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_M 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 NFRKKGRS 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 0.000 176.323 176.600 -0.462 0.000 1.382 0 E CA 0.000 56.222 56.400 -0.296 0.000 0.976 0 E CB 0.000 29.637 29.700 -0.105 0.000 0.812 1 F N 2.668 122.659 119.950 0.069 0.000 2.522 1 F HA 0.494 5.021 4.527 0.000 0.000 0.324 1 F C 0.397 176.194 175.800 -0.004 0.000 1.077 1 F CA -0.675 57.331 58.000 0.010 0.000 0.944 1 F CB 1.343 40.321 39.000 -0.036 0.000 1.175 1 F HN 0.502 nan 8.300 nan 0.000 0.468 2 D N 0.305 120.799 120.400 0.158 0.000 2.478 2 D HA 0.340 4.981 4.640 0.000 0.000 0.263 2 D C 0.935 177.242 176.300 0.012 0.000 1.153 2 D CA -0.672 53.372 54.000 0.073 0.000 1.038 2 D CB 0.657 41.479 40.800 0.037 0.000 1.120 2 D HN 0.445 nan 8.370 nan 0.000 0.564 3 R N -0.430 120.061 120.500 -0.014 0.000 2.091 3 R HA -0.110 4.230 4.340 0.000 0.000 0.238 3 R C 2.137 178.388 176.300 -0.081 0.000 1.136 3 R CA 1.814 57.874 56.100 -0.066 0.000 0.959 3 R CB -0.624 29.655 30.300 -0.035 0.000 0.856 3 R HN 0.605 nan 8.270 nan 0.000 0.437 4 A N 1.473 124.267 122.820 -0.043 0.000 1.892 4 A HA -0.243 4.077 4.320 0.000 0.000 0.218 4 A C 1.581 179.150 177.584 -0.026 0.000 1.188 4 A CA 2.064 54.080 52.037 -0.035 0.000 0.631 4 A CB -0.507 18.471 19.000 -0.035 0.000 0.822 4 A HN 0.232 nan 8.150 nan 0.000 0.447 5 D N -0.022 120.364 120.400 -0.023 0.000 2.084 5 D HA -0.120 4.520 4.640 0.000 0.000 0.194 5 D C 1.909 178.134 176.300 -0.125 0.000 0.990 5 D CA 1.394 55.396 54.000 0.002 0.000 0.826 5 D CB -0.469 40.399 40.800 0.113 0.000 0.971 5 D HN 0.532 nan 8.370 nan 0.000 0.453 6 I N 0.659 121.048 120.570 -0.301 0.000 2.151 6 I HA -0.272 3.898 4.170 0.000 0.000 0.243 6 I C 2.465 178.347 176.117 -0.393 0.000 1.080 6 I CA 0.907 61.848 61.300 -0.598 0.000 1.339 6 I CB -0.217 37.209 38.000 -0.958 0.000 1.039 6 I HN -0.038 nan 8.210 nan 0.000 0.409 7 L N -1.003 120.081 121.223 -0.232 0.000 2.109 7 L HA -0.222 4.119 4.340 0.000 0.000 0.207 7 L C 2.624 179.458 176.870 -0.060 0.000 1.086 7 L CA 1.176 55.933 54.840 -0.139 0.000 0.760 7 L CB -0.678 41.329 42.059 -0.087 0.000 0.910 7 L HN 0.224 nan 8.230 nan 0.000 0.437 8 Y N 1.331 121.548 120.300 -0.139 0.000 2.097 8 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 8 Y C 2.488 178.322 175.900 -0.108 0.000 1.152 8 Y CA 1.819 59.858 58.100 -0.101 0.000 1.136 8 Y CB -0.244 38.168 38.460 -0.080 0.000 0.975 8 Y HN 0.210 nan 8.280 nan 0.000 0.498 9 N N 0.571 119.193 118.700 -0.130 0.000 2.120 9 N HA -0.194 4.546 4.740 0.000 0.000 0.188 9 N C 1.998 177.380 175.510 -0.214 0.000 1.024 9 N CA 1.943 54.862 53.050 -0.219 0.000 0.852 9 N CB -0.549 37.817 38.487 -0.203 0.000 1.003 9 N HN 0.464 nan 8.380 nan 0.000 0.424 10 I N 0.762 121.221 120.570 -0.185 0.000 2.163 10 I HA -0.251 3.919 4.170 0.000 0.000 0.243 10 I C 2.603 178.649 176.117 -0.118 0.000 1.085 10 I CA 1.032 62.259 61.300 -0.122 0.000 1.347 10 I CB -0.153 37.785 38.000 -0.104 0.000 1.044 10 I HN 0.109 nan 8.210 nan 0.000 0.408 11 R N 0.369 120.781 120.500 -0.147 0.000 2.092 11 R HA -0.170 4.170 4.340 0.000 0.000 0.231 11 R C 2.264 178.455 176.300 -0.182 0.000 1.119 11 R CA 1.136 57.155 56.100 -0.134 0.000 0.970 11 R CB 0.053 30.286 30.300 -0.112 0.000 0.864 11 R HN 0.298 nan 8.270 nan 0.000 0.440 12 Q N -0.636 118.979 119.800 -0.307 0.000 2.297 12 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 12 Q C 1.500 177.393 176.000 -0.179 0.000 0.962 12 Q CA 1.833 57.447 55.803 -0.315 0.000 0.879 12 Q CB 0.465 28.871 28.738 -0.552 0.000 0.947 12 Q HN 0.529 nan 8.270 nan 0.000 0.462 13 T N -3.795 110.675 114.554 -0.140 0.000 3.043 13 T HA 0.122 4.472 4.350 0.000 0.000 0.272 13 T C 0.527 175.204 174.700 -0.038 0.000 0.990 13 T CA 0.080 62.133 62.100 -0.078 0.000 0.897 13 T CB -0.020 68.807 68.868 -0.069 0.000 1.111 13 T HN 0.110 nan 8.240 nan 0.000 0.529 14 S N 2.747 118.426 115.700 -0.034 0.000 2.596 14 S HA 0.181 4.651 4.470 0.000 0.000 0.298 14 S C 0.113 174.726 174.600 0.021 0.000 1.255 14 S CA -0.551 57.655 58.200 0.009 0.000 1.083 14 S CB 0.073 63.278 63.200 0.008 0.000 0.837 14 S HN 0.282 nan 8.310 nan 0.000 0.499 15 R N 4.058 124.586 120.500 0.045 0.000 2.575 15 R HA 0.266 4.606 4.340 0.000 0.000 0.281 15 R C -2.014 174.350 176.300 0.107 0.000 1.272 15 R CA -2.297 53.832 56.100 0.049 0.000 1.417 15 R CB 0.646 30.960 30.300 0.024 0.000 1.121 15 R HN 0.548 nan 8.270 nan 0.000 0.583 16 P HA -0.145 nan 4.420 nan 0.000 0.220 16 P C 0.515 177.971 177.300 0.260 0.000 1.148 16 P CA 1.169 64.376 63.100 0.177 0.000 0.803 16 P CB 0.316 32.067 31.700 0.084 0.000 0.782 17 D N -0.778 119.734 120.400 0.187 0.000 2.355 17 D HA -0.011 4.629 4.640 0.000 0.000 0.218 17 D C 0.382 176.810 176.300 0.214 0.000 1.004 17 D CA 0.224 54.344 54.000 0.199 0.000 0.880 17 D CB -0.462 40.402 40.800 0.107 0.000 0.911 17 D HN 0.031 nan 8.370 nan 0.000 0.528 18 V N 2.279 122.272 119.914 0.132 0.000 2.347 18 V HA 0.209 4.329 4.120 0.000 0.000 0.280 18 V C 0.508 176.353 176.094 -0.414 0.000 1.021 18 V CA -1.125 61.143 62.300 -0.054 0.000 0.847 18 V CB 1.700 33.492 31.823 -0.051 0.000 0.990 18 V HN 0.129 nan 8.190 nan 0.000 0.444 19 I N 8.171 128.365 120.570 -0.627 0.000 2.598 19 I HA 0.205 4.375 4.170 0.000 0.000 0.284 19 I C -1.455 174.143 176.117 -0.866 0.000 1.140 19 I CA -1.470 59.028 61.300 -1.337 0.000 1.420 19 I CB 1.524 38.964 38.000 -0.933 0.000 1.387 19 I HN 0.488 nan 8.210 nan 0.000 0.553 20 P HA 0.067 nan 4.420 nan 0.000 0.225 20 P C -0.185 176.936 177.300 -0.298 0.000 1.768 20 P CA -0.183 62.676 63.100 -0.402 0.000 0.943 20 P CB -0.534 31.036 31.700 -0.216 0.000 1.936 21 T N 2.135 116.506 114.554 -0.305 0.000 2.867 21 T HA 0.092 4.442 4.350 0.000 0.000 0.297 21 T C 0.358 174.989 174.700 -0.116 0.000 0.989 21 T CA 0.404 62.388 62.100 -0.194 0.000 1.159 21 T CB 0.063 68.821 68.868 -0.183 0.000 0.928 21 T HN 0.365 nan 8.240 nan 0.000 0.538 22 Q N 3.160 122.913 119.800 -0.078 0.000 2.330 22 Q HA 0.650 4.990 4.340 0.000 0.000 0.269 22 Q C -0.102 175.877 176.000 -0.034 0.000 1.022 22 Q CA -1.157 54.617 55.803 -0.048 0.000 0.796 22 Q CB 1.354 30.073 28.738 -0.033 0.000 1.271 22 Q HN 0.546 nan 8.270 nan 0.000 0.450 23 R N 1.632 122.115 120.500 -0.028 0.000 3.422 23 R HA -0.244 4.096 4.340 0.000 0.000 0.267 23 R C -0.824 175.466 176.300 -0.017 0.000 1.074 23 R CA 0.942 57.031 56.100 -0.019 0.000 0.718 23 R CB -1.653 28.639 30.300 -0.013 0.000 1.157 23 R HN 1.020 nan 8.270 nan 0.000 0.440 24 D N -2.062 118.325 120.400 -0.022 0.000 3.077 24 D HA -0.217 4.423 4.640 0.000 0.000 0.217 24 D C -0.221 176.072 176.300 -0.012 0.000 1.162 24 D CA 1.684 55.675 54.000 -0.016 0.000 0.943 24 D CB -0.351 40.445 40.800 -0.007 0.000 1.122 24 D HN 0.555 nan 8.370 nan 0.000 0.413 25 R N 0.533 121.022 120.500 -0.018 0.000 2.500 25 R HA 0.424 4.764 4.340 0.000 0.000 0.277 25 R C -2.086 174.200 176.300 -0.023 0.000 1.026 25 R CA -1.286 54.806 56.100 -0.012 0.000 1.058 25 R CB 0.842 31.137 30.300 -0.009 0.000 1.078 25 R HN -0.055 nan 8.270 nan 0.000 0.509 26 P HA 0.000 nan 4.420 nan 0.000 0.271 26 P C -0.468 176.820 177.300 -0.021 0.000 1.218 26 P CA -0.179 62.910 63.100 -0.019 0.000 0.780 26 P CB 0.565 32.274 31.700 0.014 0.000 0.901 27 V N 2.326 122.209 119.914 -0.053 0.000 2.446 27 V HA 0.155 4.275 4.120 0.000 0.000 0.276 27 V C 1.093 177.232 176.094 0.075 0.000 1.030 27 V CA -0.086 62.207 62.300 -0.010 0.000 1.033 27 V CB -0.245 31.519 31.823 -0.099 0.000 0.993 27 V HN 0.680 nan 8.190 nan 0.000 0.477 28 A N 6.353 129.237 122.820 0.106 0.000 2.395 28 A HA 0.541 4.861 4.320 0.000 0.000 0.286 28 A C -0.231 177.471 177.584 0.197 0.000 1.193 28 A CA -0.184 51.928 52.037 0.125 0.000 0.852 28 A CB 0.060 19.120 19.000 0.099 0.000 1.118 28 A HN 0.654 nan 8.150 nan 0.000 0.524 29 V N 3.117 123.143 119.914 0.188 0.000 2.459 29 V HA 0.409 4.529 4.120 0.000 0.000 0.295 29 V C 0.296 176.506 176.094 0.192 0.000 1.029 29 V CA -0.368 62.075 62.300 0.239 0.000 0.874 29 V CB 1.795 33.732 31.823 0.190 0.000 0.985 29 V HN 0.851 nan 8.190 nan 0.000 0.438 30 S N 3.650 119.478 115.700 0.213 0.000 2.451 30 S HA 0.755 5.225 4.470 0.000 0.000 0.301 30 S C -0.416 174.281 174.600 0.162 0.000 1.116 30 S CA -0.570 57.724 58.200 0.157 0.000 1.093 30 S CB 1.637 64.917 63.200 0.133 0.000 1.017 30 S HN 0.516 nan 8.310 nan 0.000 0.482 31 V N 1.749 121.737 119.914 0.123 0.000 2.735 31 V HA 0.878 4.998 4.120 0.000 0.000 0.310 31 V C -0.224 175.914 176.094 0.073 0.000 1.061 31 V CA -0.703 61.663 62.300 0.109 0.000 0.913 31 V CB 1.846 33.729 31.823 0.099 0.000 1.005 31 V HN 0.791 nan 8.190 nan 0.000 0.428 32 S N 3.683 119.421 115.700 0.063 0.000 2.566 32 S HA 0.702 5.172 4.470 0.000 0.000 0.273 32 S C -1.463 173.134 174.600 -0.006 0.000 1.157 32 S CA -0.579 57.640 58.200 0.031 0.000 0.938 32 S CB 1.178 64.413 63.200 0.059 0.000 1.087 32 S HN 0.663 nan 8.310 nan 0.000 0.474 33 L N 4.756 125.904 121.223 -0.126 0.000 2.272 33 L HA 0.587 4.927 4.340 0.000 0.000 0.289 33 L C -0.206 176.443 176.870 -0.368 0.000 1.032 33 L CA -0.858 53.783 54.840 -0.331 0.000 0.810 33 L CB 1.351 42.941 42.059 -0.782 0.000 1.205 33 L HN 0.489 nan 8.230 nan 0.000 0.422 34 K N 4.426 124.710 120.400 -0.193 0.000 2.316 34 K HA 0.399 4.719 4.320 0.000 0.000 0.267 34 K C -0.772 175.690 176.600 -0.230 0.000 1.025 34 K CA -0.435 55.789 56.287 -0.104 0.000 0.896 34 K CB 1.105 33.684 32.500 0.132 0.000 1.124 34 K HN 0.220 nan 8.250 nan 0.000 0.451 35 F N 3.059 123.025 119.950 0.028 0.000 2.467 35 F HA 0.061 4.588 4.527 0.000 0.000 0.362 35 F C 1.709 177.589 175.800 0.133 0.000 1.090 35 F CA -0.353 57.706 58.000 0.099 0.000 1.202 35 F CB 0.424 39.453 39.000 0.049 0.000 1.113 35 F HN 0.348 nan 8.300 nan 0.000 0.541 36 I N 1.140 121.812 120.570 0.170 0.000 3.172 36 I HA 0.096 4.266 4.170 0.000 0.000 0.278 36 I C 0.510 176.498 176.117 -0.214 0.000 1.174 36 I CA 0.740 61.993 61.300 -0.078 0.000 1.445 36 I CB -0.583 37.269 38.000 -0.247 0.000 1.175 36 I HN 0.486 nan 8.210 nan 0.000 0.447 37 N N 0.134 118.837 118.700 0.006 0.000 2.504 37 N HA 0.435 5.175 4.740 0.000 0.000 0.268 37 N C -1.517 174.104 175.510 0.186 0.000 1.184 37 N CA -0.347 52.631 53.050 -0.119 0.000 0.875 37 N CB 2.905 41.328 38.487 -0.107 0.000 1.630 37 N HN -0.151 nan 8.380 nan 0.000 0.486 38 I N 3.140 123.827 120.570 0.195 0.000 2.382 38 I HA 0.299 4.469 4.170 0.000 0.000 0.286 38 I C 1.155 177.329 176.117 0.095 0.000 1.002 38 I CA -0.332 60.958 61.300 -0.016 0.000 1.135 38 I CB 1.679 39.419 38.000 -0.432 0.000 1.288 38 I HN 0.440 nan 8.210 nan 0.000 0.448 39 L N 4.324 125.596 121.223 0.081 0.000 2.357 39 L HA 0.349 4.689 4.340 0.000 0.000 0.211 39 L C 0.696 177.693 176.870 0.211 0.000 1.075 39 L CA 0.541 55.480 54.840 0.164 0.000 0.830 39 L CB 0.237 42.358 42.059 0.103 0.000 0.996 39 L HN 0.588 nan 8.230 nan 0.000 0.467 40 E N -0.219 120.057 120.200 0.127 0.000 2.352 40 E HA 0.501 4.851 4.350 0.000 0.000 0.280 40 E C -1.827 174.822 176.600 0.082 0.000 0.930 40 E CA -0.377 56.119 56.400 0.159 0.000 0.765 40 E CB 3.036 32.806 29.700 0.116 0.000 1.219 40 E HN -0.257 nan 8.360 nan 0.000 0.434 41 V N 3.533 123.548 119.914 0.169 0.000 2.841 41 V HA 0.483 4.603 4.120 0.000 0.000 0.310 41 V C -0.984 175.207 176.094 0.161 0.000 1.090 41 V CA -0.849 61.535 62.300 0.141 0.000 0.930 41 V CB 2.211 34.143 31.823 0.181 0.000 1.014 41 V HN 0.645 nan 8.190 nan 0.000 0.425 42 N N 2.723 121.496 118.700 0.122 0.000 2.540 42 N HA 0.269 5.009 4.740 0.000 0.000 0.275 42 N C 0.419 175.979 175.510 0.084 0.000 1.053 42 N CA -0.287 52.822 53.050 0.099 0.000 0.876 42 N CB 2.203 40.737 38.487 0.078 0.000 1.284 42 N HN 0.826 nan 8.380 nan 0.000 0.518 43 E N 3.265 123.512 120.200 0.078 0.000 2.274 43 E HA -0.025 4.325 4.350 0.000 0.000 0.194 43 E C 1.354 177.980 176.600 0.043 0.000 0.996 43 E CA 0.544 56.978 56.400 0.057 0.000 0.840 43 E CB 0.376 30.104 29.700 0.047 0.000 0.772 43 E HN 0.569 nan 8.360 nan 0.000 0.491 44 I N 0.842 121.439 120.570 0.044 0.000 2.193 44 I HA -0.187 3.983 4.170 0.000 0.000 0.240 44 I C 2.659 178.798 176.117 0.037 0.000 1.084 44 I CA 1.685 63.007 61.300 0.036 0.000 1.365 44 I CB -1.651 36.369 38.000 0.034 0.000 1.064 44 I HN 0.199 nan 8.210 nan 0.000 0.410 45 T N -2.296 112.284 114.554 0.044 0.000 3.100 45 T HA 0.040 4.390 4.350 0.000 0.000 0.253 45 T C 0.787 175.517 174.700 0.050 0.000 1.118 45 T CA -0.025 62.101 62.100 0.043 0.000 1.058 45 T CB -0.337 68.557 68.868 0.042 0.000 0.953 45 T HN 0.252 nan 8.240 nan 0.000 0.515 46 N N 2.066 120.800 118.700 0.056 0.000 2.727 46 N HA -0.124 4.616 4.740 0.000 0.000 0.251 46 N C -0.980 174.578 175.510 0.080 0.000 1.040 46 N CA 0.812 53.901 53.050 0.065 0.000 0.712 46 N CB -1.167 37.353 38.487 0.055 0.000 0.912 46 N HN 0.765 nan 8.380 nan 0.000 0.545 47 E N -0.700 119.551 120.200 0.085 0.000 2.288 47 E HA 0.687 5.037 4.350 0.000 0.000 0.268 47 E C -0.287 176.374 176.600 0.100 0.000 0.885 47 E CA -1.028 55.428 56.400 0.093 0.000 0.767 47 E CB 2.467 32.209 29.700 0.070 0.000 1.220 47 E HN 0.130 nan 8.360 nan 0.000 0.427 48 V N -0.991 118.995 119.914 0.120 0.000 2.925 48 V HA 0.604 4.725 4.120 0.000 0.000 0.311 48 V C -1.234 174.938 176.094 0.131 0.000 1.104 48 V CA -0.888 61.464 62.300 0.087 0.000 0.954 48 V CB 2.158 33.994 31.823 0.022 0.000 1.022 48 V HN 0.605 nan 8.190 nan 0.000 0.427 49 D N 2.166 122.613 120.400 0.078 0.000 2.344 49 D HA 0.730 5.370 4.640 0.000 0.000 0.239 49 D C -0.960 175.414 176.300 0.124 0.000 1.064 49 D CA -0.033 54.029 54.000 0.104 0.000 0.829 49 D CB 1.883 42.723 40.800 0.067 0.000 1.129 49 D HN 0.631 nan 8.370 nan 0.000 0.506 50 V N 3.038 123.106 119.914 0.256 0.000 2.925 50 V HA 0.491 4.611 4.120 0.000 0.000 0.311 50 V C -0.339 175.970 176.094 0.358 0.000 1.104 50 V CA -0.881 61.614 62.300 0.324 0.000 0.954 50 V CB 2.381 34.478 31.823 0.457 0.000 1.022 50 V HN 0.352 nan 8.190 nan 0.000 0.427 51 V N 4.499 124.589 119.914 0.294 0.000 2.448 51 V HA 0.692 4.812 4.120 0.000 0.000 0.295 51 V C -0.790 175.445 176.094 0.235 0.000 1.025 51 V CA -0.466 61.917 62.300 0.138 0.000 0.859 51 V CB 1.159 33.016 31.823 0.057 0.000 0.988 51 V HN 0.788 nan 8.190 nan 0.000 0.431 52 F N 1.730 121.720 119.950 0.065 0.000 2.601 52 F HA 0.784 5.311 4.527 0.000 0.000 0.309 52 F C -1.420 174.437 175.800 0.096 0.000 1.089 52 F CA -1.522 56.431 58.000 -0.079 0.000 0.940 52 F CB 1.199 40.014 39.000 -0.308 0.000 1.273 52 F HN 0.315 nan 8.300 nan 0.000 0.450 53 W N 2.604 123.936 121.300 0.053 0.000 2.335 53 W HA 0.397 5.057 4.660 0.000 0.000 0.306 53 W C -0.084 176.473 176.519 0.063 0.000 1.216 53 W CA -0.880 56.455 57.345 -0.018 0.000 1.237 53 W CB 0.934 30.372 29.460 -0.037 0.000 1.243 53 W HN 0.708 nan 8.180 nan 0.000 0.493 54 Q N 3.010 122.959 119.800 0.248 0.000 2.571 54 Q HA 0.078 4.418 4.340 0.000 0.000 0.222 54 Q C 0.121 176.176 176.000 0.091 0.000 1.167 54 Q CA -0.240 55.687 55.803 0.207 0.000 0.966 54 Q CB 0.458 29.337 28.738 0.235 0.000 1.274 54 Q HN 0.460 nan 8.270 nan 0.000 0.552 55 Q N 2.478 122.349 119.800 0.117 0.000 2.263 55 Q HA 0.085 4.425 4.340 0.000 0.000 0.270 55 Q C -1.123 174.951 176.000 0.124 0.000 1.104 55 Q CA 0.540 56.402 55.803 0.099 0.000 0.909 55 Q CB 0.553 29.364 28.738 0.122 0.000 1.214 55 Q HN 0.442 nan 8.270 nan 0.000 0.400 56 T N 3.286 117.935 114.554 0.158 0.000 2.848 56 T HA 0.440 4.790 4.350 0.000 0.000 0.285 56 T C -0.754 174.165 174.700 0.365 0.000 0.995 56 T CA -0.555 61.722 62.100 0.295 0.000 0.970 56 T CB 1.875 70.975 68.868 0.386 0.000 0.976 56 T HN 0.410 nan 8.240 nan 0.000 0.441 57 T N 3.382 118.173 114.554 0.394 0.000 2.916 57 T HA 0.739 5.089 4.350 0.000 0.000 0.298 57 T C -1.695 173.276 174.700 0.450 0.000 1.031 57 T CA -0.719 61.524 62.100 0.239 0.000 0.993 57 T CB 0.887 69.831 68.868 0.126 0.000 1.045 57 T HN 0.769 nan 8.240 nan 0.000 0.454 58 W N 1.583 122.951 121.300 0.114 0.000 2.982 58 W HA 0.721 5.382 4.660 0.000 0.000 0.344 58 W C -1.420 175.164 176.519 0.109 0.000 1.215 58 W CA -0.977 56.445 57.345 0.130 0.000 1.182 58 W CB 0.452 30.038 29.460 0.211 0.000 1.437 58 W HN 0.597 nan 8.180 nan 0.000 0.570 59 S N 1.358 117.208 115.700 0.250 0.000 2.472 59 S HA 0.511 4.981 4.470 0.000 0.000 0.303 59 S C -1.602 173.128 174.600 0.217 0.000 1.099 59 S CA -0.375 57.882 58.200 0.094 0.000 1.077 59 S CB 1.362 64.600 63.200 0.064 0.000 1.031 59 S HN 0.566 nan 8.310 nan 0.000 0.487 60 D N 2.655 123.127 120.400 0.120 0.000 2.358 60 D HA 0.353 4.993 4.640 0.000 0.000 0.253 60 D C 0.862 177.201 176.300 0.065 0.000 1.288 60 D CA -0.523 53.566 54.000 0.149 0.000 0.950 60 D CB 0.850 41.816 40.800 0.276 0.000 1.197 60 D HN 0.472 nan 8.370 nan 0.000 0.550 61 R N 0.781 121.301 120.500 0.033 0.000 2.148 61 R HA -0.055 4.285 4.340 0.000 0.000 0.227 61 R C 1.799 178.115 176.300 0.025 0.000 1.103 61 R CA 1.219 57.327 56.100 0.012 0.000 0.983 61 R CB -1.066 29.233 30.300 -0.001 0.000 0.874 61 R HN 0.537 nan 8.270 nan 0.000 0.451 62 T N -1.273 113.300 114.554 0.032 0.000 3.025 62 T HA -0.030 4.321 4.350 0.000 0.000 0.270 62 T C 1.842 176.579 174.700 0.061 0.000 1.126 62 T CA 0.806 62.927 62.100 0.035 0.000 1.105 62 T CB -0.222 68.660 68.868 0.024 0.000 0.884 62 T HN 0.170 nan 8.240 nan 0.000 0.522 63 L N 0.337 121.612 121.223 0.088 0.000 2.509 63 L HA 0.418 4.758 4.340 0.000 0.000 0.222 63 L C 1.784 178.794 176.870 0.234 0.000 1.123 63 L CA -0.230 54.696 54.840 0.144 0.000 0.856 63 L CB -0.599 41.553 42.059 0.154 0.000 0.985 63 L HN 0.285 nan 8.230 nan 0.000 0.456 64 A N 0.769 123.662 122.820 0.120 0.000 2.483 64 A HA 0.244 4.564 4.320 0.000 0.000 0.238 64 A C -0.807 176.889 177.584 0.187 0.000 1.070 64 A CA 0.002 52.066 52.037 0.045 0.000 0.770 64 A CB -0.167 18.804 19.000 -0.048 0.000 1.008 64 A HN 0.413 nan 8.150 nan 0.000 0.497 65 W N 1.584 122.862 121.300 -0.037 0.000 3.083 65 W HA 0.559 5.219 4.660 0.000 0.000 0.333 65 W C -0.744 175.814 176.519 0.066 0.000 1.217 65 W CA -1.142 56.182 57.345 -0.035 0.000 1.170 65 W CB 0.948 30.306 29.460 -0.171 0.000 1.437 65 W HN 0.538 nan 8.180 nan 0.000 0.557 66 N N 1.628 120.533 118.700 0.341 0.000 2.431 66 N HA 0.102 4.842 4.740 0.000 0.000 0.265 66 N C 0.142 175.877 175.510 0.375 0.000 1.184 66 N CA 0.621 53.825 53.050 0.257 0.000 0.943 66 N CB 1.193 39.858 38.487 0.297 0.000 1.080 66 N HN 0.591 nan 8.380 nan 0.000 0.477 67 S N 1.127 116.898 115.700 0.118 0.000 2.624 67 S HA 0.048 4.518 4.470 0.000 0.000 0.246 67 S C 1.346 175.986 174.600 0.066 0.000 1.072 67 S CA -0.078 58.234 58.200 0.186 0.000 1.045 67 S CB -0.457 62.772 63.200 0.048 0.000 0.851 67 S HN 0.461 nan 8.310 nan 0.000 0.480 68 S N 1.208 116.918 115.700 0.016 0.000 2.382 68 S HA -0.113 4.357 4.470 0.000 0.000 0.228 68 S C 0.965 175.326 174.600 -0.398 0.000 1.027 68 S CA 0.782 58.881 58.200 -0.168 0.000 0.991 68 S CB -0.704 62.413 63.200 -0.138 0.000 0.823 68 S HN 0.777 nan 8.310 nan 0.000 0.469 69 H N 0.439 119.539 119.070 0.051 0.000 2.637 69 H HA 0.557 5.113 4.556 0.000 0.000 0.245 69 H C -0.628 174.742 175.328 0.069 0.000 1.190 69 H CA -0.236 55.833 56.048 0.035 0.000 0.934 69 H CB 0.495 30.252 29.762 -0.008 0.000 1.950 69 H HN 0.290 nan 8.280 nan 0.000 0.614 70 S N 1.141 116.964 115.700 0.204 0.000 2.599 70 S HA 0.417 4.887 4.470 0.000 0.000 0.287 70 S C -2.599 172.163 174.600 0.270 0.000 1.105 70 S CA -1.300 57.064 58.200 0.273 0.000 0.899 70 S CB 2.658 66.138 63.200 0.467 0.000 1.100 70 S HN 0.019 nan 8.310 nan 0.000 0.482 71 P HA 0.060 nan 4.420 nan 0.000 0.265 71 P C -0.007 177.541 177.300 0.412 0.000 1.187 71 P CA 0.242 63.489 63.100 0.244 0.000 0.766 71 P CB 0.320 32.129 31.700 0.182 0.000 0.820 72 D N 1.501 122.068 120.400 0.278 0.000 2.398 72 D HA 0.004 4.645 4.640 0.000 0.000 0.210 72 D C -0.082 176.347 176.300 0.214 0.000 1.094 72 D CA 0.403 54.519 54.000 0.193 0.000 0.839 72 D CB 0.517 41.320 40.800 0.006 0.000 0.963 72 D HN 0.408 nan 8.370 nan 0.000 0.506 73 Q N 0.088 120.081 119.800 0.322 0.000 2.379 73 Q HA 0.527 4.867 4.340 0.000 0.000 0.278 73 Q C -1.147 175.003 176.000 0.249 0.000 1.068 73 Q CA -1.037 54.934 55.803 0.279 0.000 0.816 73 Q CB 3.357 32.165 28.738 0.117 0.000 1.387 73 Q HN 0.096 nan 8.270 nan 0.000 0.413 74 V N -1.915 118.125 119.914 0.210 0.000 3.078 74 V HA 0.726 4.846 4.120 0.000 0.000 0.311 74 V C -0.598 175.523 176.094 0.044 0.000 1.138 74 V CA -0.839 61.504 62.300 0.071 0.000 1.007 74 V CB 2.137 33.935 31.823 -0.041 0.000 1.045 74 V HN 0.682 nan 8.190 nan 0.000 0.432 75 S N 1.264 116.971 115.700 0.012 0.000 2.499 75 S HA 0.799 5.269 4.470 0.000 0.000 0.279 75 S C -0.399 174.196 174.600 -0.009 0.000 1.219 75 S CA -0.503 57.700 58.200 0.004 0.000 1.062 75 S CB 1.316 64.515 63.200 -0.002 0.000 0.978 75 S HN 0.843 nan 8.310 nan 0.000 0.489 76 V N 4.767 124.677 119.914 -0.007 0.000 2.638 76 V HA 0.401 4.521 4.120 0.000 0.000 0.306 76 V C -2.552 173.526 176.094 -0.026 0.000 1.052 76 V CA -2.364 59.925 62.300 -0.019 0.000 0.885 76 V CB 1.774 33.589 31.823 -0.012 0.000 0.999 76 V HN 0.595 nan 8.190 nan 0.000 0.424 77 P HA 0.152 nan 4.420 nan 0.000 0.265 77 P C 1.168 178.425 177.300 -0.073 0.000 1.193 77 P CA 0.023 63.096 63.100 -0.045 0.000 0.765 77 P CB 0.444 32.123 31.700 -0.035 0.000 0.823 78 I N 1.020 121.509 120.570 -0.135 0.000 2.567 78 I HA -0.214 3.957 4.170 0.000 0.000 0.257 78 I C 1.652 177.695 176.117 -0.123 0.000 1.184 78 I CA 1.751 62.931 61.300 -0.200 0.000 1.451 78 I CB -0.821 36.907 38.000 -0.454 0.000 1.089 78 I HN 0.237 nan 8.210 nan 0.000 0.441 79 S N 0.427 116.075 115.700 -0.086 0.000 2.442 79 S HA -0.076 4.394 4.470 0.000 0.000 0.236 79 S C 1.797 176.378 174.600 -0.031 0.000 1.007 79 S CA 1.231 59.398 58.200 -0.056 0.000 0.965 79 S CB -0.663 62.511 63.200 -0.044 0.000 0.773 79 S HN 0.537 nan 8.310 nan 0.000 0.504 80 S N 0.870 116.554 115.700 -0.027 0.000 2.593 80 S HA 0.443 4.913 4.470 0.000 0.000 0.217 80 S C 0.180 174.797 174.600 0.028 0.000 0.966 80 S CA -0.186 58.009 58.200 -0.008 0.000 0.914 80 S CB -0.244 62.943 63.200 -0.021 0.000 0.776 80 S HN 0.440 nan 8.310 nan 0.000 0.523 81 L N 0.009 121.258 121.223 0.043 0.000 2.370 81 L HA 0.507 4.847 4.340 0.000 0.000 0.266 81 L C -0.780 176.193 176.870 0.172 0.000 1.002 81 L CA -0.977 53.942 54.840 0.132 0.000 0.818 81 L CB 1.502 43.650 42.059 0.148 0.000 1.325 81 L HN 0.321 nan 8.230 nan 0.000 0.418 82 W N 3.155 124.505 121.300 0.084 0.000 2.216 82 W HA 0.464 5.124 4.660 0.000 0.000 0.326 82 W C -1.063 175.467 176.519 0.019 0.000 1.319 82 W CA 0.078 57.440 57.345 0.028 0.000 1.213 82 W CB 0.733 30.198 29.460 0.009 0.000 1.171 82 W HN 0.090 nan 8.180 nan 0.000 0.557 83 V N 8.569 127.882 119.914 -1.002 0.000 2.735 83 V HA 0.377 4.497 4.120 0.000 0.000 0.310 83 V C -1.842 173.069 176.094 -1.972 0.000 1.061 83 V CA -2.220 59.328 62.300 -1.254 0.000 0.913 83 V CB 1.964 33.441 31.823 -0.576 0.000 1.005 83 V HN 0.457 nan 8.190 nan 0.000 0.428 84 P HA 0.124 nan 4.420 nan 0.000 0.268 84 P C -0.509 176.474 177.300 -0.528 0.000 1.204 84 P CA -0.109 62.291 63.100 -1.167 0.000 0.768 84 P CB 0.335 31.625 31.700 -0.684 0.000 0.842 85 D N 3.682 123.953 120.400 -0.214 0.000 2.934 85 D HA 0.031 4.672 4.640 0.000 0.000 0.237 85 D C 0.018 176.357 176.300 0.065 0.000 1.158 85 D CA -0.056 53.920 54.000 -0.041 0.000 0.971 85 D CB -0.660 40.203 40.800 0.104 0.000 1.123 85 D HN 0.267 nan 8.370 nan 0.000 0.467 86 L N 0.464 121.701 121.223 0.023 0.000 2.453 86 L HA 0.388 4.728 4.340 0.000 0.000 0.272 86 L C 0.650 177.586 176.870 0.110 0.000 1.182 86 L CA -0.218 54.688 54.840 0.110 0.000 0.858 86 L CB 0.665 42.782 42.059 0.098 0.000 1.120 86 L HN 0.278 nan 8.230 nan 0.000 0.474 87 A N 2.637 125.568 122.820 0.185 0.000 2.475 87 A HA 0.803 5.123 4.320 0.000 0.000 0.301 87 A C -0.596 177.131 177.584 0.240 0.000 1.059 87 A CA -0.571 51.525 52.037 0.098 0.000 0.710 87 A CB 1.654 20.583 19.000 -0.118 0.000 1.288 87 A HN 0.738 nan 8.150 nan 0.000 0.408 88 A N 0.840 123.787 122.820 0.213 0.000 2.302 88 A HA 0.540 4.860 4.320 0.000 0.000 0.295 88 A C 0.052 177.835 177.584 0.330 0.000 1.235 88 A CA -0.311 51.932 52.037 0.344 0.000 0.876 88 A CB -0.369 18.914 19.000 0.472 0.000 1.133 88 A HN 0.826 nan 8.150 nan 0.000 0.533 89 Y N 1.984 122.417 120.300 0.221 0.000 2.333 89 Y HA -0.160 4.391 4.550 0.000 0.000 0.290 89 Y C 1.907 177.921 175.900 0.190 0.000 1.144 89 Y CA 2.016 60.256 58.100 0.233 0.000 1.228 89 Y CB 0.021 38.624 38.460 0.238 0.000 0.985 89 Y HN 0.827 nan 8.280 nan 0.000 0.542 90 N N -0.310 118.607 118.700 0.362 0.000 2.238 90 N HA 0.237 4.977 4.740 0.000 0.000 0.222 90 N C 0.003 175.684 175.510 0.285 0.000 1.133 90 N CA 0.284 53.506 53.050 0.288 0.000 0.854 90 N CB -0.207 38.438 38.487 0.263 0.000 1.041 90 N HN 0.030 nan 8.380 nan 0.000 0.510 91 A N 1.248 124.193 122.820 0.208 0.000 2.462 91 A HA 0.406 4.726 4.320 0.000 0.000 0.243 91 A C 1.121 178.644 177.584 -0.102 0.000 1.076 91 A CA -0.528 51.454 52.037 -0.092 0.000 0.773 91 A CB -0.105 18.780 19.000 -0.191 0.000 1.010 91 A HN 0.506 nan 8.150 nan 0.000 0.493 92 I N 0.092 120.564 120.570 -0.164 0.000 4.009 92 I HA 0.302 4.472 4.170 0.000 0.000 0.331 92 I C 0.316 176.358 176.117 -0.125 0.000 1.462 92 I CA 0.179 61.420 61.300 -0.098 0.000 1.117 92 I CB -0.100 37.875 38.000 -0.042 0.000 1.091 92 I HN 0.440 nan 8.210 nan 0.000 0.410 93 S N 0.729 116.318 115.700 -0.186 0.000 2.588 93 S HA 0.527 4.997 4.470 0.000 0.000 0.275 93 S C -0.545 173.955 174.600 -0.168 0.000 1.130 93 S CA -0.965 57.142 58.200 -0.154 0.000 0.855 93 S CB 1.783 64.899 63.200 -0.140 0.000 1.116 93 S HN 0.333 nan 8.310 nan 0.000 0.472 94 K N 0.306 120.626 120.400 -0.132 0.000 2.355 94 K HA 0.354 4.674 4.320 0.000 0.000 0.270 94 K C -2.812 173.719 176.600 -0.115 0.000 1.003 94 K CA -1.322 54.889 56.287 -0.125 0.000 0.957 94 K CB -0.906 31.530 32.500 -0.107 0.000 0.939 94 K HN 0.301 nan 8.250 nan 0.000 0.482 95 P HA 0.034 nan 4.420 nan 0.000 0.276 95 P C -1.040 176.211 177.300 -0.081 0.000 1.253 95 P CA -0.041 63.013 63.100 -0.076 0.000 0.766 95 P CB 0.572 32.255 31.700 -0.030 0.000 0.845 96 E N 3.245 123.389 120.200 -0.093 0.000 2.052 96 E HA 0.194 4.544 4.350 0.000 0.000 0.283 96 E C -0.662 175.882 176.600 -0.093 0.000 1.071 96 E CA -0.626 55.726 56.400 -0.080 0.000 0.851 96 E CB 0.410 30.067 29.700 -0.072 0.000 1.066 96 E HN 0.154 nan 8.360 nan 0.000 0.396 97 V N 7.041 126.913 119.914 -0.070 0.000 2.470 97 V HA -0.001 4.119 4.120 0.000 0.000 0.276 97 V C 1.238 177.297 176.094 -0.058 0.000 1.040 97 V CA 0.153 62.412 62.300 -0.068 0.000 1.008 97 V CB 0.842 32.651 31.823 -0.022 0.000 0.990 97 V HN 0.785 nan 8.190 nan 0.000 0.477 98 L N 3.771 124.952 121.223 -0.069 0.000 2.529 98 L HA 0.130 4.470 4.340 0.000 0.000 0.223 98 L C 1.124 177.966 176.870 -0.047 0.000 1.113 98 L CA 0.358 55.170 54.840 -0.048 0.000 0.861 98 L CB -0.180 41.859 42.059 -0.034 0.000 1.012 98 L HN 0.827 nan 8.230 nan 0.000 0.461 99 T N -3.208 111.308 114.554 -0.063 0.000 2.950 99 T HA 0.534 4.884 4.350 0.000 0.000 0.288 99 T C -2.599 172.079 174.700 -0.037 0.000 1.035 99 T CA -2.138 59.919 62.100 -0.072 0.000 1.028 99 T CB 1.185 69.970 68.868 -0.138 0.000 1.109 99 T HN -0.270 nan 8.240 nan 0.000 0.514 100 P HA 0.126 nan 4.420 nan 0.000 0.262 100 P C -0.442 176.883 177.300 0.042 0.000 1.182 100 P CA -0.012 63.085 63.100 -0.005 0.000 0.761 100 P CB 0.119 31.808 31.700 -0.018 0.000 0.795 101 Q N 2.444 122.282 119.800 0.064 0.000 3.184 101 Q HA 0.241 4.581 4.340 0.000 0.000 0.288 101 Q C -0.450 175.598 176.000 0.079 0.000 1.412 101 Q CA 0.030 55.914 55.803 0.134 0.000 0.991 101 Q CB -0.316 28.466 28.738 0.073 0.000 1.688 101 Q HN 0.419 nan 8.270 nan 0.000 0.554 102 L N 0.446 121.749 121.223 0.133 0.000 2.365 102 L HA 0.781 5.121 4.340 0.000 0.000 0.273 102 L C -0.355 176.603 176.870 0.146 0.000 1.000 102 L CA -1.011 53.868 54.840 0.065 0.000 0.819 102 L CB 1.742 43.819 42.059 0.030 0.000 1.284 102 L HN 0.250 nan 8.230 nan 0.000 0.418 103 A N 2.384 125.243 122.820 0.064 0.000 2.311 103 A HA 0.810 5.130 4.320 0.000 0.000 0.334 103 A C -0.657 176.946 177.584 0.031 0.000 1.139 103 A CA -0.590 51.508 52.037 0.101 0.000 0.830 103 A CB 1.378 20.389 19.000 0.018 0.000 1.234 103 A HN 0.692 nan 8.150 nan 0.000 0.483 104 R N 0.589 121.095 120.500 0.010 0.000 2.265 104 R HA 0.558 4.898 4.340 0.000 0.000 0.319 104 R C -1.489 174.795 176.300 -0.027 0.000 1.006 104 R CA -0.026 56.072 56.100 -0.004 0.000 0.880 104 R CB 0.933 31.226 30.300 -0.012 0.000 1.077 104 R HN 0.429 nan 8.270 nan 0.000 0.454 105 V N 5.639 125.572 119.914 0.033 0.000 2.448 105 V HA 0.411 4.531 4.120 0.000 0.000 0.295 105 V C -0.331 175.846 176.094 0.138 0.000 1.025 105 V CA -0.874 61.462 62.300 0.060 0.000 0.859 105 V CB 1.812 33.717 31.823 0.136 0.000 0.988 105 V HN 0.518 nan 8.190 nan 0.000 0.431 106 V N 3.771 123.677 119.914 -0.015 0.000 2.743 106 V HA 0.231 4.352 4.120 0.000 0.000 0.301 106 V C 1.560 177.379 176.094 -0.458 0.000 1.057 106 V CA 0.403 62.624 62.300 -0.131 0.000 1.006 106 V CB 1.788 33.525 31.823 -0.143 0.000 1.024 106 V HN 1.058 nan 8.190 nan 0.000 0.473 107 S N 1.450 116.600 115.700 -0.918 0.000 2.440 107 S HA -0.189 4.281 4.470 0.000 0.000 0.238 107 S C 1.191 175.270 174.600 -0.867 0.000 1.010 107 S CA 1.375 58.502 58.200 -1.788 0.000 0.972 107 S CB -0.498 61.665 63.200 -1.728 0.000 0.774 107 S HN 0.972 nan 8.310 nan 0.000 0.501 108 D N 0.318 120.434 120.400 -0.473 0.000 2.349 108 D HA 0.235 4.875 4.640 0.000 0.000 0.224 108 D C 1.411 177.602 176.300 -0.182 0.000 1.029 108 D CA 0.652 54.491 54.000 -0.269 0.000 0.879 108 D CB -0.690 39.998 40.800 -0.185 0.000 0.906 108 D HN 0.638 nan 8.370 nan 0.000 0.528 109 G N -0.294 108.392 108.800 -0.189 0.000 2.176 109 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 109 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 109 G C -0.118 174.715 174.900 -0.112 0.000 0.986 109 G CA -0.230 44.816 45.100 -0.090 0.000 0.643 109 G HN 0.303 nan 8.290 nan 0.000 0.522 110 E N 0.282 120.395 120.200 -0.145 0.000 2.384 110 E HA 0.456 4.806 4.350 0.000 0.000 0.266 110 E C 0.302 176.746 176.600 -0.260 0.000 1.012 110 E CA -0.003 56.289 56.400 -0.179 0.000 0.901 110 E CB 1.842 31.461 29.700 -0.135 0.000 0.967 110 E HN 0.302 nan 8.360 nan 0.000 0.435 111 V N 3.889 123.517 119.914 -0.475 0.000 2.604 111 V HA 0.322 4.442 4.120 0.000 0.000 0.305 111 V C -0.462 175.297 176.094 -0.559 0.000 1.043 111 V CA -0.993 60.926 62.300 -0.635 0.000 0.888 111 V CB 1.789 32.881 31.823 -1.219 0.000 0.995 111 V HN 0.426 nan 8.190 nan 0.000 0.429 112 L N 5.197 126.240 121.223 -0.300 0.000 2.319 112 L HA 0.615 4.955 4.340 0.000 0.000 0.281 112 L C -1.463 175.413 176.870 0.010 0.000 1.005 112 L CA -0.353 54.406 54.840 -0.134 0.000 0.828 112 L CB 1.253 43.273 42.059 -0.065 0.000 1.227 112 L HN 0.656 nan 8.230 nan 0.000 0.415 113 Y N 6.066 126.345 120.300 -0.035 0.000 2.328 113 Y HA 0.617 5.167 4.550 0.000 0.000 0.333 113 Y C -0.860 175.081 175.900 0.070 0.000 0.958 113 Y CA -1.241 56.896 58.100 0.061 0.000 1.167 113 Y CB 1.717 40.318 38.460 0.235 0.000 1.151 113 Y HN 0.732 nan 8.280 nan 0.000 0.470 114 M N 10.441 129.838 119.600 -0.338 0.000 2.389 114 M HA 0.386 4.866 4.480 0.000 0.000 0.206 114 M C -2.863 173.153 176.300 -0.474 0.000 0.976 114 M CA -1.770 53.326 55.300 -0.341 0.000 0.648 114 M CB 0.717 33.200 32.600 -0.196 0.000 1.474 114 M HN 0.356 nan 8.290 nan 0.000 0.398 115 P HA 0.169 nan 4.420 nan 0.000 0.278 115 P C -0.700 176.454 177.300 -0.245 0.000 1.238 115 P CA -0.158 62.679 63.100 -0.437 0.000 0.794 115 P CB 1.449 32.879 31.700 -0.450 0.000 0.955 116 S N 2.018 117.604 115.700 -0.189 0.000 2.513 116 S HA 0.468 4.938 4.470 0.000 0.000 0.276 116 S C -0.162 174.343 174.600 -0.157 0.000 1.254 116 S CA -0.590 57.600 58.200 -0.016 0.000 1.053 116 S CB -0.625 62.616 63.200 0.068 0.000 0.958 116 S HN 0.260 nan 8.310 nan 0.000 0.491 117 I N 4.405 124.758 120.570 -0.361 0.000 2.545 117 I HA 0.470 4.640 4.170 0.000 0.000 0.292 117 I C 0.020 175.799 176.117 -0.563 0.000 1.040 117 I CA -0.754 60.235 61.300 -0.519 0.000 1.068 117 I CB 2.096 39.658 38.000 -0.730 0.000 1.251 117 I HN 0.509 nan 8.210 nan 0.000 0.424 118 R N 5.533 125.865 120.500 -0.280 0.000 2.393 118 R HA 0.591 4.931 4.340 0.000 0.000 0.310 118 R C -1.153 175.092 176.300 -0.091 0.000 0.968 118 R CA -0.338 55.679 56.100 -0.139 0.000 0.867 118 R CB 1.622 31.885 30.300 -0.062 0.000 1.124 118 R HN 0.729 nan 8.270 nan 0.000 0.450 119 Q N 3.189 123.001 119.800 0.020 0.000 2.426 119 Q HA 0.319 4.659 4.340 0.000 0.000 0.278 119 Q C -1.495 174.383 176.000 -0.204 0.000 1.007 119 Q CA -0.871 54.866 55.803 -0.109 0.000 0.850 119 Q CB 1.914 30.600 28.738 -0.087 0.000 1.427 119 Q HN 0.628 nan 8.270 nan 0.000 0.391 120 R N 1.812 122.077 120.500 -0.392 0.000 2.604 120 R HA 0.672 5.012 4.340 0.000 0.000 0.287 120 R C -1.001 174.969 176.300 -0.551 0.000 0.970 120 R CA -0.427 55.517 56.100 -0.260 0.000 0.946 120 R CB 1.140 31.380 30.300 -0.099 0.000 1.127 120 R HN 0.309 nan 8.270 nan 0.000 0.473 121 F N -0.561 119.424 119.950 0.059 0.000 2.588 121 F HA 0.332 4.859 4.527 0.000 0.000 0.314 121 F C 0.323 176.150 175.800 0.045 0.000 1.069 121 F CA -0.984 57.049 58.000 0.055 0.000 0.931 121 F CB 2.296 41.328 39.000 0.053 0.000 1.260 121 F HN 0.355 nan 8.300 nan 0.000 0.465 122 S N 2.075 117.918 115.700 0.238 0.000 2.422 122 S HA 0.788 5.258 4.470 0.000 0.000 0.308 122 S C -0.677 174.016 174.600 0.155 0.000 1.097 122 S CA -0.277 58.015 58.200 0.155 0.000 1.099 122 S CB -0.145 63.125 63.200 0.116 0.000 0.976 122 S HN 0.928 nan 8.310 nan 0.000 0.471 123 c N 2.419 121.091 118.600 0.121 0.000 3.249 123 c HA 0.572 5.143 4.570 0.000 0.000 0.350 123 c C -0.913 173.220 174.090 0.072 0.000 1.431 123 c CA -0.993 55.390 56.329 0.090 0.000 1.209 123 c CB 0.441 42.996 42.510 0.076 0.000 1.546 123 c HN 0.648 nan 8.230 nan 0.000 0.450 124 D N 0.831 121.262 120.400 0.050 0.000 2.359 124 D HA 0.351 4.991 4.640 0.000 0.000 0.250 124 D C 0.906 177.223 176.300 0.030 0.000 1.264 124 D CA 0.165 54.184 54.000 0.031 0.000 0.911 124 D CB 0.930 41.735 40.800 0.010 0.000 1.056 124 D HN 0.458 nan 8.370 nan 0.000 0.499 125 V N 2.637 122.573 119.914 0.037 0.000 3.649 125 V HA -0.038 4.082 4.120 0.000 0.000 0.275 125 V C 1.089 177.160 176.094 -0.038 0.000 1.281 125 V CA 0.366 62.681 62.300 0.026 0.000 1.143 125 V CB -0.781 31.090 31.823 0.080 0.000 0.892 125 V HN 0.615 nan 8.190 nan 0.000 0.441 126 S N 1.157 116.838 115.700 -0.031 0.000 2.558 126 S HA 0.367 4.837 4.470 0.000 0.000 0.288 126 S C 1.365 175.916 174.600 -0.082 0.000 1.318 126 S CA 0.430 58.605 58.200 -0.042 0.000 1.056 126 S CB 0.716 63.900 63.200 -0.026 0.000 0.853 126 S HN 1.302 nan 8.310 nan 0.000 0.505 127 G N 1.172 109.927 108.800 -0.075 0.000 2.179 127 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 127 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 127 G C 0.636 175.450 174.900 -0.144 0.000 0.977 127 G CA 0.239 45.282 45.100 -0.095 0.000 0.641 127 G HN 1.381 nan 8.290 nan 0.000 0.533 128 V N 0.478 120.288 119.914 -0.173 0.000 2.380 128 V HA -0.070 4.050 4.120 0.000 0.000 0.251 128 V C 1.778 177.808 176.094 -0.106 0.000 1.063 128 V CA 2.988 65.144 62.300 -0.241 0.000 1.055 128 V CB -0.024 31.689 31.823 -0.183 0.000 0.657 128 V HN 0.432 nan 8.190 nan 0.000 0.455 129 D N 0.065 120.438 120.400 -0.046 0.000 2.722 129 D HA 0.186 4.827 4.640 0.000 0.000 0.239 129 D C 0.301 176.581 176.300 -0.033 0.000 1.249 129 D CA 0.478 54.466 54.000 -0.020 0.000 0.830 129 D CB -0.202 40.599 40.800 0.003 0.000 1.025 129 D HN 0.725 nan 8.370 nan 0.000 0.486 130 T N -4.473 110.049 114.554 -0.053 0.000 2.907 130 T HA 0.360 4.710 4.350 0.000 0.000 0.290 130 T C 1.130 175.798 174.700 -0.054 0.000 1.066 130 T CA -0.717 61.355 62.100 -0.047 0.000 1.012 130 T CB 1.817 70.654 68.868 -0.050 0.000 1.184 130 T HN -0.134 nan 8.240 nan 0.000 0.522 131 E N 0.332 120.506 120.200 -0.043 0.000 2.110 131 E HA -0.109 4.241 4.350 0.000 0.000 0.193 131 E C 2.004 178.572 176.600 -0.053 0.000 0.988 131 E CA 1.307 57.682 56.400 -0.041 0.000 0.804 131 E CB -0.131 29.550 29.700 -0.032 0.000 0.745 131 E HN 0.641 nan 8.360 nan 0.000 0.458 132 S N -0.334 115.331 115.700 -0.059 0.000 2.423 132 S HA 0.047 4.517 4.470 0.000 0.000 0.231 132 S C 0.887 175.428 174.600 -0.098 0.000 1.014 132 S CA 0.512 58.671 58.200 -0.068 0.000 0.965 132 S CB -0.103 63.060 63.200 -0.062 0.000 0.785 132 S HN 0.584 nan 8.310 nan 0.000 0.495 133 G N 0.906 109.631 108.800 -0.124 0.000 2.796 133 G HA2 0.099 4.059 3.960 0.000 0.000 0.226 133 G HA3 0.099 4.059 3.960 0.000 0.000 0.226 133 G C -0.296 174.449 174.900 -0.258 0.000 1.381 133 G CA -0.681 44.294 45.100 -0.209 0.000 0.867 133 G HN 0.859 nan 8.290 nan 0.000 0.552 134 A N -1.024 121.521 122.820 -0.457 0.000 2.282 134 A HA 0.890 5.210 4.320 0.000 0.000 0.319 134 A C 0.362 177.777 177.584 -0.283 0.000 1.121 134 A CA 0.577 52.373 52.037 -0.402 0.000 0.836 134 A CB 1.389 20.059 19.000 -0.550 0.000 1.146 134 A HN 1.572 nan 8.150 nan 0.000 0.494 135 T N 1.181 115.661 114.554 -0.123 0.000 2.864 135 T HA 0.327 4.677 4.350 0.000 0.000 0.310 135 T C -0.758 173.947 174.700 0.008 0.000 1.040 135 T CA -0.165 61.910 62.100 -0.041 0.000 0.977 135 T CB 0.328 69.167 68.868 -0.048 0.000 0.976 135 T HN 0.752 nan 8.240 nan 0.000 0.459 136 c N 5.695 124.334 118.600 0.064 0.000 2.325 136 c HA 0.653 5.223 4.570 0.000 0.000 0.347 136 c C 0.628 174.681 174.090 -0.061 0.000 1.263 136 c CA -0.846 55.497 56.329 0.024 0.000 1.806 136 c CB -0.787 41.741 42.510 0.029 0.000 2.405 136 c HN 0.970 nan 8.230 nan 0.000 0.537 137 R N 6.488 126.960 120.500 -0.046 0.000 2.338 137 R HA 0.685 5.025 4.340 0.000 0.000 0.317 137 R C -1.357 174.895 176.300 -0.080 0.000 0.968 137 R CA -0.467 55.599 56.100 -0.058 0.000 0.849 137 R CB 0.619 30.902 30.300 -0.027 0.000 1.128 137 R HN 0.807 nan 8.270 nan 0.000 0.448 138 I N 3.978 124.470 120.570 -0.131 0.000 2.378 138 I HA 0.285 4.455 4.170 0.000 0.000 0.291 138 I C -0.226 175.860 176.117 -0.053 0.000 0.992 138 I CA -0.734 60.465 61.300 -0.169 0.000 1.154 138 I CB 1.888 39.642 38.000 -0.411 0.000 1.315 138 I HN 0.567 nan 8.210 nan 0.000 0.448 139 K N 7.745 128.171 120.400 0.044 0.000 2.339 139 K HA 0.554 4.874 4.320 0.000 0.000 0.264 139 K C -1.300 175.402 176.600 0.170 0.000 0.986 139 K CA -0.487 55.835 56.287 0.058 0.000 0.866 139 K CB 0.972 33.486 32.500 0.024 0.000 1.103 139 K HN 0.503 nan 8.250 nan 0.000 0.441 140 I N 3.423 124.072 120.570 0.132 0.000 2.465 140 I HA 0.541 4.711 4.170 0.000 0.000 0.291 140 I C 0.328 176.579 176.117 0.223 0.000 1.014 140 I CA -0.570 60.861 61.300 0.219 0.000 1.093 140 I CB 1.377 39.459 38.000 0.138 0.000 1.267 140 I HN 0.883 nan 8.210 nan 0.000 0.431 141 G N 2.935 111.955 108.800 0.366 0.000 2.608 141 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 141 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 141 G C -1.236 173.900 174.900 0.394 0.000 1.425 141 G CA -0.515 44.789 45.100 0.341 0.000 0.787 141 G HN 0.486 nan 8.290 nan 0.000 0.484 142 S N -0.238 115.668 115.700 0.344 0.000 2.533 142 S HA 0.065 4.535 4.470 0.000 0.000 0.282 142 S C 1.078 175.896 174.600 0.363 0.000 1.304 142 S CA -0.159 58.246 58.200 0.342 0.000 1.063 142 S CB 0.201 63.615 63.200 0.356 0.000 0.881 142 S HN 0.588 nan 8.310 nan 0.000 0.493 143 W N 3.874 125.217 121.300 0.072 0.000 2.381 143 W HA -0.115 4.545 4.660 0.000 0.000 0.301 143 W C 1.616 178.067 176.519 -0.114 0.000 1.205 143 W CA 1.640 58.931 57.345 -0.091 0.000 1.285 143 W CB -0.251 29.123 29.460 -0.143 0.000 1.133 143 W HN 0.907 nan 8.180 nan 0.000 0.521 144 T N -3.990 110.577 114.554 0.022 0.000 3.058 144 T HA 0.184 4.534 4.350 0.000 0.000 0.278 144 T C -0.109 174.559 174.700 -0.053 0.000 0.974 144 T CA -0.212 61.823 62.100 -0.108 0.000 0.893 144 T CB -0.408 68.365 68.868 -0.157 0.000 1.138 144 T HN -0.072 nan 8.240 nan 0.000 0.529 145 H N 2.847 122.065 119.070 0.246 0.000 2.551 145 H HA 0.397 4.954 4.556 0.000 0.000 0.321 145 H C 0.093 175.469 175.328 0.080 0.000 1.028 145 H CA -0.588 55.514 56.048 0.090 0.000 1.215 145 H CB 1.046 30.850 29.762 0.071 0.000 1.414 145 H HN 0.607 nan 8.280 nan 0.000 0.480 146 H N -0.210 118.851 119.070 -0.014 0.000 2.509 146 H HA 0.089 4.645 4.556 0.000 0.000 0.360 146 H C 1.319 176.550 175.328 -0.161 0.000 1.398 146 H CA -0.239 55.520 56.048 -0.480 0.000 1.429 146 H CB 0.424 29.750 29.762 -0.726 0.000 1.611 146 H HN 0.427 nan 8.280 nan 0.000 0.606 147 S N -0.515 115.232 115.700 0.078 0.000 2.440 147 S HA -0.183 4.287 4.470 0.000 0.000 0.238 147 S C 1.573 176.247 174.600 0.123 0.000 1.010 147 S CA 1.052 59.301 58.200 0.081 0.000 0.972 147 S CB -0.394 62.819 63.200 0.023 0.000 0.774 147 S HN 0.676 nan 8.310 nan 0.000 0.501 148 R N 0.521 121.187 120.500 0.276 0.000 2.299 148 R HA 0.228 4.569 4.340 0.000 0.000 0.197 148 R C 1.804 178.147 176.300 0.072 0.000 0.971 148 R CA 0.896 57.101 56.100 0.175 0.000 1.030 148 R CB 0.015 30.450 30.300 0.226 0.000 0.932 148 R HN 0.604 nan 8.270 nan 0.000 0.477 149 E N -0.307 119.885 120.200 -0.013 0.000 2.306 149 E HA 0.227 4.577 4.350 0.000 0.000 0.201 149 E C 0.014 176.561 176.600 -0.088 0.000 0.874 149 E CA 0.329 56.662 56.400 -0.111 0.000 0.972 149 E CB 0.866 30.451 29.700 -0.191 0.000 0.957 149 E HN 0.037 nan 8.360 nan 0.000 0.492 150 I N 1.377 121.943 120.570 -0.006 0.000 2.499 150 I HA 0.172 4.342 4.170 0.000 0.000 0.288 150 I C -0.773 175.394 176.117 0.083 0.000 1.048 150 I CA -0.752 60.577 61.300 0.047 0.000 1.062 150 I CB 2.129 40.192 38.000 0.106 0.000 1.238 150 I HN -0.031 nan 8.210 nan 0.000 0.426 151 S N 5.910 121.657 115.700 0.080 0.000 2.509 151 S HA 0.762 5.232 4.470 0.000 0.000 0.297 151 S C -0.502 174.159 174.600 0.102 0.000 1.118 151 S CA -0.674 57.577 58.200 0.085 0.000 1.074 151 S CB 1.853 65.093 63.200 0.066 0.000 1.038 151 S HN 0.460 nan 8.310 nan 0.000 0.498 152 V N -0.060 119.915 119.914 0.102 0.000 2.417 152 V HA 0.730 4.850 4.120 0.000 0.000 0.291 152 V C -1.255 174.889 176.094 0.085 0.000 1.024 152 V CA -0.669 61.694 62.300 0.105 0.000 0.861 152 V CB 1.179 33.071 31.823 0.115 0.000 0.985 152 V HN 0.911 nan 8.190 nan 0.000 0.436 153 D N 4.498 124.950 120.400 0.086 0.000 2.527 153 D HA 0.532 5.172 4.640 0.000 0.000 0.233 153 D C -3.045 173.296 176.300 0.069 0.000 1.063 153 D CA -1.604 52.437 54.000 0.069 0.000 0.880 153 D CB 2.291 43.128 40.800 0.063 0.000 1.457 153 D HN 0.357 nan 8.370 nan 0.000 0.475 154 P HA 0.050 nan 4.420 nan 0.000 0.268 154 P C 0.037 177.371 177.300 0.056 0.000 1.205 154 P CA 0.121 63.251 63.100 0.050 0.000 0.771 154 P CB 0.298 32.020 31.700 0.037 0.000 0.858 155 T N 2.344 116.935 114.554 0.061 0.000 2.906 155 T HA -0.035 4.315 4.350 0.000 0.000 0.329 155 T C 1.589 176.320 174.700 0.052 0.000 1.091 155 T CA 0.733 62.872 62.100 0.064 0.000 1.127 155 T CB -0.031 68.879 68.868 0.070 0.000 1.035 155 T HN 0.430 nan 8.240 nan 0.000 0.547 156 T N 1.979 116.562 114.554 0.050 0.000 2.732 156 T HA -0.048 4.302 4.350 0.000 0.000 0.261 156 T C 1.020 175.741 174.700 0.036 0.000 1.040 156 T CA 0.967 63.091 62.100 0.040 0.000 1.145 156 T CB -0.126 68.764 68.868 0.037 0.000 0.866 156 T HN 0.769 nan 8.240 nan 0.000 0.427 157 E N 2.180 122.405 120.200 0.042 0.000 2.390 157 E HA 0.156 4.506 4.350 0.000 0.000 0.261 157 E C -1.064 175.559 176.600 0.038 0.000 1.076 157 E CA -0.149 56.275 56.400 0.040 0.000 0.905 157 E CB 0.310 30.040 29.700 0.049 0.000 0.984 157 E HN 0.151 nan 8.360 nan 0.000 0.427 158 N N 0.817 119.535 118.700 0.029 0.000 2.607 158 N HA 0.150 4.890 4.740 0.000 0.000 0.271 158 N C -1.590 173.925 175.510 0.010 0.000 1.142 158 N CA -0.286 52.776 53.050 0.020 0.000 0.810 158 N CB 1.843 40.338 38.487 0.014 0.000 1.306 158 N HN 0.547 nan 8.380 nan 0.000 0.536 159 S N -0.161 115.540 115.700 0.003 0.000 2.767 159 S HA 0.403 4.873 4.470 0.000 0.000 0.300 159 S C -0.303 174.269 174.600 -0.046 0.000 1.123 159 S CA -1.016 57.170 58.200 -0.023 0.000 0.992 159 S CB 1.204 64.384 63.200 -0.034 0.000 1.138 159 S HN 0.373 nan 8.310 nan 0.000 0.550 160 D N 0.738 121.095 120.400 -0.072 0.000 2.533 160 D HA -0.046 4.594 4.640 0.000 0.000 0.236 160 D C 0.358 176.600 176.300 -0.098 0.000 1.137 160 D CA 0.291 54.243 54.000 -0.081 0.000 0.867 160 D CB 0.531 41.276 40.800 -0.092 0.000 1.170 160 D HN 0.416 nan 8.370 nan 0.000 0.474 161 D N 2.030 122.391 120.400 -0.066 0.000 2.106 161 D HA -0.147 4.493 4.640 0.000 0.000 0.191 161 D C 1.219 177.483 176.300 -0.059 0.000 0.997 161 D CA 1.287 55.257 54.000 -0.049 0.000 0.834 161 D CB -0.084 40.682 40.800 -0.057 0.000 0.956 161 D HN 0.301 nan 8.370 nan 0.000 0.448 162 S N 0.569 116.225 115.700 -0.072 0.000 2.743 162 S HA 0.034 4.504 4.470 0.000 0.000 0.230 162 S C 1.312 175.873 174.600 -0.065 0.000 0.950 162 S CA -0.141 58.053 58.200 -0.011 0.000 0.976 162 S CB 0.488 63.692 63.200 0.008 0.000 0.779 162 S HN 0.143 nan 8.310 nan 0.000 0.487 163 E N 1.061 121.109 120.200 -0.252 0.000 2.204 163 E HA -0.116 4.234 4.350 0.000 0.000 0.195 163 E C 0.232 176.520 176.600 -0.520 0.000 0.990 163 E CA 1.242 57.362 56.400 -0.467 0.000 0.821 163 E CB -0.011 29.234 29.700 -0.758 0.000 0.750 163 E HN 0.692 nan 8.360 nan 0.000 0.477 164 Y N -2.164 118.108 120.300 -0.047 0.000 2.588 164 Y HA 0.261 4.812 4.550 0.000 0.000 0.247 164 Y C -0.253 175.570 175.900 -0.128 0.000 1.157 164 Y CA -1.133 56.867 58.100 -0.167 0.000 1.215 164 Y CB -0.229 37.920 38.460 -0.518 0.000 1.245 164 Y HN -0.095 nan 8.280 nan 0.000 0.534 165 F N 1.628 121.539 119.950 -0.065 0.000 2.495 165 F HA 0.283 4.811 4.527 0.000 0.000 0.365 165 F C 1.034 176.816 175.800 -0.029 0.000 1.090 165 F CA -0.532 57.446 58.000 -0.037 0.000 1.235 165 F CB 0.696 39.686 39.000 -0.017 0.000 1.119 165 F HN -0.138 nan 8.300 nan 0.000 0.562 166 S N 4.893 120.220 115.700 -0.622 0.000 2.544 166 S HA -0.035 4.435 4.470 0.000 0.000 0.290 166 S C 1.135 175.532 174.600 -0.339 0.000 1.276 166 S CA -0.077 57.874 58.200 -0.415 0.000 1.075 166 S CB 0.348 63.329 63.200 -0.365 0.000 0.849 166 S HN 0.840 nan 8.310 nan 0.000 0.494 167 Q N 3.930 123.523 119.800 -0.344 0.000 2.488 167 Q HA -0.087 4.253 4.340 0.000 0.000 0.211 167 Q C 0.132 175.872 176.000 -0.434 0.000 0.967 167 Q CA 1.348 56.921 55.803 -0.384 0.000 0.926 167 Q CB -0.235 28.201 28.738 -0.502 0.000 0.992 167 Q HN 0.911 nan 8.270 nan 0.000 0.506 168 Y N 0.442 120.717 120.300 -0.042 0.000 2.449 168 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 168 Y C 1.046 176.926 175.900 -0.033 0.000 1.140 168 Y CA -0.600 57.482 58.100 -0.030 0.000 1.272 168 Y CB 0.351 38.794 38.460 -0.030 0.000 1.114 168 Y HN 0.024 nan 8.280 nan 0.000 0.525 169 S N 0.774 116.491 115.700 0.028 0.000 2.559 169 S HA -0.022 4.448 4.470 0.000 0.000 0.282 169 S C 1.548 176.204 174.600 0.092 0.000 1.336 169 S CA -0.247 58.000 58.200 0.078 0.000 1.037 169 S CB 0.660 63.886 63.200 0.044 0.000 0.853 169 S HN 0.461 nan 8.310 nan 0.000 0.523 170 R N 1.248 121.745 120.500 -0.004 0.000 2.307 170 R HA 0.122 4.462 4.340 0.000 0.000 0.199 170 R C -0.521 175.514 176.300 -0.441 0.000 1.000 170 R CA 0.552 56.469 56.100 -0.303 0.000 1.023 170 R CB 0.054 29.999 30.300 -0.592 0.000 0.908 170 R HN 0.530 nan 8.270 nan 0.000 0.473 171 F N 0.131 120.220 119.950 0.232 0.000 2.556 171 F HA 0.285 4.812 4.527 0.000 0.000 0.327 171 F C 0.034 176.024 175.800 0.318 0.000 1.059 171 F CA -1.171 56.998 58.000 0.281 0.000 0.953 171 F CB 1.405 40.622 39.000 0.360 0.000 1.227 171 F HN -0.093 nan 8.300 nan 0.000 0.478 172 E N 1.002 121.417 120.200 0.359 0.000 2.288 172 E HA 0.633 4.983 4.350 0.000 0.000 0.268 172 E C -1.520 175.049 176.600 -0.053 0.000 0.885 172 E CA -0.794 55.687 56.400 0.136 0.000 0.767 172 E CB 2.582 32.339 29.700 0.094 0.000 1.220 172 E HN 0.515 nan 8.360 nan 0.000 0.427 173 I N 3.365 123.750 120.570 -0.307 0.000 2.331 173 I HA 0.104 4.274 4.170 0.000 0.000 0.292 173 I C 0.829 176.851 176.117 -0.158 0.000 0.998 173 I CA -0.456 60.655 61.300 -0.315 0.000 1.267 173 I CB 1.001 38.668 38.000 -0.555 0.000 1.386 173 I HN 0.598 nan 8.210 nan 0.000 0.476 174 L N 4.022 125.182 121.223 -0.104 0.000 2.221 174 L HA 0.255 4.595 4.340 0.000 0.000 0.202 174 L C 0.191 177.015 176.870 -0.077 0.000 1.074 174 L CA 0.802 55.597 54.840 -0.075 0.000 0.795 174 L CB 0.058 42.079 42.059 -0.062 0.000 0.960 174 L HN 0.596 nan 8.230 nan 0.000 0.458 175 D N -1.443 118.904 120.400 -0.087 0.000 2.769 175 D HA 0.367 5.008 4.640 0.000 0.000 0.219 175 D C -1.499 174.752 176.300 -0.081 0.000 1.245 175 D CA -0.116 53.841 54.000 -0.072 0.000 0.801 175 D CB 3.046 43.813 40.800 -0.054 0.000 1.598 175 D HN -0.351 nan 8.370 nan 0.000 0.485 176 V N 2.104 121.987 119.914 -0.051 0.000 2.444 176 V HA 0.676 4.796 4.120 0.000 0.000 0.294 176 V C 0.093 176.185 176.094 -0.003 0.000 1.022 176 V CA -0.568 61.719 62.300 -0.021 0.000 0.850 176 V CB 1.629 33.482 31.823 0.050 0.000 0.992 176 V HN 0.716 nan 8.190 nan 0.000 0.426 177 T N 1.892 116.442 114.554 -0.005 0.000 2.907 177 T HA 0.747 5.097 4.350 0.000 0.000 0.292 177 T C -0.982 173.721 174.700 0.005 0.000 1.043 177 T CA -0.937 61.163 62.100 -0.002 0.000 1.003 177 T CB 2.231 71.092 68.868 -0.011 0.000 1.084 177 T HN 0.610 nan 8.240 nan 0.000 0.483 178 Q N 1.451 121.256 119.800 0.007 0.000 2.342 178 Q HA 0.604 4.944 4.340 0.000 0.000 0.267 178 Q C -1.180 174.823 176.000 0.004 0.000 1.038 178 Q CA -1.059 54.749 55.803 0.008 0.000 0.832 178 Q CB 2.885 31.632 28.738 0.016 0.000 1.323 178 Q HN 0.880 nan 8.270 nan 0.000 0.448 179 K N 1.369 121.770 120.400 0.002 0.000 2.468 179 K HA 0.367 4.687 4.320 0.000 0.000 0.252 179 K C -1.459 175.143 176.600 0.003 0.000 0.932 179 K CA -0.701 55.586 56.287 0.000 0.000 0.794 179 K CB 2.287 34.784 32.500 -0.006 0.000 1.241 179 K HN 0.647 nan 8.250 nan 0.000 0.428 180 K N 3.588 123.992 120.400 0.006 0.000 2.183 180 K HA 0.336 4.656 4.320 0.000 0.000 0.274 180 K C -0.959 175.642 176.600 0.002 0.000 1.009 180 K CA -0.500 55.794 56.287 0.011 0.000 0.888 180 K CB 1.006 33.519 32.500 0.021 0.000 1.078 180 K HN 0.633 nan 8.250 nan 0.000 0.459 181 N N 1.385 120.084 118.700 -0.001 0.000 2.577 181 N HA 0.286 5.026 4.740 0.000 0.000 0.285 181 N C -1.459 174.051 175.510 -0.001 0.000 1.309 181 N CA -0.949 52.093 53.050 -0.012 0.000 0.798 181 N CB 2.133 40.600 38.487 -0.033 0.000 1.463 181 N HN 0.506 nan 8.380 nan 0.000 0.518 182 S N 0.467 116.161 115.700 -0.011 0.000 2.614 182 S HA 0.582 5.052 4.470 0.000 0.000 0.275 182 S C -1.363 173.219 174.600 -0.030 0.000 1.161 182 S CA -0.449 57.753 58.200 0.003 0.000 0.969 182 S CB 0.919 64.121 63.200 0.003 0.000 1.059 182 S HN 0.287 nan 8.310 nan 0.000 0.482 183 V N 2.824 122.720 119.914 -0.030 0.000 3.147 183 V HA 0.691 4.811 4.120 0.000 0.000 0.306 183 V C -0.198 175.784 176.094 -0.187 0.000 1.209 183 V CA -0.472 61.738 62.300 -0.150 0.000 1.023 183 V CB 2.722 34.407 31.823 -0.230 0.000 1.059 183 V HN 0.797 nan 8.190 nan 0.000 0.435 184 T N 1.811 116.162 114.554 -0.339 0.000 2.924 184 T HA 0.781 5.132 4.350 0.000 0.000 0.291 184 T C -1.802 172.590 174.700 -0.513 0.000 1.045 184 T CA -0.206 61.766 62.100 -0.213 0.000 1.015 184 T CB 1.209 70.023 68.868 -0.090 0.000 1.103 184 T HN 0.448 nan 8.240 nan 0.000 0.496 185 Y N 0.128 120.472 120.300 0.073 0.000 2.512 185 Y HA 0.337 4.887 4.550 0.000 0.000 0.348 185 Y C 1.549 177.457 175.900 0.012 0.000 0.990 185 Y CA -0.842 57.265 58.100 0.011 0.000 1.033 185 Y CB 1.868 40.284 38.460 -0.073 0.000 1.259 185 Y HN 0.580 nan 8.280 nan 0.000 0.461 186 S N 0.195 115.979 115.700 0.141 0.000 2.440 186 S HA -0.218 4.252 4.470 0.000 0.000 0.238 186 S C 1.933 176.578 174.600 0.075 0.000 1.010 186 S CA 1.644 59.892 58.200 0.081 0.000 0.972 186 S CB -0.500 62.736 63.200 0.060 0.000 0.774 186 S HN 0.925 nan 8.310 nan 0.000 0.501 187 C N 0.146 119.496 119.300 0.083 0.000 2.432 187 C HA 0.201 4.661 4.460 0.000 0.000 0.280 187 C C 1.023 176.049 174.990 0.059 0.000 1.353 187 C CA -1.230 57.813 59.018 0.041 0.000 1.766 187 C CB -1.740 25.987 27.740 -0.022 0.000 1.924 187 C HN 0.525 nan 8.230 nan 0.000 0.509 188 C N 0.014 119.381 119.300 0.111 0.000 2.888 188 C HA 0.514 4.974 4.460 0.000 0.000 0.308 188 C C -1.256 173.814 174.990 0.134 0.000 1.213 188 C CA -0.617 58.486 59.018 0.141 0.000 1.461 188 C CB 1.399 29.280 27.740 0.235 0.000 1.934 188 C HN 0.277 nan 8.230 nan 0.000 0.474 189 P HA 0.005 nan 4.420 nan 0.000 0.229 189 P C 0.134 177.429 177.300 -0.009 0.000 1.160 189 P CA 1.186 64.301 63.100 0.025 0.000 0.777 189 P CB 0.647 32.343 31.700 -0.007 0.000 0.814 190 E N -0.398 119.787 120.200 -0.025 0.000 2.243 190 E HA 0.581 4.931 4.350 0.000 0.000 0.260 190 E C -0.419 176.108 176.600 -0.122 0.000 0.985 190 E CA -1.126 55.171 56.400 -0.172 0.000 0.858 190 E CB 1.430 30.851 29.700 -0.466 0.000 1.210 190 E HN -0.073 nan 8.360 nan 0.000 0.411 191 A N 1.341 124.060 122.820 -0.168 0.000 2.354 191 A HA 0.406 4.726 4.320 0.000 0.000 0.269 191 A C -1.353 176.128 177.584 -0.173 0.000 1.109 191 A CA -0.107 51.886 52.037 -0.072 0.000 0.800 191 A CB 0.060 19.031 19.000 -0.049 0.000 1.045 191 A HN 0.483 nan 8.150 nan 0.000 0.489 192 Y N 0.809 121.193 120.300 0.141 0.000 2.364 192 Y HA 0.347 4.897 4.550 0.000 0.000 0.340 192 Y C 0.536 176.514 175.900 0.130 0.000 0.975 192 Y CA -0.403 57.814 58.100 0.195 0.000 1.089 192 Y CB 1.581 40.233 38.460 0.320 0.000 1.192 192 Y HN 0.703 nan 8.280 nan 0.000 0.454 193 E N 2.399 122.735 120.200 0.228 0.000 2.343 193 E HA 0.294 4.644 4.350 0.000 0.000 0.269 193 E C -1.167 175.522 176.600 0.147 0.000 1.047 193 E CA -0.496 55.992 56.400 0.146 0.000 0.874 193 E CB 0.999 30.765 29.700 0.110 0.000 1.033 193 E HN 0.676 nan 8.360 nan 0.000 0.409 194 D N -0.966 119.478 120.400 0.073 0.000 2.581 194 D HA 0.400 5.040 4.640 0.000 0.000 0.232 194 D C -1.317 175.003 176.300 0.034 0.000 1.143 194 D CA -0.787 53.239 54.000 0.044 0.000 0.881 194 D CB 1.198 41.956 40.800 -0.070 0.000 1.500 194 D HN 0.104 nan 8.370 nan 0.000 0.458 195 V N 0.660 120.598 119.914 0.041 0.000 2.398 195 V HA 0.344 4.464 4.120 0.000 0.000 0.286 195 V C -0.207 175.891 176.094 0.007 0.000 1.026 195 V CA -0.706 61.610 62.300 0.026 0.000 0.868 195 V CB 1.285 33.131 31.823 0.038 0.000 0.982 195 V HN 0.543 nan 8.190 nan 0.000 0.443 196 E N 3.167 123.363 120.200 -0.006 0.000 2.146 196 E HA 0.447 4.797 4.350 0.000 0.000 0.282 196 E C -1.118 175.472 176.600 -0.016 0.000 0.989 196 E CA -0.374 56.016 56.400 -0.016 0.000 0.799 196 E CB 1.935 31.622 29.700 -0.021 0.000 1.088 196 E HN 0.471 nan 8.360 nan 0.000 0.397 197 V N 3.201 123.098 119.914 -0.028 0.000 2.347 197 V HA 0.177 4.297 4.120 0.000 0.000 0.280 197 V C -0.164 175.912 176.094 -0.030 0.000 1.021 197 V CA -0.538 61.754 62.300 -0.014 0.000 0.847 197 V CB 1.539 33.358 31.823 -0.006 0.000 0.990 197 V HN 0.575 nan 8.190 nan 0.000 0.444 198 S N 5.718 121.402 115.700 -0.027 0.000 2.420 198 S HA 0.507 4.977 4.470 0.000 0.000 0.313 198 S C -0.450 174.099 174.600 -0.085 0.000 1.079 198 S CA -0.339 57.830 58.200 -0.052 0.000 1.104 198 S CB 0.890 64.068 63.200 -0.037 0.000 0.969 198 S HN 0.585 nan 8.310 nan 0.000 0.471 199 L N 5.208 126.337 121.223 -0.157 0.000 2.264 199 L HA 0.400 4.740 4.340 0.000 0.000 0.287 199 L C -0.040 176.789 176.870 -0.068 0.000 1.039 199 L CA -0.052 54.620 54.840 -0.281 0.000 0.829 199 L CB 0.353 41.993 42.059 -0.698 0.000 1.211 199 L HN 0.597 nan 8.230 nan 0.000 0.427 200 N N 5.451 124.113 118.700 -0.064 0.000 2.420 200 N HA 0.409 5.149 4.740 0.000 0.000 0.249 200 N C -1.372 174.148 175.510 0.016 0.000 1.033 200 N CA -0.386 52.646 53.050 -0.030 0.000 0.944 200 N CB 0.513 38.961 38.487 -0.065 0.000 1.113 200 N HN 0.513 nan 8.380 nan 0.000 0.502 201 F N 1.864 121.704 119.950 -0.184 0.000 2.643 201 F HA 0.634 5.161 4.527 0.000 0.000 0.314 201 F C -1.154 174.616 175.800 -0.051 0.000 1.096 201 F CA -1.257 56.645 58.000 -0.164 0.000 0.953 201 F CB 1.101 39.951 39.000 -0.251 0.000 1.345 201 F HN 0.365 nan 8.300 nan 0.000 0.468 202 R N 1.291 121.797 120.500 0.010 0.000 2.739 202 R HA 0.599 4.939 4.340 0.000 0.000 0.271 202 R C -1.672 174.772 176.300 0.239 0.000 1.010 202 R CA -1.214 54.875 56.100 -0.019 0.000 0.897 202 R CB 1.688 31.951 30.300 -0.062 0.000 1.236 202 R HN 0.659 nan 8.270 nan 0.000 0.466 203 K N 1.953 122.464 120.400 0.185 0.000 2.436 203 K HA 0.086 4.406 4.320 0.000 0.000 0.275 203 K C -0.224 176.377 176.600 0.002 0.000 0.999 203 K CA 0.252 56.560 56.287 0.036 0.000 0.980 203 K CB 0.643 33.118 32.500 -0.042 0.000 0.919 203 K HN 0.363 nan 8.250 nan 0.000 0.484 204 K N 1.046 121.422 120.400 -0.040 0.000 2.286 204 K HA 0.063 4.384 4.320 0.000 0.000 0.256 204 K C 0.635 177.213 176.600 -0.035 0.000 0.999 204 K CA 0.010 56.286 56.287 -0.017 0.000 0.908 204 K CB 0.274 32.767 32.500 -0.013 0.000 0.981 204 K HN 0.774 nan 8.250 nan 0.000 0.500 205 G N 0.829 109.618 108.800 -0.020 0.000 2.432 205 G HA2 -0.097 3.863 3.960 0.000 0.000 0.239 205 G HA3 -0.097 3.863 3.960 0.000 0.000 0.239 205 G C 0.934 175.817 174.900 -0.029 0.000 1.291 205 G CA -0.352 44.735 45.100 -0.021 0.000 0.863 205 G HN 0.751 nan 8.290 nan 0.000 0.560 206 R N 0.775 121.258 120.500 -0.029 0.000 2.193 206 R HA -0.040 4.301 4.340 0.000 0.000 0.229 206 R C 1.421 177.709 176.300 -0.020 0.000 1.110 206 R CA 1.113 57.194 56.100 -0.031 0.000 0.988 206 R CB -0.533 29.750 30.300 -0.028 0.000 0.871 206 R HN 0.466 nan 8.270 nan 0.000 0.458 207 S N 0.000 115.692 115.700 -0.013 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 207 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517