320 0.000 0.000 0.287 28 A C -0.278 177.420 177.584 0.191 0.000 1.199 28 A CA -0.224 51.883 52.037 0.118 0.000 0.851 28 A CB 0.179 19.235 19.000 0.094 0.000 1.118 28 A HN 0.656 nan 8.150 nan 0.000 0.525 29 V N 3.172 123.196 119.914 0.184 0.000 2.417 29 V HA 0.395 4.515 4.120 0.000 0.000 0.291 29 V C 0.289 176.496 176.094 0.188 0.000 1.024 29 V CA -0.363 62.078 62.300 0.234 0.000 0.861 29 V CB 1.737 33.671 31.823 0.184 0.000 0.985 29 V HN 0.866 nan 8.190 nan 0.000 0.436 30 S N 3.699 119.523 115.700 0.206 0.000 2.489 30 S HA 0.764 5.234 4.470 0.000 0.000 0.291 30 S C -0.401 174.294 174.600 0.158 0.000 1.151 30 S CA -0.566 57.726 58.200 0.153 0.000 1.082 30 S CB 1.671 64.948 63.200 0.130 0.000 1.019 30 S HN 0.517 nan 8.310 nan 0.000 0.492 31 V N 1.727 121.712 119.914 0.119 0.000 2.789 31 V HA 0.859 4.979 4.120 0.000 0.000 0.311 31 V C -0.274 175.861 176.094 0.067 0.000 1.073 31 V CA -0.695 61.667 62.300 0.103 0.000 0.921 31 V CB 1.864 33.744 31.823 0.094 0.000 1.009 31 V HN 0.788 nan 8.190 nan 0.000 0.426 32 S N 3.769 119.502 115.700 0.055 0.000 2.566 32 S HA 0.698 5.168 4.470 0.000 0.000 0.273 32 S C -1.402 173.188 174.600 -0.016 0.000 1.157 32 S CA -0.568 57.647 58.200 0.024 0.000 0.938 32 S CB 1.125 64.358 63.200 0.054 0.000 1.087 32 S HN 0.659 nan 8.310 nan 0.000 0.474 33 L N 4.916 126.057 121.223 -0.137 0.000 2.272 33 L HA 0.568 4.908 4.340 0.000 0.000 0.289 33 L C -0.142 176.510 176.870 -0.363 0.000 1.032 33 L CA -0.830 53.807 54.840 -0.339 0.000 0.810 33 L CB 1.232 42.813 42.059 -0.796 0.000 1.205 33 L HN 0.484 nan 8.230 nan 0.000 0.422 34 K N 4.548 124.837 120.400 -0.186 0.000 2.292 34 K HA 0.382 4.702 4.320 0.000 0.000 0.270 34 K C -0.732 175.733 176.600 -0.226 0.000 1.062 34 K CA -0.424 55.792 56.287 -0.118 0.000 0.916 34 K CB 0.898 33.439 32.500 0.068 0.000 1.166 34 K HN 0.216 nan 8.250 nan 0.000 0.458 35 F N 2.934 122.902 119.950 0.031 0.000 2.504 35 F HA 0.047 4.574 4.527 0.000 0.000 0.369 35 F C 1.732 177.617 175.800 0.141 0.000 1.082 35 F CA -0.269 57.794 58.000 0.105 0.000 1.216 35 F CB 0.421 39.455 39.000 0.057 0.000 1.108 35 F HN 0.351 nan 8.300 nan 0.000 0.554 36 I N 1.089 121.774 120.570 0.191 0.000 3.039 36 I HA 0.105 4.275 4.170 0.000 0.000 0.270 36 I C 0.487 176.470 176.117 -0.224 0.000 1.150 36 I CA 0.727 61.980 61.300 -0.079 0.000 1.448 36 I CB -0.470 37.367 38.000 -0.272 0.000 1.197 36 I HN 0.475 nan 8.210 nan 0.000 0.450 37 N N 0.207 118.906 118.700 -0.000 0.000 2.504 37 N HA 0.454 5.194 4.740 0.000 0.000 0.268 37 N C -1.484 174.151 175.510 0.208 0.000 1.184 37 N CA -0.351 52.637 53.050 -0.104 0.000 0.875 37 N CB 3.095 41.520 38.487 -0.103 0.000 1.630 37 N HN -0.141 nan 8.380 nan 0.000 0.486 38 I N 3.110 123.818 120.570 0.230 0.000 2.382 38 I HA 0.285 4.455 4.170 0.000 0.000 0.285 38 I C 1.170 177.351 176.117 0.107 0.000 1.007 38 I CA -0.313 61.019 61.300 0.052 0.000 1.142 38 I CB 1.594 39.458 38.000 -0.227 0.000 1.289 38 I HN 0.429 nan 8.210 nan 0.000 0.453 39 L N 4.362 125.629 121.223 0.073 0.000 2.357 39 L HA 0.338 4.678 4.340 0.000 0.000 0.211 39 L C 0.689 177.655 176.870 0.159 0.000 1.075 39 L CA 0.566 55.487 54.840 0.134 0.000 0.830 39 L CB 0.217 42.330 42.059 0.089 0.000 0.996 39 L HN 0.582 nan 8.230 nan 0.000 0.467 40 E N -0.114 120.128 120.200 0.070 0.000 2.354 40 E HA 0.465 4.815 4.350 0.000 0.000 0.283 40 E C -1.824 174.777 176.600 0.001 0.000 0.938 40 E CA -0.330 56.124 56.400 0.091 0.000 0.777 40 E CB 2.947 32.698 29.700 0.085 0.000 1.222 40 E HN -0.260 nan 8.360 nan 0.000 0.423 41 V N 3.856 123.801 119.914 0.052 0.000 2.709 41 V HA 0.473 4.593 4.120 0.000 0.000 0.308 41 V C -0.848 175.311 176.094 0.108 0.000 1.062 41 V CA -0.853 61.470 62.300 0.039 0.000 0.901 41 V CB 2.117 33.922 31.823 -0.030 0.000 1.003 41 V HN 0.623 nan 8.190 nan 0.000 0.425 42 N N 2.922 121.675 118.700 0.087 0.000 2.540 42 N HA 0.275 5.015 4.740 0.000 0.000 0.275 42 N C 0.476 176.027 175.510 0.068 0.000 1.053 42 N CA -0.301 52.796 53.050 0.079 0.000 0.876 42 N CB 2.253 40.779 38.487 0.064 0.000 1.284 42 N HN 0.807 nan 8.380 nan 0.000 0.518 43 E N 3.236 123.475 120.200 0.065 0.000 2.274 43 E HA -0.033 4.317 4.350 0.000 0.000 0.194 43 E C 1.362 177.984 176.600 0.036 0.000 0.996 43 E CA 0.612 57.040 56.400 0.046 0.000 0.840 43 E CB 0.356 30.079 29.700 0.037 0.000 0.772 43 E HN 0.578 nan 8.360 nan 0.000 0.491 44 I N 0.785 121.377 120.570 0.038 0.000 2.233 44 I HA -0.179 3.991 4.170 0.000 0.000 0.243 44 I C 2.624 178.760 176.117 0.032 0.000 1.093 44 I CA 1.641 62.960 61.300 0.031 0.000 1.380 44 I CB -1.550 36.468 38.000 0.030 0.000 1.067 44 I HN 0.204 nan 8.210 nan 0.000 0.413 45 T N -2.558 112.018 114.554 0.038 0.000 3.065 45 T HA 0.065 4.415 4.350 0.000 0.000 0.252 45 T C 0.793 175.520 174.700 0.044 0.000 1.099 45 T CA -0.056 62.067 62.100 0.038 0.000 1.063 45 T CB -0.249 68.641 68.868 0.037 0.000 0.948 45 T HN 0.232 nan 8.240 nan 0.000 0.506 46 N N 2.051 120.780 118.700 0.048 0.000 2.738 46 N HA -0.122 4.618 4.740 0.000 0.000 0.249 46 N C -1.008 174.545 175.510 0.072 0.000 1.047 46 N CA 0.793 53.877 53.050 0.057 0.000 0.707 46 N CB -1.180 37.337 38.487 0.049 0.000 0.937 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.622 119.622 120.200 0.074 0.000 2.288 47 E HA 0.693 5.043 4.350 0.000 0.000 0.268 47 E C -0.205 176.446 176.600 0.086 0.000 0.885 47 E CA -1.037 55.413 56.400 0.083 0.000 0.767 47 E CB 2.463 32.200 29.700 0.063 0.000 1.220 47 E HN 0.128 nan 8.360 nan 0.000 0.427 48 V N -1.034 118.944 119.914 0.107 0.000 2.841 48 V HA 0.585 4.705 4.120 0.000 0.000 0.310 48 V C -1.256 174.911 176.094 0.122 0.000 1.090 48 V CA -0.906 61.438 62.300 0.073 0.000 0.930 48 V CB 2.157 33.986 31.823 0.011 0.000 1.014 48 V HN 0.605 nan 8.190 nan 0.000 0.425 49 D N 2.347 122.789 120.400 0.071 0.000 2.381 49 D HA 0.710 5.350 4.640 0.000 0.000 0.235 49 D C -0.915 175.458 176.300 0.122 0.000 1.068 49 D CA -0.020 54.039 54.000 0.099 0.000 0.832 49 D CB 1.869 42.703 40.800 0.058 0.000 1.101 49 D HN 0.619 nan 8.370 nan 0.000 0.515 50 V N 3.069 123.134 119.914 0.253 0.000 2.876 50 V HA 0.507 4.627 4.120 0.000 0.000 0.312 50 V C -0.201 176.090 176.094 0.327 0.000 1.085 50 V CA -0.893 61.598 62.300 0.319 0.000 0.945 50 V CB 2.336 34.436 31.823 0.462 0.000 1.017 50 V HN 0.338 nan 8.190 nan 0.000 0.428 51 V N 4.481 124.555 119.914 0.267 0.000 2.448 51 V HA 0.682 4.802 4.120 0.000 0.000 0.295 51 V C -0.744 175.470 176.094 0.199 0.000 1.025 51 V CA -0.451 61.917 62.300 0.113 0.000 0.859 51 V CB 1.160 33.010 31.823 0.045 0.000 0.988 51 V HN 0.795 nan 8.190 nan 0.000 0.431 52 F N 1.914 121.902 119.950 0.064 0.000 2.601 52 F HA 0.787 5.314 4.527 0.000 0.000 0.309 52 F C -1.496 174.354 175.800 0.083 0.000 1.089 52 F CA -1.479 56.471 58.000 -0.084 0.000 0.940 52 F CB 1.243 40.056 39.000 -0.313 0.000 1.273 52 F HN 0.319 nan 8.300 nan 0.000 0.450 53 W N 2.676 124.000 121.300 0.041 0.000 2.335 53 W HA 0.418 5.078 4.660 0.000 0.000 0.306 53 W C -0.195 176.360 176.519 0.059 0.000 1.216 53 W CA -0.918 56.412 57.345 -0.025 0.000 1.237 53 W CB 1.115 30.545 29.460 -0.051 0.000 1.243 53 W HN 0.718 nan 8.180 nan 0.000 0.493 54 Q N 3.046 122.995 119.800 0.249 0.000 2.571 54 Q HA 0.090 4.430 4.340 0.000 0.000 0.222 54 Q C 0.033 176.083 176.000 0.083 0.000 1.167 54 Q CA -0.233 55.694 55.803 0.206 0.000 0.966 54 Q CB 0.542 29.427 28.738 0.245 0.000 1.274 54 Q HN 0.480 nan 8.270 nan 0.000 0.552 55 Q N 2.627 122.493 119.800 0.109 0.000 2.286 55 Q HA 0.126 4.466 4.340 0.000 0.000 0.265 55 Q C -1.145 174.923 176.000 0.114 0.000 1.080 55 Q CA 0.415 56.271 55.803 0.089 0.000 0.906 55 Q CB 0.639 29.443 28.738 0.111 0.000 1.227 55 Q HN 0.451 nan 8.270 nan 0.000 0.409 56 T N 3.248 117.891 114.554 0.148 0.000 2.848 56 T HA 0.464 4.814 4.350 0.000 0.000 0.285 56 T C -0.762 174.150 174.700 0.354 0.000 0.995 56 T CA -0.545 61.724 62.100 0.282 0.000 0.970 56 T CB 1.881 70.968 68.868 0.365 0.000 0.976 56 T HN 0.427 nan 8.240 nan 0.000 0.441 57 T N 3.257 118.048 114.554 0.395 0.000 2.952 57 T HA 0.714 5.064 4.350 0.000 0.000 0.305 57 T C -1.683 173.292 174.700 0.459 0.000 1.064 57 T CA -0.754 61.497 62.100 0.253 0.000 1.008 57 T CB 0.855 69.801 68.868 0.131 0.000 1.078 57 T HN 0.768 nan 8.240 nan 0.000 0.459 58 W N 1.611 122.979 121.300 0.114 0.000 2.937 58 W HA 0.747 5.407 4.660 -0.000 0.000 0.360 58 W C -1.306 175.275 176.519 0.103 0.000 1.215 58 W CA -1.006 56.415 57.345 0.127 0.000 1.183 58 W CB 0.508 30.095 29.460 0.211 0.000 1.458 58 W HN 0.593 nan 8.180 nan 0.000 0.574 59 S N 1.228 117.073 115.700 0.241 0.000 2.472 59 S HA 0.493 4.963 4.470 0.000 0.000 0.303 59 S C -1.549 173.175 174.600 0.206 0.000 1.099 59 S CA -0.386 57.865 58.200 0.084 0.000 1.077 59 S CB 1.363 64.599 63.200 0.059 0.000 1.031 59 S HN 0.556 nan 8.310 nan 0.000 0.487 60 D N 2.618 123.083 120.400 0.108 0.000 2.358 60 D HA 0.362 5.002 4.640 0.000 0.000 0.253 60 D C 0.831 177.165 176.300 0.056 0.000 1.288 60 D CA -0.538 53.545 54.000 0.138 0.000 0.950 60 D CB 0.829 41.785 40.800 0.259 0.000 1.197 60 D HN 0.423 nan 8.370 nan 0.000 0.550 61 R N 0.645 121.160 120.500 0.025 0.000 2.152 61 R HA -0.067 4.273 4.340 0.000 0.000 0.232 61 R C 1.872 178.182 176.300 0.017 0.000 1.117 61 R CA 1.315 57.417 56.100 0.004 0.000 0.981 61 R CB -1.345 28.951 30.300 -0.008 0.000 0.870 61 R HN 0.549 nan 8.270 nan 0.000 0.451 62 T N -1.778 112.793 114.554 0.027 0.000 3.051 62 T HA -0.001 4.349 4.350 0.000 0.000 0.269 62 T C 1.762 176.496 174.700 0.057 0.000 1.127 62 T CA 0.732 62.851 62.100 0.031 0.000 1.107 62 T CB -0.187 68.694 68.868 0.021 0.000 0.898 62 T HN 0.172 nan 8.240 nan 0.000 0.517 63 L N 0.346 121.617 121.223 0.081 0.000 2.529 63 L HA 0.439 4.779 4.340 0.000 0.000 0.223 63 L C 1.790 178.793 176.870 0.221 0.000 1.113 63 L CA -0.269 54.653 54.840 0.137 0.000 0.861 63 L CB -0.589 41.557 42.059 0.145 0.000 1.012 63 L HN 0.276 nan 8.230 nan 0.000 0.461 64 A N 0.844 123.725 122.820 0.101 0.000 2.520 64 A HA 0.211 4.531 4.320 0.000 0.000 0.235 64 A C -0.758 176.930 177.584 0.173 0.000 1.065 64 A CA 0.138 52.187 52.037 0.019 0.000 0.764 64 A CB -0.190 18.772 19.000 -0.062 0.000 1.002 64 A HN 0.424 nan 8.150 nan 0.000 0.502 65 W N 1.262 122.536 121.300 -0.044 0.000 3.118 65 W HA 0.545 5.205 4.660 0.000 0.000 0.328 65 W C -0.781 175.770 176.519 0.054 0.000 1.239 65 W CA -1.132 56.186 57.345 -0.046 0.000 1.176 65 W CB 0.913 30.265 29.460 -0.180 0.000 1.433 65 W HN 0.535 nan 8.180 nan 0.000 0.562 66 N N 1.706 120.613 118.700 0.346 0.000 2.416 66 N HA 0.103 4.843 4.740 0.000 0.000 0.265 66 N C 0.096 175.821 175.510 0.359 0.000 1.195 66 N CA 0.591 53.793 53.050 0.252 0.000 0.943 66 N CB 0.983 39.637 38.487 0.279 0.000 1.115 66 N HN 0.572 nan 8.380 nan 0.000 0.481 67 S N 1.089 116.847 115.700 0.097 0.000 2.526 67 S HA 0.049 4.519 4.470 0.000 0.000 0.245 67 S C 1.414 176.024 174.600 0.017 0.000 1.103 67 S CA -0.168 58.126 58.200 0.156 0.000 1.095 67 S CB -0.412 62.812 63.200 0.040 0.000 0.826 67 S HN 0.459 nan 8.310 nan 0.000 0.468 68 S N 1.287 116.945 115.700 -0.071 0.000 2.382 68 S HA -0.132 4.338 4.470 0.000 0.000 0.228 68 S C 0.929 175.252 174.600 -0.461 0.000 1.027 68 S CA 0.766 58.786 58.200 -0.300 0.000 0.991 68 S CB -0.676 62.284 63.200 -0.399 0.000 0.823 68 S HN 0.760 nan 8.310 nan 0.000 0.469 69 H N 0.388 119.491 119.070 0.055 0.000 2.549 69 H HA 0.606 5.162 4.556 0.000 0.000 0.253 69 H C -0.592 174.775 175.328 0.064 0.000 1.170 69 H CA -0.329 55.740 56.048 0.034 0.000 0.943 69 H CB 0.343 30.097 29.762 -0.012 0.000 1.849 69 H HN 0.281 nan 8.280 nan 0.000 0.603 70 S N 0.971 116.795 115.700 0.206 0.000 2.618 70 S HA 0.430 4.900 4.470 0.000 0.000 0.277 70 S C -2.630 172.129 174.600 0.265 0.000 1.138 70 S CA -1.223 57.135 58.200 0.263 0.000 0.844 70 S CB 2.597 66.063 63.200 0.443 0.000 1.127 70 S HN -0.009 nan 8.310 nan 0.000 0.474 71 P HA 0.079 nan 4.420 nan 0.000 0.264 71 P C -0.031 177.511 177.300 0.403 0.000 1.183 71 P CA 0.209 63.455 63.100 0.242 0.000 0.763 71 P CB 0.300 32.107 31.700 0.179 0.000 0.807 72 D N 1.916 122.477 120.400 0.268 0.000 2.369 72 D HA -0.009 4.631 4.640 0.000 0.000 0.211 72 D C -0.095 176.329 176.300 0.207 0.000 1.077 72 D CA 0.428 54.544 54.000 0.193 0.000 0.842 72 D CB 0.476 41.285 40.800 0.014 0.000 0.947 72 D HN 0.411 nan 8.370 nan 0.000 0.509 73 Q N 0.038 120.028 119.800 0.315 0.000 2.340 73 Q HA 0.501 4.841 4.340 0.000 0.000 0.276 73 Q C -1.213 174.936 176.000 0.249 0.000 1.048 73 Q CA -1.008 54.954 55.803 0.266 0.000 0.832 73 Q CB 3.304 32.108 28.738 0.111 0.000 1.373 73 Q HN 0.100 nan 8.270 nan 0.000 0.409 74 V N -1.778 118.269 119.914 0.221 0.000 3.078 74 V HA 0.713 4.833 4.120 0.000 0.000 0.311 74 V C -0.565 175.560 176.094 0.050 0.000 1.138 74 V CA -0.826 61.523 62.300 0.082 0.000 1.007 74 V CB 2.155 33.967 31.823 -0.019 0.000 1.045 74 V HN 0.675 nan 8.190 nan 0.000 0.432 75 S N 1.581 117.290 115.700 0.016 0.000 2.475 75 S HA 0.744 5.214 4.470 0.000 0.000 0.281 75 S C -0.327 174.269 174.600 -0.008 0.000 1.198 75 S CA -0.468 57.735 58.200 0.005 0.000 1.063 75 S CB 1.176 64.375 63.200 -0.001 0.000 0.972 75 S HN 0.824 nan 8.310 nan 0.000 0.486 76 V N 5.321 125.230 119.914 -0.009 0.000 2.588 76 V HA 0.394 4.514 4.120 0.000 0.000 0.304 76 V C -2.496 173.577 176.094 -0.035 0.000 1.042 76 V CA -2.451 59.836 62.300 -0.022 0.000 0.877 76 V CB 1.618 33.432 31.823 -0.014 0.000 0.996 76 V HN 0.583 nan 8.190 nan 0.000 0.425 77 P HA 0.122 nan 4.420 nan 0.000 0.264 77 P C 1.163 178.414 177.300 -0.082 0.000 1.193 77 P CA 0.084 63.152 63.100 -0.053 0.000 0.763 77 P CB 0.391 32.067 31.700 -0.040 0.000 0.810 78 I N 1.186 121.666 120.570 -0.150 0.000 2.700 78 I HA -0.210 3.960 4.170 0.000 0.000 0.261 78 I C 1.637 177.678 176.117 -0.126 0.000 1.219 78 I CA 1.659 62.834 61.300 -0.210 0.000 1.463 78 I CB -0.818 36.905 38.000 -0.463 0.000 1.092 78 I HN 0.228 nan 8.210 nan 0.000 0.452 79 S N 0.291 115.937 115.700 -0.089 0.000 2.474 79 S HA -0.057 4.413 4.470 0.000 0.000 0.235 79 S C 1.768 176.349 174.600 -0.031 0.000 0.997 79 S CA 1.161 59.328 58.200 -0.056 0.000 0.949 79 S CB -0.577 62.596 63.200 -0.044 0.000 0.766 79 S HN 0.530 nan 8.310 nan 0.000 0.517 80 S N 0.735 116.418 115.700 -0.027 0.000 2.575 80 S HA 0.460 4.930 4.470 0.000 0.000 0.215 80 S C 0.171 174.787 174.600 0.027 0.000 0.966 80 S CA -0.286 57.909 58.200 -0.008 0.000 0.911 80 S CB -0.166 63.022 63.200 -0.021 0.000 0.780 80 S HN 0.434 nan 8.310 nan 0.000 0.514 81 L N 0.044 121.290 121.223 0.039 0.000 2.354 81 L HA 0.521 4.861 4.340 0.000 0.000 0.264 81 L C -0.728 176.242 176.870 0.166 0.000 1.008 81 L CA -1.004 53.913 54.840 0.127 0.000 0.819 81 L CB 1.436 43.582 42.059 0.146 0.000 1.339 81 L HN 0.329 nan 8.230 nan 0.000 0.420 82 W N 2.947 124.303 121.300 0.092 0.000 2.216 82 W HA 0.466 5.126 4.660 -0.000 0.000 0.326 82 W C -1.090 175.455 176.519 0.043 0.000 1.319 82 W CA 0.061 57.432 57.345 0.044 0.000 1.213 82 W CB 0.731 30.204 29.460 0.023 0.000 1.171 82 W HN 0.081 nan 8.180 nan 0.000 0.557 83 V N 8.669 127.956 119.914 -1.046 0.000 2.709 83 V HA 0.372 4.492 4.120 0.000 0.000 0.308 83 V C -1.831 173.080 176.094 -1.971 0.000 1.062 83 V CA -2.199 59.360 62.300 -1.235 0.000 0.901 83 V CB 1.997 33.492 31.823 -0.547 0.000 1.003 83 V HN 0.459 nan 8.190 nan 0.000 0.425 84 P HA 0.122 nan 4.420 nan 0.000 0.268 84 P C -0.525 176.457 177.300 -0.530 0.000 1.205 84 P CA -0.088 62.298 63.100 -1.189 0.000 0.771 84 P CB 0.358 31.647 31.700 -0.685 0.000 0.858 85 D N 3.528 123.803 120.400 -0.208 0.000 2.994 85 D HA 0.046 4.686 4.640 0.000 0.000 0.240 85 D C -0.000 176.337 176.300 0.063 0.000 1.195 85 D CA -0.060 53.919 54.000 -0.036 0.000 0.957 85 D CB -0.675 40.192 40.800 0.112 0.000 1.105 85 D HN 0.258 nan 8.370 nan 0.000 0.477 86 L N 0.392 121.627 121.223 0.020 0.000 2.426 86 L HA 0.473 4.813 4.340 0.000 0.000 0.271 86 L C 0.594 177.513 176.870 0.082 0.000 1.169 86 L CA -0.390 54.510 54.840 0.099 0.000 0.836 86 L CB 0.852 42.964 42.059 0.089 0.000 1.112 86 L HN 0.267 nan 8.230 nan 0.000 0.465 87 A N 2.271 125.170 122.820 0.132 0.000 2.515 87 A HA 0.793 5.113 4.320 0.000 0.000 0.298 87 A C -0.677 177.004 177.584 0.161 0.000 1.059 87 A CA -0.565 51.488 52.037 0.026 0.000 0.698 87 A CB 1.623 20.469 19.000 -0.255 0.000 1.289 87 A HN 0.735 nan 8.150 nan 0.000 0.404 88 A N 0.900 123.814 122.820 0.156 0.000 2.302 88 A HA 0.541 4.861 4.320 0.000 0.000 0.295 88 A C 0.074 177.809 177.584 0.251 0.000 1.235 88 A CA -0.266 51.954 52.037 0.304 0.000 0.876 88 A CB -0.363 18.930 19.000 0.489 0.000 1.133 88 A HN 0.841 nan 8.150 nan 0.000 0.533 89 Y N 2.006 122.414 120.300 0.180 0.000 2.352 89 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 89 Y C 2.005 177.993 175.900 0.148 0.000 1.136 89 Y CA 2.021 60.230 58.100 0.181 0.000 1.227 89 Y CB 0.050 38.640 38.460 0.217 0.000 0.991 89 Y HN 0.829 nan 8.280 nan 0.000 0.545 90 N N -0.111 118.794 118.700 0.342 0.000 2.238 90 N HA 0.213 4.953 4.740 0.000 0.000 0.222 90 N C 0.026 175.696 175.510 0.267 0.000 1.133 90 N CA 0.309 53.524 53.050 0.275 0.000 0.854 90 N CB -0.188 38.453 38.487 0.256 0.000 1.041 90 N HN 0.038 nan 8.380 nan 0.000 0.510 91 A N 1.233 124.151 122.820 0.164 0.000 2.425 91 A HA 0.422 4.742 4.320 0.000 0.000 0.249 91 A C 1.148 178.653 177.584 -0.132 0.000 1.084 91 A CA -0.567 51.372 52.037 -0.164 0.000 0.781 91 A CB -0.067 18.767 19.000 -0.276 0.000 1.019 91 A HN 0.496 nan 8.150 nan 0.000 0.490 92 I N 0.053 120.518 120.570 -0.175 0.000 4.081 92 I HA 0.281 4.451 4.170 0.000 0.000 0.333 92 I C 0.382 176.422 176.117 -0.130 0.000 1.413 92 I CA 0.203 61.439 61.300 -0.106 0.000 1.110 92 I CB 0.005 37.978 38.000 -0.045 0.000 1.082 92 I HN 0.446 nan 8.210 nan 0.000 0.402 93 S N 0.518 116.103 115.700 -0.191 0.000 2.570 93 S HA 0.590 5.060 4.470 0.000 0.000 0.286 93 S C -0.598 173.894 174.600 -0.181 0.000 1.099 93 S CA -0.876 57.227 58.200 -0.162 0.000 0.913 93 S CB 1.904 65.016 63.200 -0.146 0.000 1.085 93 S HN 0.222 nan 8.310 nan 0.000 0.480 94 K N 1.795 122.109 120.400 -0.143 0.000 2.355 94 K HA 0.350 4.670 4.320 0.000 0.000 0.270 94 K C -2.517 174.007 176.600 -0.127 0.000 1.003 94 K CA -1.452 54.752 56.287 -0.138 0.000 0.957 94 K CB -0.310 32.121 32.500 -0.115 0.000 0.939 94 K HN 0.449 nan 8.250 nan 0.000 0.482 95 P HA -0.072 nan 4.420 nan 0.000 0.262 95 P C -0.920 176.328 177.300 -0.088 0.000 1.199 95 P CA 0.254 63.300 63.100 -0.089 0.000 0.763 95 P CB 0.482 32.156 31.700 -0.044 0.000 0.790 96 E N 3.093 123.233 120.200 -0.100 0.000 2.044 96 E HA 0.225 4.575 4.350 0.000 0.000 0.282 96 E C -0.655 175.889 176.600 -0.093 0.000 1.031 96 E CA -0.713 55.637 56.400 -0.083 0.000 0.824 96 E CB 0.534 30.190 29.700 -0.074 0.000 1.076 96 E HN 0.161 nan 8.360 nan 0.000 0.395 97 V N 7.140 127.014 119.914 -0.068 0.000 2.427 97 V HA 0.020 4.140 4.120 0.000 0.000 0.268 97 V C 1.183 177.246 176.094 -0.051 0.000 1.046 97 V CA 0.108 62.371 62.300 -0.062 0.000 0.970 97 V CB 0.901 32.714 31.823 -0.016 0.000 1.001 97 V HN 0.793 nan 8.190 nan 0.000 0.476 98 L N 3.852 125.038 121.223 -0.061 0.000 2.529 98 L HA 0.139 4.479 4.340 0.000 0.000 0.223 98 L C 1.106 177.952 176.870 -0.040 0.000 1.113 98 L CA 0.334 55.148 54.840 -0.042 0.000 0.861 98 L CB -0.126 41.915 42.059 -0.029 0.000 1.012 98 L HN 0.813 nan 8.230 nan 0.000 0.461 99 T N -3.241 111.282 114.554 -0.053 0.000 2.942 99 T HA 0.534 4.884 4.350 0.000 0.000 0.289 99 T C -2.604 172.080 174.700 -0.027 0.000 1.044 99 T CA -2.148 59.915 62.100 -0.061 0.000 1.023 99 T CB 1.201 69.994 68.868 -0.125 0.000 1.123 99 T HN -0.271 nan 8.240 nan 0.000 0.512 100 P HA 0.117 nan 4.420 nan 0.000 0.262 100 P C -0.457 176.871 177.300 0.046 0.000 1.182 100 P CA 0.023 63.122 63.100 -0.001 0.000 0.761 100 P CB 0.118 31.810 31.700 -0.015 0.000 0.795 101 Q N 2.358 122.193 119.800 0.058 0.000 3.181 101 Q HA 0.249 4.589 4.340 0.000 0.000 0.293 101 Q C -0.434 175.594 176.000 0.047 0.000 1.406 101 Q CA -0.004 55.868 55.803 0.114 0.000 1.026 101 Q CB -0.313 28.459 28.738 0.056 0.000 1.630 101 Q HN 0.416 nan 8.270 nan 0.000 0.553 102 L N 0.294 121.581 121.223 0.107 0.000 2.362 102 L HA 0.822 5.162 4.340 0.000 0.000 0.271 102 L C -0.351 176.592 176.870 0.121 0.000 1.002 102 L CA -1.032 53.835 54.840 0.044 0.000 0.818 102 L CB 1.750 43.823 42.059 0.023 0.000 1.298 102 L HN 0.241 nan 8.230 nan 0.000 0.420 103 A N 2.090 124.934 122.820 0.040 0.000 2.330 103 A HA 0.838 5.158 4.320 0.000 0.000 0.329 103 A C -0.810 176.788 177.584 0.024 0.000 1.135 103 A CA -0.627 51.462 52.037 0.087 0.000 0.817 103 A CB 1.564 20.566 19.000 0.004 0.000 1.269 103 A HN 0.674 nan 8.150 nan 0.000 0.469 104 R N 0.406 120.910 120.500 0.006 0.000 2.294 104 R HA 0.573 4.913 4.340 0.000 0.000 0.319 104 R C -1.553 174.728 176.300 -0.031 0.000 0.984 104 R CA -0.059 56.037 56.100 -0.006 0.000 0.861 104 R CB 1.014 31.307 30.300 -0.013 0.000 1.104 104 R HN 0.428 nan 8.270 nan 0.000 0.451 105 V N 5.737 125.667 119.914 0.027 0.000 2.409 105 V HA 0.387 4.507 4.120 0.000 0.000 0.291 105 V C -0.331 175.828 176.094 0.107 0.000 1.020 105 V CA -0.877 61.450 62.300 0.045 0.000 0.848 105 V CB 1.809 33.708 31.823 0.125 0.000 0.990 105 V HN 0.530 nan 8.190 nan 0.000 0.430 106 V N 3.894 123.781 119.914 -0.046 0.000 2.785 106 V HA 0.201 4.321 4.120 0.000 0.000 0.300 106 V C 1.643 177.436 176.094 -0.500 0.000 1.062 106 V CA 0.463 62.666 62.300 -0.162 0.000 1.029 106 V CB 1.697 33.426 31.823 -0.157 0.000 1.024 106 V HN 1.065 nan 8.190 nan 0.000 0.477 107 S N 1.566 116.698 115.700 -0.948 0.000 2.440 107 S HA -0.203 4.267 4.470 0.000 0.000 0.238 107 S C 1.176 175.258 174.600 -0.864 0.000 1.010 107 S CA 1.473 58.617 58.200 -1.760 0.000 0.972 107 S CB -0.524 61.701 63.200 -1.625 0.000 0.774 107 S HN 0.977 nan 8.310 nan 0.000 0.501 108 D N 0.056 120.169 120.400 -0.478 0.000 2.340 108 D HA 0.260 4.900 4.640 0.000 0.000 0.220 108 D C 1.417 177.600 176.300 -0.194 0.000 1.039 108 D CA 0.648 54.482 54.000 -0.278 0.000 0.866 108 D CB -0.607 40.079 40.800 -0.190 0.000 0.913 108 D HN 0.645 nan 8.370 nan 0.000 0.523 109 G N -0.342 108.335 108.800 -0.205 0.000 2.179 109 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 109 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 109 G C -0.122 174.705 174.900 -0.122 0.000 0.990 109 G CA -0.297 44.739 45.100 -0.106 0.000 0.646 109 G HN 0.276 nan 8.290 nan 0.000 0.517 110 E N 0.305 120.413 120.200 -0.153 0.000 2.360 110 E HA 0.505 4.855 4.350 0.000 0.000 0.269 110 E C 0.233 176.679 176.600 -0.257 0.000 1.022 110 E CA -0.090 56.202 56.400 -0.180 0.000 0.887 110 E CB 1.896 31.515 29.700 -0.135 0.000 0.990 110 E HN 0.303 nan 8.360 nan 0.000 0.426 111 V N 3.748 123.390 119.914 -0.453 0.000 2.604 111 V HA 0.332 4.452 4.120 0.000 0.000 0.305 111 V C -0.537 175.235 176.094 -0.536 0.000 1.043 111 V CA -1.004 60.929 62.300 -0.612 0.000 0.888 111 V CB 1.837 32.956 31.823 -1.172 0.000 0.995 111 V HN 0.426 nan 8.190 nan 0.000 0.429 112 L N 5.165 126.211 121.223 -0.294 0.000 2.343 112 L HA 0.616 4.956 4.340 0.000 0.000 0.278 112 L C -1.439 175.434 176.870 0.004 0.000 0.996 112 L CA -0.344 54.417 54.840 -0.131 0.000 0.831 112 L CB 1.233 43.254 42.059 -0.063 0.000 1.232 112 L HN 0.658 nan 8.230 nan 0.000 0.413 113 Y N 6.107 126.382 120.300 -0.042 0.000 2.328 113 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 113 Y C -0.792 175.148 175.900 0.068 0.000 0.966 113 Y CA -1.305 56.830 58.100 0.059 0.000 1.136 113 Y CB 1.727 40.324 38.460 0.228 0.000 1.170 113 Y HN 0.744 nan 8.280 nan 0.000 0.470 114 M N 10.545 129.948 119.600 -0.327 0.000 2.353 114 M HA 0.389 4.869 4.480 0.000 0.000 0.218 114 M C -2.928 173.103 176.300 -0.448 0.000 1.044 114 M CA -1.737 53.365 55.300 -0.329 0.000 0.615 114 M CB 0.744 33.237 32.600 -0.178 0.000 1.531 114 M HN 0.356 nan 8.290 nan 0.000 0.378 115 P HA 0.144 nan 4.420 nan 0.000 0.275 115 P C -0.613 176.550 177.300 -0.229 0.000 1.228 115 P CA -0.052 62.797 63.100 -0.418 0.000 0.786 115 P CB 1.379 32.812 31.700 -0.445 0.000 0.927 116 S N 2.157 117.753 115.700 -0.174 0.000 2.499 116 S HA 0.404 4.874 4.470 0.000 0.000 0.275 116 S C -0.041 174.475 174.600 -0.140 0.000 1.257 116 S CA -0.542 57.661 58.200 0.004 0.000 1.050 116 S CB -0.664 62.589 63.200 0.089 0.000 0.937 116 S HN 0.247 nan 8.310 nan 0.000 0.490 117 I N 4.608 124.977 120.570 -0.335 0.000 2.509 117 I HA 0.460 4.630 4.170 0.000 0.000 0.293 117 I C 0.112 175.914 176.117 -0.525 0.000 1.020 117 I CA -0.755 60.250 61.300 -0.492 0.000 1.088 117 I CB 2.002 39.572 38.000 -0.717 0.000 1.267 117 I HN 0.487 nan 8.210 nan 0.000 0.430 118 R N 5.583 125.922 120.500 -0.268 0.000 2.338 118 R HA 0.564 4.904 4.340 0.000 0.000 0.317 118 R C -1.128 175.108 176.300 -0.107 0.000 0.968 118 R CA -0.331 55.683 56.100 -0.143 0.000 0.849 118 R CB 1.584 31.844 30.300 -0.067 0.000 1.128 118 R HN 0.709 nan 8.270 nan 0.000 0.448 119 Q N 2.718 122.516 119.800 -0.004 0.000 2.391 119 Q HA 0.298 4.638 4.340 0.000 0.000 0.279 119 Q C -1.643 174.254 176.000 -0.173 0.000 1.028 119 Q CA -0.851 54.876 55.803 -0.126 0.000 0.836 119 Q CB 2.248 30.878 28.738 -0.180 0.000 1.414 119 Q HN 0.557 nan 8.270 nan 0.000 0.397 120 R N 1.855 122.153 120.500 -0.337 0.000 2.407 120 R HA 0.632 4.972 4.340 0.000 0.000 0.303 120 R C -1.412 174.627 176.300 -0.435 0.000 0.981 120 R CA -0.027 55.953 56.100 -0.200 0.000 0.905 120 R CB 0.769 31.005 30.300 -0.106 0.000 1.099 120 R HN 0.438 nan 8.270 nan 0.000 0.459 121 F N 0.289 120.270 119.950 0.052 0.000 2.588 121 F HA 0.339 4.866 4.527 0.000 0.000 0.314 121 F C 0.134 175.957 175.800 0.038 0.000 1.069 121 F CA -0.868 57.161 58.000 0.049 0.000 0.931 121 F CB 2.294 41.324 39.000 0.051 0.000 1.260 121 F HN 0.327 nan 8.300 nan 0.000 0.465 122 S N 2.045 117.886 115.700 0.235 0.000 2.429 122 S HA 0.792 5.262 4.470 0.000 0.000 0.302 122 S C -0.701 173.989 174.600 0.149 0.000 1.115 122 S CA -0.284 58.007 58.200 0.151 0.000 1.095 122 S CB -0.052 63.214 63.200 0.110 0.000 0.987 122 S HN 0.931 nan 8.310 nan 0.000 0.474 123 c N 2.360 121.028 118.600 0.114 0.000 3.249 123 c HA 0.559 5.130 4.570 0.000 0.000 0.350 123 c C -0.925 173.205 174.090 0.066 0.000 1.431 123 c CA -0.992 55.386 56.329 0.083 0.000 1.209 123 c CB 0.411 42.961 42.510 0.067 0.000 1.546 123 c HN 0.653 nan 8.230 nan 0.000 0.450 124 D N 0.848 121.275 120.400 0.046 0.000 2.348 124 D HA 0.346 4.986 4.640 0.000 0.000 0.259 124 D C 0.886 177.201 176.300 0.025 0.000 1.296 124 D CA 0.243 54.260 54.000 0.027 0.000 0.931 124 D CB 0.981 41.785 40.800 0.007 0.000 1.067 124 D HN 0.468 nan 8.370 nan 0.000 0.503 125 V N 2.610 122.540 119.914 0.027 0.000 3.647 125 V HA -0.031 4.089 4.120 0.000 0.000 0.279 125 V C 1.070 177.134 176.094 -0.050 0.000 1.314 125 V CA 0.255 62.562 62.300 0.011 0.000 1.125 125 V CB -0.631 31.229 31.823 0.061 0.000 0.907 125 V HN 0.609 nan 8.190 nan 0.000 0.434 126 S N 1.272 116.949 115.700 -0.038 0.000 2.552 126 S HA 0.367 4.837 4.470 0.000 0.000 0.289 126 S C 1.350 175.897 174.600 -0.088 0.000 1.304 126 S CA 0.489 58.661 58.200 -0.047 0.000 1.063 126 S CB 0.680 63.862 63.200 -0.030 0.000 0.848 126 S HN 1.330 nan 8.310 nan 0.000 0.499 127 G N 1.233 109.985 108.800 -0.081 0.000 2.179 127 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 127 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 127 G C 0.606 175.417 174.900 -0.149 0.000 0.977 127 G CA 0.208 45.248 45.100 -0.100 0.000 0.641 127 G HN 1.414 nan 8.290 nan 0.000 0.533 128 V N 0.425 120.231 119.914 -0.180 0.000 2.469 128 V HA -0.021 4.099 4.120 0.000 0.000 0.251 128 V C 1.847 177.874 176.094 -0.111 0.000 1.064 128 V CA 2.989 65.134 62.300 -0.259 0.000 1.066 128 V CB 0.039 31.730 31.823 -0.220 0.000 0.667 128 V HN 0.429 nan 8.190 nan 0.000 0.461 129 D N -0.252 120.119 120.400 -0.048 0.000 2.427 129 D HA 0.139 4.779 4.640 0.000 0.000 0.224 129 D C 0.665 176.945 176.300 -0.033 0.000 1.157 129 D CA 0.565 54.555 54.000 -0.017 0.000 0.828 129 D CB -0.097 40.709 40.800 0.010 0.000 0.974 129 D HN 0.702 nan 8.370 nan 0.000 0.498 130 T N -3.987 110.534 114.554 -0.055 0.000 2.893 130 T HA 0.335 4.685 4.350 0.000 0.000 0.279 130 T C 1.191 175.858 174.700 -0.055 0.000 0.991 130 T CA -0.599 61.471 62.100 -0.050 0.000 0.950 130 T CB 1.653 70.489 68.868 -0.054 0.000 1.223 130 T HN -0.114 nan 8.240 nan 0.000 0.585 131 E N -0.038 120.135 120.200 -0.046 0.000 2.076 131 E HA -0.088 4.262 4.350 0.000 0.000 0.190 131 E C 2.263 178.830 176.600 -0.055 0.000 0.979 131 E CA 1.100 57.474 56.400 -0.043 0.000 0.807 131 E CB -0.068 29.613 29.700 -0.033 0.000 0.761 131 E HN 0.772 nan 8.360 nan 0.000 0.454 132 S N -0.203 115.462 115.700 -0.059 0.000 2.474 132 S HA 0.071 4.541 4.470 0.000 0.000 0.235 132 S C 1.086 175.627 174.600 -0.097 0.000 0.997 132 S CA 0.609 58.769 58.200 -0.066 0.000 0.949 132 S CB -0.205 62.961 63.200 -0.057 0.000 0.766 132 S HN 0.424 nan 8.310 nan 0.000 0.517 133 G N 0.759 109.485 108.800 -0.124 0.000 2.782 133 G HA2 0.238 4.198 3.960 0.000 0.000 0.228 133 G HA3 0.238 4.198 3.960 0.000 0.000 0.228 133 G C -0.144 174.601 174.900 -0.259 0.000 1.372 133 G CA -0.486 44.489 45.100 -0.209 0.000 0.862 133 G HN 1.392 nan 8.290 nan 0.000 0.547 134 A N -0.916 121.627 122.820 -0.462 0.000 2.282 134 A HA 0.900 5.220 4.320 0.000 0.000 0.319 134 A C 0.408 177.824 177.584 -0.280 0.000 1.121 134 A CA 0.620 52.411 52.037 -0.411 0.000 0.836 134 A CB 1.220 19.875 19.000 -0.576 0.000 1.146 134 A HN 1.676 nan 8.150 nan 0.000 0.494 135 T N 1.011 115.494 114.554 -0.118 0.000 2.892 135 T HA 0.352 4.702 4.350 0.000 0.000 0.311 135 T C -0.704 174.004 174.700 0.014 0.000 1.033 135 T CA -0.246 61.835 62.100 -0.032 0.000 0.991 135 T CB 0.446 69.286 68.868 -0.046 0.000 0.981 135 T HN 0.786 nan 8.240 nan 0.000 0.457 136 c N 5.118 123.760 118.600 0.069 0.000 2.307 136 c HA 0.657 5.227 4.570 0.000 0.000 0.340 136 c C 0.563 174.613 174.090 -0.068 0.000 1.275 136 c CA -0.801 55.539 56.329 0.019 0.000 1.811 136 c CB -0.564 41.957 42.510 0.019 0.000 2.372 136 c HN 0.974 nan 8.230 nan 0.000 0.531 137 R N 5.847 126.315 120.500 -0.053 0.000 2.255 137 R HA 0.661 5.001 4.340 0.000 0.000 0.326 137 R C -1.253 174.992 176.300 -0.092 0.000 0.986 137 R CA -0.459 55.602 56.100 -0.063 0.000 0.847 137 R CB 0.586 30.870 30.300 -0.027 0.000 1.111 137 R HN 0.838 nan 8.270 nan 0.000 0.452 138 I N 4.484 124.964 120.570 -0.149 0.000 2.339 138 I HA 0.254 4.424 4.170 0.000 0.000 0.290 138 I C -0.140 175.942 176.117 -0.058 0.000 0.994 138 I CA -0.493 60.689 61.300 -0.197 0.000 1.191 138 I CB 1.727 39.424 38.000 -0.504 0.000 1.343 138 I HN 0.461 nan 8.210 nan 0.000 0.458 139 K N 7.908 128.338 120.400 0.050 0.000 2.263 139 K HA 0.637 4.957 4.320 0.000 0.000 0.272 139 K C -1.304 175.414 176.600 0.196 0.000 1.033 139 K CA -0.391 55.941 56.287 0.075 0.000 0.884 139 K CB 0.889 33.408 32.500 0.032 0.000 1.107 139 K HN 0.570 nan 8.250 nan 0.000 0.460 140 I N 3.313 123.976 120.570 0.155 0.000 2.436 140 I HA 0.506 4.676 4.170 0.000 0.000 0.289 140 I C 0.112 176.382 176.117 0.256 0.000 1.010 140 I CA -0.565 60.879 61.300 0.240 0.000 1.098 140 I CB 2.232 40.321 38.000 0.149 0.000 1.266 140 I HN 0.832 nan 8.210 nan 0.000 0.434 141 G N 2.628 111.672 108.800 0.407 0.000 2.645 141 G HA2 0.410 4.370 3.960 0.000 0.000 0.292 141 G HA3 0.410 4.370 3.960 0.000 0.000 0.292 141 G C -1.457 173.687 174.900 0.406 0.000 1.415 141 G CA -0.575 44.751 45.100 0.377 0.000 0.785 141 G HN 0.451 nan 8.290 nan 0.000 0.483 142 S N -0.352 115.563 115.700 0.357 0.000 2.533 142 S HA 0.087 4.557 4.470 0.000 0.000 0.282 142 S C 1.007 175.831 174.600 0.374 0.000 1.304 142 S CA -0.265 58.141 58.200 0.343 0.000 1.063 142 S CB 0.233 63.642 63.200 0.349 0.000 0.881 142 S HN 0.575 nan 8.310 nan 0.000 0.493 143 W N 3.817 125.156 121.300 0.066 0.000 2.418 143 W HA -0.104 4.556 4.660 -0.000 0.000 0.292 143 W C 1.667 178.130 176.519 -0.093 0.000 1.213 143 W CA 1.575 58.867 57.345 -0.087 0.000 1.283 143 W CB -0.188 29.188 29.460 -0.141 0.000 1.119 143 W HN 0.911 nan 8.180 nan 0.000 0.542 144 T N -4.172 110.406 114.554 0.041 0.000 3.004 144 T HA 0.155 4.505 4.350 0.000 0.000 0.266 144 T C -0.523 174.174 174.700 -0.006 0.000 0.986 144 T CA -0.168 61.883 62.100 -0.082 0.000 0.902 144 T CB -0.289 68.498 68.868 -0.135 0.000 1.118 144 T HN -0.049 nan 8.240 nan 0.000 0.522 145 H N 2.503 121.729 119.070 0.261 0.000 2.541 145 H HA 0.504 5.060 4.556 0.000 0.000 0.316 145 H C 0.343 175.712 175.328 0.069 0.000 1.043 145 H CA -0.826 55.286 56.048 0.106 0.000 1.232 145 H CB 0.694 30.498 29.762 0.070 0.000 1.406 145 H HN 0.552 nan 8.280 nan 0.000 0.469 146 H N -0.369 118.678 119.070 -0.038 0.000 2.430 146 H HA 0.085 4.641 4.556 0.000 0.000 0.359 146 H C 1.576 176.812 175.328 -0.154 0.000 1.672 146 H CA -0.124 55.622 56.048 -0.503 0.000 1.445 146 H CB 0.440 29.738 29.762 -0.774 0.000 1.642 146 H HN 0.509 nan 8.280 nan 0.000 0.593 147 S N -0.714 115.032 115.700 0.076 0.000 2.447 147 S HA -0.124 4.346 4.470 0.000 0.000 0.233 147 S C 1.569 176.228 174.600 0.098 0.000 1.006 147 S CA 0.666 58.910 58.200 0.074 0.000 0.957 147 S CB -0.338 62.884 63.200 0.038 0.000 0.773 147 S HN 0.649 nan 8.310 nan 0.000 0.507 148 R N 0.476 121.117 120.500 0.235 0.000 2.313 148 R HA 0.230 4.570 4.340 0.000 0.000 0.199 148 R C 1.657 177.950 176.300 -0.011 0.000 0.958 148 R CA 0.913 57.090 56.100 0.128 0.000 1.047 148 R CB 0.015 30.446 30.300 0.218 0.000 0.955 148 R HN 0.639 nan 8.270 nan 0.000 0.481 149 E N -0.374 119.750 120.200 -0.127 0.000 2.367 149 E HA 0.226 4.576 4.350 0.000 0.000 0.204 149 E C 0.076 176.596 176.600 -0.133 0.000 0.840 149 E CA 0.282 56.579 56.400 -0.172 0.000 1.051 149 E CB 0.961 30.520 29.700 -0.234 0.000 1.051 149 E HN 0.062 nan 8.360 nan 0.000 0.509 150 I N 1.783 122.328 120.570 -0.042 0.000 2.499 150 I HA 0.160 4.330 4.170 0.000 0.000 0.288 150 I C -0.686 175.472 176.117 0.068 0.000 1.048 150 I CA -0.749 60.568 61.300 0.028 0.000 1.062 150 I CB 2.121 40.180 38.000 0.098 0.000 1.238 150 I HN -0.045 nan 8.210 nan 0.000 0.426 151 S N 6.014 121.755 115.700 0.069 0.000 2.475 151 S HA 0.750 5.220 4.470 0.000 0.000 0.298 151 S C -0.491 174.169 174.600 0.100 0.000 1.119 151 S CA -0.651 57.597 58.200 0.080 0.000 1.085 151 S CB 1.781 65.018 63.200 0.061 0.000 1.028 151 S HN 0.443 nan 8.310 nan 0.000 0.489 152 V N -0.101 119.875 119.914 0.104 0.000 2.417 152 V HA 0.666 4.786 4.120 0.000 0.000 0.291 152 V C -0.869 175.278 176.094 0.088 0.000 1.024 152 V CA -0.605 61.760 62.300 0.109 0.000 0.861 152 V CB 1.267 33.164 31.823 0.124 0.000 0.985 152 V HN 0.928 nan 8.190 nan 0.000 0.436 153 D N 5.613 126.065 120.400 0.087 0.000 2.646 153 D HA 0.458 5.098 4.640 0.000 0.000 0.245 153 D C -2.932 173.409 176.300 0.068 0.000 1.099 153 D CA -1.204 52.838 54.000 0.069 0.000 0.849 153 D CB 3.248 44.088 40.800 0.065 0.000 1.448 153 D HN 0.459 nan 8.370 nan 0.000 0.489 154 P HA 0.125 nan 4.420 nan 0.000 0.280 154 P C -0.703 176.627 177.300 0.049 0.000 1.300 154 P CA -0.261 62.868 63.100 0.048 0.000 0.785 154 P CB 0.163 31.884 31.700 0.035 0.000 0.874 155 T N 1.724 116.312 114.554 0.057 0.000 2.874 155 T HA 0.229 4.579 4.350 0.000 0.000 0.321 155 T C 1.121 175.854 174.700 0.054 0.000 1.075 155 T CA -0.177 61.955 62.100 0.053 0.000 0.966 155 T CB 0.612 69.514 68.868 0.056 0.000 1.001 155 T HN 0.176 nan 8.240 nan 0.000 0.476 156 T N 2.279 116.861 114.554 0.047 0.000 3.057 156 T HA 0.074 4.424 4.350 0.000 0.000 0.254 156 T C 1.122 175.852 174.700 0.049 0.000 1.094 156 T CA 0.091 62.221 62.100 0.049 0.000 1.088 156 T CB -0.190 68.702 68.868 0.039 0.000 0.934 156 T HN 0.853 nan 8.240 nan 0.000 0.497 157 E N 0.743 120.969 120.200 0.043 0.000 3.680 157 E HA -0.287 4.063 4.350 0.000 0.000 0.309 157 E C 0.194 176.814 176.600 0.033 0.000 0.793 157 E CA 0.627 57.051 56.400 0.039 0.000 1.083 157 E CB -1.585 28.143 29.700 0.047 0.000 1.548 157 E HN 0.661 nan 8.360 nan 0.000 0.456 158 N N -0.169 118.549 118.700 0.029 0.000 2.663 158 N HA -0.175 4.565 4.740 0.000 0.000 0.263 158 N C -1.668 173.853 175.510 0.019 0.000 1.109 158 N CA 1.057 54.120 53.050 0.021 0.000 0.701 158 N CB -0.744 37.752 38.487 0.015 0.000 0.879 158 N HN 0.254 nan 8.380 nan 0.000 0.550 159 S N 0.558 116.272 115.700 0.023 0.000 2.478 159 S HA 0.376 4.846 4.470 0.000 0.000 0.312 159 S C -0.394 174.197 174.600 -0.015 0.000 1.094 159 S CA -1.009 57.197 58.200 0.010 0.000 1.081 159 S CB 1.686 64.909 63.200 0.038 0.000 1.007 159 S HN 0.364 nan 8.310 nan 0.000 0.475 160 D N 1.887 122.261 120.400 -0.043 0.000 2.844 160 D HA -0.084 4.556 4.640 0.000 0.000 0.217 160 D C 0.557 176.820 176.300 -0.061 0.000 1.121 160 D CA 0.682 54.647 54.000 -0.058 0.000 0.829 160 D CB 0.501 41.252 40.800 -0.082 0.000 1.194 160 D HN 0.512 nan 8.370 nan 0.000 0.513 161 D N 0.850 121.225 120.400 -0.042 0.000 2.085 161 D HA -0.093 4.547 4.640 0.000 0.000 0.199 161 D C 1.387 177.670 176.300 -0.029 0.000 0.981 161 D CA 0.906 54.892 54.000 -0.023 0.000 0.834 161 D CB -0.240 40.539 40.800 -0.035 0.000 0.992 161 D HN 0.214 nan 8.370 nan 0.000 0.457 162 S N 0.653 116.323 115.700 -0.051 0.000 2.786 162 S HA -0.055 4.415 4.470 0.000 0.000 0.223 162 S C 1.451 176.043 174.600 -0.014 0.000 0.956 162 S CA 0.062 58.255 58.200 -0.013 0.000 0.961 162 S CB 0.085 63.275 63.200 -0.016 0.000 0.784 162 S HN 0.228 nan 8.310 nan 0.000 0.519 163 E N 1.160 121.284 120.200 -0.126 0.000 2.038 163 E HA -0.183 4.167 4.350 0.000 0.000 0.195 163 E C 0.518 176.877 176.600 -0.401 0.000 1.000 163 E CA 1.751 57.948 56.400 -0.338 0.000 0.803 163 E CB -0.175 29.200 29.700 -0.542 0.000 0.750 163 E HN 0.617 nan 8.360 nan 0.000 0.448 164 Y N -1.097 119.191 120.300 -0.020 0.000 2.555 164 Y HA 0.261 4.811 4.550 0.000 0.000 0.259 164 Y C -0.208 175.632 175.900 -0.100 0.000 1.179 164 Y CA -0.864 57.165 58.100 -0.117 0.000 1.230 164 Y CB -0.205 38.034 38.460 -0.368 0.000 1.146 164 Y HN -0.009 nan 8.280 nan 0.000 0.526 165 F N 1.093 121.018 119.950 -0.041 0.000 2.484 165 F HA 0.228 4.755 4.527 0.000 0.000 0.360 165 F C 1.019 176.804 175.800 -0.025 0.000 1.101 165 F CA -0.553 57.431 58.000 -0.026 0.000 1.251 165 F CB 0.685 39.682 39.000 -0.005 0.000 1.132 165 F HN -0.160 nan 8.300 nan 0.000 0.570 166 S N 4.772 120.054 115.700 -0.697 0.000 2.525 166 S HA -0.010 4.460 4.470 0.000 0.000 0.285 166 S C 1.084 175.478 174.600 -0.344 0.000 1.283 166 S CA -0.155 57.784 58.200 -0.435 0.000 1.072 166 S CB 0.375 63.350 63.200 -0.376 0.000 0.867 166 S HN 0.827 nan 8.310 nan 0.000 0.492 167 Q N 3.872 123.464 119.800 -0.346 0.000 2.488 167 Q HA -0.096 4.244 4.340 0.000 0.000 0.211 167 Q C 0.133 175.890 176.000 -0.406 0.000 0.967 167 Q CA 1.358 56.936 55.803 -0.375 0.000 0.926 167 Q CB -0.259 28.177 28.738 -0.505 0.000 0.992 167 Q HN 0.912 nan 8.270 nan 0.000 0.506 168 Y N 0.433 120.704 120.300 -0.048 0.000 2.458 168 Y HA 0.281 4.831 4.550 0.000 0.000 0.254 168 Y C 1.156 177.035 175.900 -0.034 0.000 1.120 168 Y CA -0.555 57.524 58.100 -0.034 0.000 1.282 168 Y CB 0.349 38.789 38.460 -0.034 0.000 1.109 168 Y HN 0.027 nan 8.280 nan 0.000 0.526 169 S N 0.699 116.422 115.700 0.038 0.000 2.559 169 S HA -0.032 4.438 4.470 0.000 0.000 0.282 169 S C 1.581 176.234 174.600 0.088 0.000 1.336 169 S CA -0.202 58.046 58.200 0.080 0.000 1.037 169 S CB 0.675 63.905 63.200 0.049 0.000 0.853 169 S HN 0.447 nan 8.310 nan 0.000 0.523 170 R N 1.057 121.559 120.500 0.003 0.000 2.240 170 R HA 0.129 4.469 4.340 0.000 0.000 0.203 170 R C -0.428 175.603 176.300 -0.449 0.000 1.011 170 R CA 0.568 56.476 56.100 -0.320 0.000 1.007 170 R CB 0.081 29.983 30.300 -0.664 0.000 0.911 170 R HN 0.543 nan 8.270 nan 0.000 0.468 171 F N 0.220 120.309 119.950 0.231 0.000 2.541 171 F HA 0.298 4.825 4.527 0.000 0.000 0.331 171 F C 0.096 176.079 175.800 0.304 0.000 1.057 171 F CA -1.167 56.996 58.000 0.272 0.000 0.975 171 F CB 1.190 40.406 39.000 0.360 0.000 1.246 171 F HN -0.096 nan 8.300 nan 0.000 0.484 172 E N 0.533 120.931 120.200 0.330 0.000 2.317 172 E HA 0.623 4.973 4.350 0.000 0.000 0.270 172 E C -1.555 175.010 176.600 -0.058 0.000 0.885 172 E CA -0.805 55.673 56.400 0.130 0.000 0.760 172 E CB 2.537 32.293 29.700 0.093 0.000 1.227 172 E HN 0.514 nan 8.360 nan 0.000 0.434 173 I N 3.252 123.643 120.570 -0.299 0.000 2.342 173 I HA 0.097 4.267 4.170 0.000 0.000 0.291 173 I C 0.892 176.921 176.117 -0.146 0.000 1.010 173 I CA -0.452 60.665 61.300 -0.306 0.000 1.308 173 I CB 0.956 38.633 38.000 -0.537 0.000 1.400 173 I HN 0.589 nan 8.210 nan 0.000 0.488 174 L N 4.090 125.256 121.223 -0.095 0.000 2.202 174 L HA 0.231 4.571 4.340 0.000 0.000 0.205 174 L C 0.188 177.017 176.870 -0.069 0.000 1.083 174 L CA 0.821 55.619 54.840 -0.069 0.000 0.790 174 L CB -0.009 42.015 42.059 -0.058 0.000 0.942 174 L HN 0.611 nan 8.230 nan 0.000 0.452 175 D N -1.635 118.718 120.400 -0.079 0.000 2.706 175 D HA 0.339 4.979 4.640 0.000 0.000 0.227 175 D C -1.544 174.714 176.300 -0.069 0.000 1.233 175 D CA -0.131 53.832 54.000 -0.062 0.000 0.768 175 D CB 2.725 43.497 40.800 -0.047 0.000 1.490 175 D HN -0.337 nan 8.370 nan 0.000 0.458 176 V N 2.138 122.029 119.914 -0.038 0.000 2.483 176 V HA 0.678 4.798 4.120 0.000 0.000 0.297 176 V C 0.220 176.318 176.094 0.005 0.000 1.027 176 V CA -0.582 61.713 62.300 -0.008 0.000 0.855 176 V CB 1.520 33.382 31.823 0.065 0.000 0.995 176 V HN 0.714 nan 8.190 nan 0.000 0.424 177 T N 1.933 116.487 114.554 0.000 0.000 2.930 177 T HA 0.811 5.161 4.350 0.000 0.000 0.290 177 T C -0.990 173.715 174.700 0.007 0.000 1.052 177 T CA -0.915 61.187 62.100 0.003 0.000 1.017 177 T CB 2.385 71.249 68.868 -0.007 0.000 1.137 177 T HN 0.593 nan 8.240 nan 0.000 0.511 178 Q N 0.691 120.496 119.800 0.008 0.000 2.413 178 Q HA 0.586 4.926 4.340 0.000 0.000 0.276 178 Q C -1.398 174.606 176.000 0.005 0.000 1.099 178 Q CA -1.086 54.721 55.803 0.008 0.000 0.814 178 Q CB 3.075 31.822 28.738 0.015 0.000 1.379 178 Q HN 0.812 nan 8.270 nan 0.000 0.436 179 K N 1.251 121.654 120.400 0.004 0.000 2.482 179 K HA 0.289 4.609 4.320 0.000 0.000 0.251 179 K C -1.119 175.485 176.600 0.007 0.000 0.936 179 K CA -0.594 55.694 56.287 0.003 0.000 0.791 179 K CB 2.048 34.545 32.500 -0.004 0.000 1.213 179 K HN 0.415 nan 8.250 nan 0.000 0.428 180 K N 3.568 123.974 120.400 0.011 0.000 2.234 180 K HA 0.220 4.540 4.320 0.000 0.000 0.282 180 K C -0.878 175.727 176.600 0.008 0.000 1.039 180 K CA -0.177 56.120 56.287 0.017 0.000 0.928 180 K CB 0.658 33.172 32.500 0.023 0.000 1.039 180 K HN 0.663 nan 8.250 nan 0.000 0.470 181 N N 0.810 119.515 118.700 0.008 0.000 2.381 181 N HA 0.187 4.927 4.740 0.000 0.000 0.294 181 N C -1.234 174.280 175.510 0.006 0.000 1.216 181 N CA -0.532 52.514 53.050 -0.006 0.000 0.803 181 N CB 1.943 40.414 38.487 -0.027 0.000 1.372 181 N HN 0.395 nan 8.380 nan 0.000 0.500 182 S N 0.739 116.432 115.700 -0.011 0.000 2.721 182 S HA 0.410 4.880 4.470 0.000 0.000 0.264 182 S C -1.413 173.157 174.600 -0.049 0.000 1.161 182 S CA -0.558 57.640 58.200 -0.004 0.000 1.113 182 S CB -0.065 63.134 63.200 -0.001 0.000 1.079 182 S HN 0.238 nan 8.310 nan 0.000 0.479 183 V N 4.541 124.412 119.914 -0.073 0.000 2.448 183 V HA 0.508 4.628 4.120 0.000 0.000 0.295 183 V C 0.234 176.169 176.094 -0.266 0.000 1.025 183 V CA -0.675 61.474 62.300 -0.252 0.000 0.859 183 V CB 1.880 33.414 31.823 -0.482 0.000 0.988 183 V HN 0.827 nan 8.190 nan 0.000 0.431 184 T N 5.116 119.529 114.554 -0.235 0.000 2.780 184 T HA 0.534 4.884 4.350 0.000 0.000 0.294 184 T C -0.606 173.943 174.700 -0.252 0.000 0.949 184 T CA 0.058 62.084 62.100 -0.123 0.000 1.074 184 T CB 0.092 68.929 68.868 -0.053 0.000 0.910 184 T HN 0.418 nan 8.240 nan 0.000 0.501 185 Y N 0.773 121.129 120.300 0.093 0.000 2.419 185 Y HA 0.294 4.844 4.550 0.000 0.000 0.328 185 Y C 1.950 177.865 175.900 0.025 0.000 1.162 185 Y CA -0.811 57.309 58.100 0.034 0.000 1.174 185 Y CB 1.095 39.540 38.460 -0.025 0.000 1.228 185 Y HN 0.581 nan 8.280 nan 0.000 0.473 186 S N 0.399 116.194 115.700 0.158 0.000 2.402 186 S HA -0.255 4.215 4.470 0.000 0.000 0.233 186 S C 2.055 176.701 174.600 0.076 0.000 1.030 186 S CA 1.745 59.998 58.200 0.088 0.000 1.003 186 S CB -0.567 62.675 63.200 0.069 0.000 0.813 186 S HN 0.965 nan 8.310 nan 0.000 0.477 187 C N 0.443 119.791 119.300 0.080 0.000 2.429 187 C HA 0.106 4.566 4.460 0.000 0.000 0.277 187 C C 1.165 176.187 174.990 0.053 0.000 1.262 187 C CA -0.895 58.146 59.018 0.039 0.000 1.733 187 C CB -1.582 26.147 27.740 -0.018 0.000 2.010 187 C HN 0.544 nan 8.230 nan 0.000 0.483 188 C N 0.410 119.770 119.300 0.100 0.000 2.797 188 C HA 0.539 4.999 4.460 0.000 0.000 0.306 188 C C -1.263 173.799 174.990 0.120 0.000 1.207 188 C CA -0.624 58.466 59.018 0.121 0.000 1.507 188 C CB 1.505 29.368 27.740 0.205 0.000 2.028 188 C HN 0.379 nan 8.230 nan 0.000 0.475 189 P HA 0.034 nan 4.420 nan 0.000 0.235 189 P C 0.208 177.481 177.300 -0.045 0.000 1.177 189 P CA 1.161 64.262 63.100 0.002 0.000 0.785 189 P CB 0.537 32.222 31.700 -0.025 0.000 0.885 190 E N 0.189 120.332 120.200 -0.095 0.000 2.250 190 E HA 0.514 4.864 4.350 0.000 0.000 0.269 190 E C -0.196 176.298 176.600 -0.175 0.000 1.018 190 E CA -0.738 55.509 56.400 -0.255 0.000 0.873 190 E CB 1.875 31.198 29.700 -0.628 0.000 1.134 190 E HN -0.015 nan 8.360 nan 0.000 0.403 191 A N 2.115 124.820 122.820 -0.192 0.000 2.316 191 A HA 0.483 4.803 4.320 0.000 0.000 0.284 191 A C -1.185 176.300 177.584 -0.165 0.000 1.115 191 A CA -0.232 51.760 52.037 -0.075 0.000 0.812 191 A CB 0.208 19.180 19.000 -0.047 0.000 1.064 191 A HN 0.493 nan 8.150 nan 0.000 0.489 192 Y N 0.571 120.963 120.300 0.153 0.000 2.364 192 Y HA 0.371 4.921 4.550 -0.000 0.000 0.340 192 Y C 0.486 176.477 175.900 0.151 0.000 0.975 192 Y CA -0.425 57.801 58.100 0.211 0.000 1.089 192 Y CB 1.662 40.317 38.460 0.324 0.000 1.192 192 Y HN 0.705 nan 8.280 nan 0.000 0.454 193 E N 2.290 122.641 120.200 0.252 0.000 2.313 193 E HA 0.314 4.664 4.350 0.000 0.000 0.272 193 E C -1.207 175.498 176.600 0.174 0.000 1.038 193 E CA -0.538 55.960 56.400 0.165 0.000 0.863 193 E CB 1.075 30.847 29.700 0.121 0.000 1.060 193 E HN 0.682 nan 8.360 nan 0.000 0.402 194 D N -0.869 119.591 120.400 0.100 0.000 2.596 194 D HA 0.405 5.045 4.640 0.000 0.000 0.234 194 D C -1.338 174.994 176.300 0.053 0.000 1.181 194 D CA -0.768 53.279 54.000 0.078 0.000 0.856 194 D CB 1.189 41.974 40.800 -0.025 0.000 1.498 194 D HN 0.106 nan 8.370 nan 0.000 0.446 195 V N 0.615 120.564 119.914 0.058 0.000 2.417 195 V HA 0.355 4.475 4.120 0.000 0.000 0.291 195 V C -0.247 175.857 176.094 0.016 0.000 1.024 195 V CA -0.715 61.606 62.300 0.035 0.000 0.861 195 V CB 1.355 33.204 31.823 0.043 0.000 0.985 195 V HN 0.543 nan 8.190 nan 0.000 0.436 196 E N 3.112 123.313 120.200 0.001 0.000 2.146 196 E HA 0.453 4.803 4.350 0.000 0.000 0.282 196 E C -1.135 175.456 176.600 -0.015 0.000 0.989 196 E CA -0.371 56.022 56.400 -0.012 0.000 0.799 196 E CB 1.936 31.627 29.700 -0.016 0.000 1.088 196 E HN 0.462 nan 8.360 nan 0.000 0.397 197 V N 3.236 123.132 119.914 -0.030 0.000 2.347 197 V HA 0.173 4.293 4.120 0.000 0.000 0.280 197 V C -0.184 175.892 176.094 -0.029 0.000 1.021 197 V CA -0.553 61.737 62.300 -0.016 0.000 0.847 197 V CB 1.508 33.321 31.823 -0.018 0.000 0.990 197 V HN 0.578 nan 8.190 nan 0.000 0.444 198 S N 5.693 121.379 115.700 -0.023 0.000 2.420 198 S HA 0.493 4.963 4.470 0.000 0.000 0.313 198 S C -0.409 174.145 174.600 -0.077 0.000 1.079 198 S CA -0.332 57.839 58.200 -0.049 0.000 1.104 198 S CB 0.859 64.038 63.200 -0.034 0.000 0.969 198 S HN 0.579 nan 8.310 nan 0.000 0.471 199 L N 5.345 126.476 121.223 -0.153 0.000 2.259 199 L HA 0.383 4.723 4.340 0.000 0.000 0.288 199 L C 0.010 176.846 176.870 -0.057 0.000 1.051 199 L CA -0.016 54.660 54.840 -0.273 0.000 0.824 199 L CB 0.287 41.922 42.059 -0.706 0.000 1.206 199 L HN 0.600 nan 8.230 nan 0.000 0.429 200 N N 5.455 124.124 118.700 -0.053 0.000 2.420 200 N HA 0.410 5.150 4.740 0.000 0.000 0.249 200 N C -1.318 174.210 175.510 0.031 0.000 1.033 200 N CA -0.385 52.655 53.050 -0.016 0.000 0.944 200 N CB 0.561 39.014 38.487 -0.057 0.000 1.113 200 N HN 0.507 nan 8.380 nan 0.000 0.502 201 F N 1.893 121.734 119.950 -0.182 0.000 2.664 201 F HA 0.651 5.178 4.527 0.000 0.000 0.317 201 F C -1.084 174.682 175.800 -0.056 0.000 1.108 201 F CA -1.224 56.678 58.000 -0.164 0.000 0.957 201 F CB 1.062 39.913 39.000 -0.247 0.000 1.365 201 F HN 0.403 nan 8.300 nan 0.000 0.475 202 R N 0.802 121.294 120.500 -0.013 0.000 2.781 202 R HA 0.573 4.913 4.340 0.000 0.000 0.269 202 R C -1.844 174.610 176.300 0.257 0.000 1.025 202 R CA -1.253 54.827 56.100 -0.033 0.000 0.914 202 R CB 1.736 31.999 30.300 -0.061 0.000 1.236 202 R HN 0.728 nan 8.270 nan 0.000 0.465 203 K N 1.830 122.342 120.400 0.188 0.000 2.322 203 K HA 0.177 4.497 4.320 0.000 0.000 0.283 203 K C -0.376 176.218 176.600 -0.010 0.000 1.042 203 K CA -0.344 55.963 56.287 0.033 0.000 0.958 203 K CB 0.983 33.460 32.500 -0.038 0.000 0.984 203 K HN 0.376 nan 8.250 nan 0.000 0.473 204 K N 0.825 121.198 120.400 -0.044 0.000 2.187 204 K HA 0.155 4.475 4.320 0.000 0.000 0.247 204 K C 0.656 177.234 176.600 -0.036 0.000 1.019 204 K CA -0.430 55.844 56.287 -0.023 0.000 0.893 204 K CB 0.440 32.930 32.500 -0.016 0.000 1.025 204 K HN 0.715 nan 8.250 nan 0.000 0.500 205 G N 0.000 108.787 108.800 -0.021 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925