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 1wpw_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFTVALIQGD GIGPEIVSKS KRILAKINEL YSLPIEYIEV EAGDRALARY DATA SEQUENCE GEALPKDSLK IIDKADIILK GPVGESAADV VVKLRQIYDM YANIRPAKSI DATA SEQUENCE PGIDTKYGNV DILIVRENTE DLYKGFEHIV SDGVAVGMKI ITRFASERIA DATA SEQUENCE KVGLNFALRR RKKVTcVHKA NVMRITDGLF AEAcRSVLKG KVEYSEMYVD DATA SEQUENCE AAAANLVRNP QMFDVIVTEN VYGDILSDEA SQIAGSLGIA PSANIGDKKA DATA SEQUENCE LFEPVHGAAF DIAGKNIGNP TAFLLSVSMM YERMYELSND DRYIKASRAL DATA SEQUENCE ENAIYLVYKE RKALTPDVGG NATTDDLINE IYNKLG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.631 174.900 -0.448 0.000 0.946 1 G CA 0.000 44.983 45.100 -0.195 0.000 0.502 2 F N -0.126 119.815 119.950 -0.015 0.000 2.578 2 F HA 0.671 5.200 4.527 0.005 0.000 0.311 2 F C 0.254 176.003 175.800 -0.085 0.000 1.094 2 F CA -0.554 57.410 58.000 -0.061 0.000 0.923 2 F CB 3.024 41.966 39.000 -0.095 0.000 1.230 2 F HN 0.364 nan 8.300 nan 0.000 0.450 3 T N 2.894 117.516 114.554 0.113 0.000 2.797 3 T HA 0.655 5.008 4.350 0.005 0.000 0.279 3 T C -0.922 173.788 174.700 0.016 0.000 0.991 3 T CA -0.589 61.526 62.100 0.026 0.000 0.979 3 T CB 1.506 70.383 68.868 0.016 0.000 0.943 3 T HN 0.263 nan 8.240 nan 0.000 0.444 4 V N 2.553 122.447 119.914 -0.033 0.000 2.444 4 V HA 0.661 4.784 4.120 0.005 0.000 0.294 4 V C 0.206 176.357 176.094 0.094 0.000 1.022 4 V CA -1.191 61.118 62.300 0.015 0.000 0.850 4 V CB 1.528 33.327 31.823 -0.040 0.000 0.992 4 V HN 1.074 nan 8.190 nan 0.000 0.426 5 A N 5.501 128.376 122.820 0.091 0.000 2.376 5 A HA 0.608 4.931 4.320 0.005 0.000 0.298 5 A C -0.613 177.060 177.584 0.147 0.000 1.271 5 A CA -0.108 51.990 52.037 0.102 0.000 0.926 5 A CB -0.060 18.977 19.000 0.062 0.000 1.141 5 A HN 0.740 nan 8.150 nan 0.000 0.539 6 L N 4.306 125.634 121.223 0.175 0.000 2.275 6 L HA 0.565 4.908 4.340 0.005 0.000 0.288 6 L C -0.484 176.456 176.870 0.116 0.000 1.046 6 L CA -0.025 54.924 54.840 0.182 0.000 0.805 6 L CB 0.683 42.861 42.059 0.199 0.000 1.193 6 L HN 0.593 nan 8.230 nan 0.000 0.426 7 I N 5.413 126.045 120.570 0.103 0.000 2.411 7 I HA 0.225 4.398 4.170 0.005 0.000 0.284 7 I C 0.795 176.922 176.117 0.016 0.000 1.012 7 I CA -0.424 60.913 61.300 0.061 0.000 1.119 7 I CB 1.834 39.872 38.000 0.064 0.000 1.261 7 I HN 0.709 nan 8.210 nan 0.000 0.448 8 Q N 4.134 123.929 119.800 -0.007 0.000 2.079 8 Q HA 0.032 4.375 4.340 0.005 0.000 0.200 8 Q C 1.353 177.315 176.000 -0.064 0.000 0.974 8 Q CA 1.085 56.850 55.803 -0.063 0.000 0.840 8 Q CB 0.086 28.799 28.738 -0.042 0.000 0.898 8 Q HN 0.991 nan 8.270 nan 0.000 0.430 9 G N 1.037 109.827 108.800 -0.017 0.000 2.553 9 G HA2 -0.216 3.746 3.960 0.005 0.000 0.242 9 G HA3 -0.216 3.746 3.960 0.005 0.000 0.242 9 G C -0.774 174.124 174.900 -0.004 0.000 1.277 9 G CA 0.006 45.101 45.100 -0.008 0.000 0.910 9 G HN 0.298 nan 8.290 nan 0.000 0.576 10 D N 0.178 120.566 120.400 -0.020 0.000 2.650 10 D HA 0.569 5.212 4.640 0.005 0.000 0.255 10 D C 1.416 177.620 176.300 -0.159 0.000 1.135 10 D CA 0.744 54.739 54.000 -0.007 0.000 1.099 10 D CB 0.603 41.475 40.800 0.120 0.000 1.273 10 D HN 1.771 nan 8.370 nan 0.000 0.628 11 G N 1.033 109.709 108.800 -0.207 0.000 2.690 11 G HA2 -0.355 3.608 3.960 0.005 0.000 0.334 11 G HA3 -0.355 3.608 3.960 0.005 0.000 0.334 11 G C 1.089 175.898 174.900 -0.152 0.000 1.250 11 G CA 1.144 46.037 45.100 -0.344 0.000 0.994 11 G HN 0.706 nan 8.290 nan 0.000 0.549 12 I N 0.405 120.870 120.570 -0.174 0.000 3.564 12 I HA 0.415 4.588 4.170 0.005 0.000 0.294 12 I C 2.270 178.326 176.117 -0.101 0.000 1.289 12 I CA 1.174 62.407 61.300 -0.111 0.000 1.325 12 I CB -0.637 37.293 38.000 -0.117 0.000 1.039 12 I HN 0.529 nan 8.210 nan 0.000 0.474 13 G N 2.808 111.542 108.800 -0.110 0.000 2.480 13 G HA2 -0.139 3.824 3.960 0.005 0.000 0.216 13 G HA3 -0.139 3.824 3.960 0.005 0.000 0.216 13 G C -0.416 174.399 174.900 -0.143 0.000 1.200 13 G CA 1.034 46.058 45.100 -0.126 0.000 0.782 13 G HN 0.365 nan 8.290 nan 0.000 0.554 14 P HA -0.084 nan 4.420 nan 0.000 0.216 14 P C 1.656 178.906 177.300 -0.083 0.000 1.150 14 P CA 1.541 64.596 63.100 -0.076 0.000 0.843 14 P CB -0.013 31.664 31.700 -0.037 0.000 0.787 15 E N -0.872 119.281 120.200 -0.078 0.000 2.016 15 E HA -0.120 4.233 4.350 0.005 0.000 0.190 15 E C 2.033 178.581 176.600 -0.087 0.000 0.985 15 E CA 0.864 57.223 56.400 -0.068 0.000 0.802 15 E CB -0.641 29.026 29.700 -0.056 0.000 0.762 15 E HN 0.098 nan 8.360 nan 0.000 0.448 16 I N 1.402 121.904 120.570 -0.113 0.000 2.087 16 I HA -0.263 3.910 4.170 0.005 0.000 0.240 16 I C 2.546 178.533 176.117 -0.217 0.000 1.054 16 I CA 1.298 62.516 61.300 -0.136 0.000 1.311 16 I CB -1.252 36.652 38.000 -0.160 0.000 1.024 16 I HN 0.012 nan 8.210 nan 0.000 0.402 17 V N 1.357 121.051 119.914 -0.367 0.000 2.270 17 V HA -0.249 3.874 4.120 0.005 0.000 0.245 17 V C 2.757 178.756 176.094 -0.159 0.000 1.043 17 V CA 2.148 64.193 62.300 -0.424 0.000 1.014 17 V CB -1.032 30.525 31.823 -0.443 0.000 0.645 17 V HN 0.595 nan 8.190 nan 0.000 0.447 18 S N 0.461 116.092 115.700 -0.114 0.000 2.383 18 S HA -0.269 4.203 4.470 0.005 0.000 0.229 18 S C 1.871 176.448 174.600 -0.039 0.000 1.030 18 S CA 1.698 59.862 58.200 -0.059 0.000 1.002 18 S CB -0.517 62.656 63.200 -0.045 0.000 0.829 18 S HN 0.656 nan 8.310 nan 0.000 0.467 19 K N 0.976 121.352 120.400 -0.041 0.000 2.366 19 K HA 0.208 4.531 4.320 0.005 0.000 0.198 19 K C 1.722 178.328 176.600 0.010 0.000 1.044 19 K CA 0.895 57.169 56.287 -0.022 0.000 0.973 19 K CB -0.088 32.398 32.500 -0.024 0.000 0.767 19 K HN 0.325 nan 8.250 nan 0.000 0.475 20 S N 0.929 116.650 115.700 0.034 0.000 2.593 20 S HA 0.064 4.537 4.470 0.005 0.000 0.217 20 S C 1.173 175.822 174.600 0.082 0.000 0.966 20 S CA 0.329 58.594 58.200 0.109 0.000 0.914 20 S CB 0.154 63.503 63.200 0.248 0.000 0.776 20 S HN 0.243 nan 8.310 nan 0.000 0.523 21 K N 1.542 121.958 120.400 0.026 0.000 2.148 21 K HA 0.007 4.329 4.320 0.005 0.000 0.204 21 K C 2.104 178.725 176.600 0.035 0.000 1.050 21 K CA 0.741 57.020 56.287 -0.013 0.000 0.942 21 K CB -0.078 32.407 32.500 -0.025 0.000 0.724 21 K HN 0.275 nan 8.250 nan 0.000 0.446 22 R N 0.835 121.368 120.500 0.056 0.000 2.083 22 R HA -0.122 4.221 4.340 0.005 0.000 0.237 22 R C 2.335 178.776 176.300 0.235 0.000 1.137 22 R CA 1.529 57.694 56.100 0.107 0.000 0.951 22 R CB -0.519 29.777 30.300 -0.006 0.000 0.851 22 R HN 0.192 nan 8.270 nan 0.000 0.434 23 I N 0.543 121.243 120.570 0.216 0.000 2.202 23 I HA -0.254 3.919 4.170 0.005 0.000 0.242 23 I C 1.911 178.133 176.117 0.174 0.000 1.091 23 I CA 0.942 62.380 61.300 0.230 0.000 1.368 23 I CB -0.276 37.843 38.000 0.198 0.000 1.058 23 I HN 0.079 nan 8.210 nan 0.000 0.410 24 L N 0.839 122.132 121.223 0.117 0.000 2.187 24 L HA -0.183 4.160 4.340 0.005 0.000 0.213 24 L C 2.546 179.515 176.870 0.166 0.000 1.100 24 L CA 1.969 56.868 54.840 0.099 0.000 0.765 24 L CB -1.168 40.781 42.059 -0.183 0.000 0.904 24 L HN 0.219 nan 8.230 nan 0.000 0.437 25 A N -1.199 121.703 122.820 0.137 0.000 1.887 25 A HA -0.136 4.187 4.320 0.005 0.000 0.212 25 A C 2.369 180.038 177.584 0.141 0.000 1.198 25 A CA 1.018 53.145 52.037 0.151 0.000 0.628 25 A CB -0.345 18.731 19.000 0.127 0.000 0.847 25 A HN 0.296 nan 8.150 nan 0.000 0.449 26 K N -0.152 120.332 120.400 0.140 0.000 2.211 26 K HA -0.054 4.269 4.320 0.005 0.000 0.204 26 K C 1.552 178.180 176.600 0.048 0.000 1.047 26 K CA 1.358 57.684 56.287 0.063 0.000 0.935 26 K CB -0.242 32.238 32.500 -0.034 0.000 0.728 26 K HN 0.547 nan 8.250 nan 0.000 0.452 27 I N 0.264 120.904 120.570 0.117 0.000 2.584 27 I HA -0.168 4.005 4.170 0.005 0.000 0.255 27 I C 1.711 177.907 176.117 0.132 0.000 1.145 27 I CA 0.726 62.118 61.300 0.154 0.000 1.462 27 I CB -0.263 37.843 38.000 0.176 0.000 1.102 27 I HN 0.258 nan 8.210 nan 0.000 0.433 28 N N 0.950 119.733 118.700 0.138 0.000 2.309 28 N HA -0.199 4.543 4.740 0.005 0.000 0.182 28 N C 1.594 177.142 175.510 0.063 0.000 1.018 28 N CA 1.134 54.259 53.050 0.125 0.000 0.876 28 N CB 0.174 38.775 38.487 0.191 0.000 0.972 28 N HN 0.537 nan 8.380 nan 0.000 0.434 29 E N -0.076 120.147 120.200 0.038 0.000 2.431 29 E HA -0.011 4.342 4.350 0.005 0.000 0.200 29 E C 1.643 178.194 176.600 -0.080 0.000 0.995 29 E CA 0.047 56.442 56.400 -0.009 0.000 0.915 29 E CB 0.045 29.748 29.700 0.004 0.000 0.930 29 E HN 0.094 nan 8.360 nan 0.000 0.496 30 L N -0.057 121.094 121.223 -0.120 0.000 2.270 30 L HA 0.078 4.421 4.340 0.005 0.000 0.210 30 L C 0.756 177.288 176.870 -0.563 0.000 1.104 30 L CA 1.220 55.865 54.840 -0.325 0.000 0.804 30 L CB 0.096 41.949 42.059 -0.344 0.000 0.937 30 L HN 0.156 nan 8.230 nan 0.000 0.450 31 Y N -1.705 118.530 120.300 -0.109 0.000 2.612 31 Y HA 0.297 4.850 4.550 0.005 0.000 0.250 31 Y C 1.106 176.913 175.900 -0.156 0.000 1.175 31 Y CA -0.545 57.466 58.100 -0.148 0.000 1.205 31 Y CB 0.009 38.344 38.460 -0.209 0.000 1.201 31 Y HN -0.082 nan 8.280 nan 0.000 0.532 32 S N 1.354 117.035 115.700 -0.032 0.000 3.524 32 S HA -0.162 4.310 4.470 0.005 0.000 0.377 32 S C -0.564 174.006 174.600 -0.050 0.000 0.949 32 S CA 0.154 58.332 58.200 -0.035 0.000 1.264 32 S CB -1.285 61.887 63.200 -0.046 0.000 0.918 32 S HN 0.161 nan 8.310 nan 0.000 0.517 33 L N 2.861 124.070 121.223 -0.025 0.000 2.264 33 L HA 0.398 4.741 4.340 0.005 0.000 0.289 33 L C -1.527 175.395 176.870 0.086 0.000 1.044 33 L CA -1.880 52.945 54.840 -0.024 0.000 0.807 33 L CB 0.458 42.515 42.059 -0.003 0.000 1.192 33 L HN 0.026 nan 8.230 nan 0.000 0.425 34 P HA 0.228 nan 4.420 nan 0.000 0.231 34 P C -0.565 176.833 177.300 0.164 0.000 1.811 34 P CA 0.137 63.311 63.100 0.124 0.000 1.051 34 P CB -0.146 31.612 31.700 0.097 0.000 1.951 35 I N 1.084 121.726 120.570 0.120 0.000 2.436 35 I HA 0.326 4.499 4.170 0.005 0.000 0.289 35 I C 0.278 176.330 176.117 -0.107 0.000 1.010 35 I CA -0.917 60.386 61.300 0.005 0.000 1.098 35 I CB 2.356 40.314 38.000 -0.070 0.000 1.266 35 I HN 0.020 nan 8.210 nan 0.000 0.434 36 E N 5.372 125.489 120.200 -0.137 0.000 2.133 36 E HA 0.369 4.722 4.350 0.005 0.000 0.274 36 E C -1.755 174.747 176.600 -0.163 0.000 0.930 36 E CA -0.379 55.978 56.400 -0.070 0.000 0.770 36 E CB 0.834 30.531 29.700 -0.004 0.000 1.104 36 E HN 0.264 nan 8.360 nan 0.000 0.403 37 Y N 4.026 124.383 120.300 0.096 0.000 2.335 37 Y HA 0.419 4.971 4.550 0.005 0.000 0.339 37 Y C -0.295 175.650 175.900 0.074 0.000 0.987 37 Y CA -0.953 57.201 58.100 0.091 0.000 1.140 37 Y CB 1.076 39.596 38.460 0.099 0.000 1.173 37 Y HN 0.465 nan 8.280 nan 0.000 0.486 38 I N 4.735 125.424 120.570 0.199 0.000 2.437 38 I HA 0.304 4.477 4.170 0.005 0.000 0.279 38 I C -0.562 175.630 176.117 0.125 0.000 1.028 38 I CA -0.840 60.540 61.300 0.134 0.000 1.142 38 I CB 0.512 38.562 38.000 0.084 0.000 1.266 38 I HN 0.605 nan 8.210 nan 0.000 0.461 39 E N 6.843 127.113 120.200 0.117 0.000 2.360 39 E HA 0.437 4.789 4.350 0.005 0.000 0.269 39 E C -0.364 176.280 176.600 0.074 0.000 1.022 39 E CA -0.665 55.793 56.400 0.097 0.000 0.887 39 E CB 1.223 30.971 29.700 0.080 0.000 0.990 39 E HN 0.430 nan 8.360 nan 0.000 0.426 40 V N -0.538 119.417 119.914 0.068 0.000 2.919 40 V HA 0.502 4.625 4.120 0.005 0.000 0.316 40 V C -0.455 175.673 176.094 0.057 0.000 1.077 40 V CA -1.215 61.116 62.300 0.052 0.000 0.977 40 V CB 1.803 33.652 31.823 0.043 0.000 1.039 40 V HN 0.710 nan 8.190 nan 0.000 0.441 41 E N 1.554 121.788 120.200 0.058 0.000 2.216 41 E HA 0.797 5.150 4.350 0.005 0.000 0.279 41 E C -0.378 176.271 176.600 0.081 0.000 0.997 41 E CA 0.308 56.763 56.400 0.091 0.000 0.817 41 E CB 1.385 31.186 29.700 0.169 0.000 1.096 41 E HN 1.422 nan 8.360 nan 0.000 0.393 42 A N 2.825 125.695 122.820 0.084 0.000 2.594 42 A HA 0.809 5.132 4.320 0.005 0.000 0.296 42 A C -0.099 177.530 177.584 0.074 0.000 1.061 42 A CA -0.039 52.044 52.037 0.076 0.000 0.689 42 A CB 1.068 20.103 19.000 0.058 0.000 1.280 42 A HN 1.130 nan 8.150 nan 0.000 0.406 43 G N 0.695 109.541 108.800 0.077 0.000 2.318 43 G HA2 0.213 4.176 3.960 0.005 0.000 0.367 43 G HA3 0.213 4.176 3.960 0.005 0.000 0.367 43 G C -0.172 174.780 174.900 0.087 0.000 1.260 43 G CA 0.444 45.590 45.100 0.077 0.000 1.055 43 G HN 0.676 nan 8.290 nan 0.000 0.484 44 D N -0.311 120.151 120.400 0.102 0.000 2.178 44 D HA -0.036 4.607 4.640 0.005 0.000 0.202 44 D C 2.259 178.598 176.300 0.065 0.000 0.974 44 D CA 1.238 55.290 54.000 0.088 0.000 0.841 44 D CB -0.066 40.805 40.800 0.117 0.000 0.953 44 D HN 0.450 nan 8.370 nan 0.000 0.478 45 R N 0.468 121.014 120.500 0.076 0.000 2.115 45 R HA 0.011 4.354 4.340 0.005 0.000 0.230 45 R C 1.835 178.155 176.300 0.033 0.000 1.111 45 R CA 1.129 57.257 56.100 0.046 0.000 0.976 45 R CB 0.015 30.348 30.300 0.055 0.000 0.870 45 R HN 0.108 nan 8.270 nan 0.000 0.445 46 A N 0.698 123.572 122.820 0.090 0.000 2.016 46 A HA -0.058 4.265 4.320 0.005 0.000 0.217 46 A C 1.870 179.547 177.584 0.156 0.000 1.162 46 A CA 0.450 52.594 52.037 0.179 0.000 0.662 46 A CB -0.225 18.914 19.000 0.231 0.000 0.812 46 A HN 0.348 nan 8.150 nan 0.000 0.450 47 L N -0.784 120.493 121.223 0.091 0.000 2.291 47 L HA 0.106 4.449 4.340 0.005 0.000 0.214 47 L C 2.274 179.161 176.870 0.028 0.000 1.120 47 L CA 1.863 56.744 54.840 0.067 0.000 0.799 47 L CB -0.362 41.726 42.059 0.048 0.000 0.925 47 L HN 0.293 nan 8.230 nan 0.000 0.446 48 A N -1.477 121.339 122.820 -0.007 0.000 2.115 48 A HA 0.106 4.429 4.320 0.005 0.000 0.211 48 A C 2.261 179.782 177.584 -0.104 0.000 1.169 48 A CA 0.102 52.114 52.037 -0.042 0.000 0.787 48 A CB -0.176 18.800 19.000 -0.040 0.000 0.858 48 A HN 0.300 nan 8.150 nan 0.000 0.474 49 R N -1.149 119.234 120.500 -0.195 0.000 2.057 49 R HA 0.110 4.453 4.340 0.005 0.000 0.224 49 R C 0.443 176.423 176.300 -0.533 0.000 1.136 49 R CA 1.001 56.836 56.100 -0.441 0.000 0.968 49 R CB -0.428 29.444 30.300 -0.713 0.000 0.863 49 R HN 0.563 nan 8.270 nan 0.000 0.433 50 Y N -1.491 118.817 120.300 0.013 0.000 2.956 50 Y HA 0.423 4.976 4.550 0.005 0.000 0.354 50 Y C 1.948 177.855 175.900 0.011 0.000 1.248 50 Y CA -0.352 57.756 58.100 0.013 0.000 1.158 50 Y CB -0.219 38.251 38.460 0.016 0.000 1.418 50 Y HN -0.003 nan 8.280 nan 0.000 0.763 51 G N -1.209 107.718 108.800 0.212 0.000 2.848 51 G HA2 0.236 4.198 3.960 0.005 0.000 0.213 51 G HA3 0.236 4.198 3.960 0.005 0.000 0.213 51 G C -0.375 174.577 174.900 0.088 0.000 1.101 51 G CA -0.068 45.096 45.100 0.107 0.000 0.778 51 G HN 0.427 nan 8.290 nan 0.000 0.536 52 E N -0.519 119.745 120.200 0.107 0.000 2.244 52 E HA 0.623 4.976 4.350 0.005 0.000 0.266 52 E C 0.810 177.464 176.600 0.089 0.000 0.914 52 E CA -0.373 56.071 56.400 0.074 0.000 0.794 52 E CB 2.148 31.877 29.700 0.048 0.000 1.210 52 E HN -0.028 nan 8.360 nan 0.000 0.414 53 A N 1.669 124.529 122.820 0.066 0.000 1.969 53 A HA -0.043 4.280 4.320 0.005 0.000 0.218 53 A C 0.788 178.411 177.584 0.065 0.000 1.169 53 A CA 1.051 53.128 52.037 0.068 0.000 0.635 53 A CB -0.023 19.008 19.000 0.051 0.000 0.810 53 A HN 0.325 nan 8.150 nan 0.000 0.445 54 L N 0.703 121.954 121.223 0.047 0.000 2.495 54 L HA 0.453 4.795 4.340 0.005 0.000 0.248 54 L C -2.796 174.083 176.870 0.015 0.000 1.229 54 L CA -2.396 52.465 54.840 0.034 0.000 0.942 54 L CB 1.038 43.117 42.059 0.032 0.000 1.242 54 L HN -0.102 nan 8.230 nan 0.000 0.484 55 P HA 0.023 nan 4.420 nan 0.000 0.267 55 P C 0.429 177.697 177.300 -0.053 0.000 1.201 55 P CA -0.059 63.004 63.100 -0.061 0.000 0.775 55 P CB 0.532 32.116 31.700 -0.193 0.000 0.854 56 K N 2.234 122.603 120.400 -0.052 0.000 2.103 56 K HA -0.202 4.121 4.320 0.005 0.000 0.207 56 K C 0.798 177.377 176.600 -0.036 0.000 1.048 56 K CA 2.113 58.382 56.287 -0.030 0.000 0.930 56 K CB -1.255 31.231 32.500 -0.023 0.000 0.716 56 K HN 0.291 nan 8.250 nan 0.000 0.444 57 D N 0.921 121.278 120.400 -0.072 0.000 2.219 57 D HA -0.037 4.605 4.640 0.005 0.000 0.205 57 D C 1.609 177.882 176.300 -0.045 0.000 0.970 57 D CA 1.154 55.114 54.000 -0.066 0.000 0.851 57 D CB 0.168 40.903 40.800 -0.110 0.000 0.943 57 D HN 0.245 nan 8.370 nan 0.000 0.488 58 S N -0.290 115.381 115.700 -0.048 0.000 2.362 58 S HA 0.003 4.475 4.470 0.005 0.000 0.221 58 S C 1.986 176.599 174.600 0.021 0.000 1.032 58 S CA 0.315 58.508 58.200 -0.012 0.000 0.973 58 S CB -0.159 63.036 63.200 -0.009 0.000 0.849 58 S HN 0.220 nan 8.310 nan 0.000 0.465 59 L N 1.670 122.909 121.223 0.028 0.000 2.079 59 L HA -0.160 4.182 4.340 0.005 0.000 0.210 59 L C 2.567 179.476 176.870 0.066 0.000 1.081 59 L CA 1.265 56.142 54.840 0.061 0.000 0.752 59 L CB -0.367 41.722 42.059 0.049 0.000 0.896 59 L HN 0.304 nan 8.230 nan 0.000 0.433 60 K N 0.702 121.124 120.400 0.037 0.000 2.063 60 K HA -0.203 4.120 4.320 0.005 0.000 0.208 60 K C 2.019 178.640 176.600 0.033 0.000 1.048 60 K CA 1.562 57.869 56.287 0.033 0.000 0.928 60 K CB -0.077 32.431 32.500 0.014 0.000 0.713 60 K HN 0.285 nan 8.250 nan 0.000 0.442 61 I N 0.693 121.279 120.570 0.027 0.000 2.406 61 I HA -0.202 3.971 4.170 0.005 0.000 0.249 61 I C 2.127 178.256 176.117 0.020 0.000 1.122 61 I CA 0.819 62.133 61.300 0.024 0.000 1.431 61 I CB -0.098 37.916 38.000 0.024 0.000 1.087 61 I HN 0.155 nan 8.210 nan 0.000 0.424 62 I N 0.703 121.291 120.570 0.029 0.000 2.493 62 I HA -0.264 3.908 4.170 0.005 0.000 0.254 62 I C 1.978 178.062 176.117 -0.057 0.000 1.160 62 I CA 1.238 62.539 61.300 0.003 0.000 1.445 62 I CB -0.360 37.670 38.000 0.050 0.000 1.086 62 I HN 0.212 nan 8.210 nan 0.000 0.433 63 D N 1.104 121.521 120.400 0.028 0.000 2.117 63 D HA -0.182 4.461 4.640 0.005 0.000 0.197 63 D C 1.994 178.281 176.300 -0.022 0.000 0.987 63 D CA 1.322 55.349 54.000 0.045 0.000 0.829 63 D CB 0.206 41.078 40.800 0.119 0.000 0.961 63 D HN 0.007 nan 8.370 nan 0.000 0.460 64 K N -0.064 120.330 120.400 -0.009 0.000 2.361 64 K HA 0.321 4.644 4.320 0.005 0.000 0.196 64 K C 0.183 176.768 176.600 -0.025 0.000 1.039 64 K CA 0.146 56.426 56.287 -0.011 0.000 1.001 64 K CB 0.408 32.910 32.500 0.003 0.000 0.795 64 K HN 0.086 nan 8.250 nan 0.000 0.495 65 A N 1.126 123.922 122.820 -0.040 0.000 2.371 65 A HA 0.091 4.414 4.320 0.005 0.000 0.257 65 A C 0.314 177.870 177.584 -0.047 0.000 1.089 65 A CA -0.305 51.715 52.037 -0.029 0.000 0.794 65 A CB 0.298 19.286 19.000 -0.020 0.000 1.029 65 A HN 0.129 nan 8.150 nan 0.000 0.488 66 D N 0.660 121.069 120.400 0.016 0.000 2.120 66 D HA 0.053 4.696 4.640 0.005 0.000 0.202 66 D C 0.037 176.348 176.300 0.018 0.000 0.972 66 D CA 1.542 55.576 54.000 0.056 0.000 0.837 66 D CB 0.103 41.045 40.800 0.238 0.000 0.989 66 D HN 0.459 nan 8.370 nan 0.000 0.469 67 I N 0.510 121.097 120.570 0.029 0.000 2.569 67 I HA 0.238 4.411 4.170 0.005 0.000 0.296 67 I C -0.545 175.604 176.117 0.053 0.000 1.028 67 I CA -0.519 60.809 61.300 0.047 0.000 1.082 67 I CB 2.798 40.832 38.000 0.058 0.000 1.264 67 I HN -0.215 nan 8.210 nan 0.000 0.429 68 I N 6.582 127.186 120.570 0.055 0.000 2.328 68 I HA 0.342 4.515 4.170 0.005 0.000 0.287 68 I C -0.776 175.424 176.117 0.139 0.000 1.012 68 I CA -0.430 60.911 61.300 0.069 0.000 1.195 68 I CB 0.884 38.895 38.000 0.019 0.000 1.350 68 I HN 0.252 nan 8.210 nan 0.000 0.464 69 L N 8.429 129.760 121.223 0.180 0.000 2.272 69 L HA 0.521 4.864 4.340 0.005 0.000 0.289 69 L C -0.540 176.479 176.870 0.248 0.000 1.032 69 L CA -0.450 54.529 54.840 0.231 0.000 0.810 69 L CB 1.031 43.236 42.059 0.244 0.000 1.205 69 L HN 0.668 nan 8.230 nan 0.000 0.422 70 K N 3.004 123.568 120.400 0.273 0.000 2.508 70 K HA 0.747 5.070 4.320 0.005 0.000 0.260 70 K C -0.417 176.316 176.600 0.221 0.000 0.949 70 K CA -0.885 55.524 56.287 0.205 0.000 0.834 70 K CB 1.942 34.504 32.500 0.103 0.000 1.365 70 K HN 0.469 nan 8.250 nan 0.000 0.437 71 G N 0.832 109.646 108.800 0.024 0.000 2.532 71 G HA2 0.488 4.451 3.960 0.005 0.000 0.291 71 G HA3 0.488 4.451 3.960 0.005 0.000 0.291 71 G C -2.457 172.412 174.900 -0.052 0.000 1.349 71 G CA -1.624 43.416 45.100 -0.099 0.000 1.038 71 G HN 0.521 nan 8.290 nan 0.000 0.518 72 P HA 0.263 nan 4.420 nan 0.000 0.271 72 P C -0.649 176.614 177.300 -0.061 0.000 1.218 72 P CA -0.123 62.930 63.100 -0.079 0.000 0.780 72 P CB 1.626 33.296 31.700 -0.050 0.000 0.901 73 V N 2.477 122.366 119.914 -0.042 0.000 2.667 73 V HA 0.506 4.629 4.120 0.005 0.000 0.308 73 V C 1.273 177.373 176.094 0.009 0.000 1.048 73 V CA -0.083 62.213 62.300 -0.007 0.000 0.928 73 V CB 1.620 33.451 31.823 0.014 0.000 1.004 73 V HN 0.825 nan 8.190 nan 0.000 0.444 74 G N 1.375 110.224 108.800 0.081 0.000 2.935 74 G HA2 0.090 4.053 3.960 0.005 0.000 0.157 74 G HA3 0.090 4.053 3.960 0.005 0.000 0.157 74 G C 0.773 175.774 174.900 0.168 0.000 1.712 74 G CA 0.077 45.302 45.100 0.210 0.000 1.071 74 G HN 0.659 nan 8.290 nan 0.000 0.539 75 E N 0.407 120.719 120.200 0.186 0.000 2.204 75 E HA -0.069 4.284 4.350 0.005 0.000 0.195 75 E C 2.381 179.017 176.600 0.062 0.000 0.990 75 E CA 0.952 57.413 56.400 0.102 0.000 0.821 75 E CB -0.228 29.510 29.700 0.064 0.000 0.750 75 E HN 0.217 nan 8.360 nan 0.000 0.477 76 S N 0.675 116.413 115.700 0.063 0.000 2.679 76 S HA 0.265 4.737 4.470 0.005 0.000 0.233 76 S C 1.508 176.128 174.600 0.033 0.000 0.951 76 S CA 0.279 58.505 58.200 0.042 0.000 0.973 76 S CB 0.366 63.593 63.200 0.046 0.000 0.778 76 S HN 0.286 nan 8.310 nan 0.000 0.477 77 A N 1.805 124.643 122.820 0.030 0.000 1.930 77 A HA 0.124 4.446 4.320 0.005 0.000 0.217 77 A C 2.250 179.834 177.584 0.001 0.000 1.175 77 A CA 1.427 53.472 52.037 0.014 0.000 0.627 77 A CB -0.778 18.227 19.000 0.007 0.000 0.815 77 A HN 0.581 nan 8.150 nan 0.000 0.443 78 A N -0.576 122.242 122.820 -0.003 0.000 2.168 78 A HA 0.014 4.337 4.320 0.005 0.000 0.215 78 A C 1.378 178.954 177.584 -0.014 0.000 1.152 78 A CA 1.593 53.620 52.037 -0.018 0.000 0.716 78 A CB -0.383 18.602 19.000 -0.025 0.000 0.794 78 A HN 0.502 nan 8.150 nan 0.000 0.465 79 D N -1.907 118.492 120.400 -0.001 0.000 2.355 79 D HA 0.087 4.729 4.640 0.005 0.000 0.206 79 D C 1.645 177.948 176.300 0.005 0.000 1.010 79 D CA 0.697 54.698 54.000 0.001 0.000 0.875 79 D CB 0.441 41.246 40.800 0.008 0.000 0.966 79 D HN 0.201 nan 8.370 nan 0.000 0.512 80 V N -0.203 119.717 119.914 0.010 0.000 2.391 80 V HA -0.095 4.028 4.120 0.005 0.000 0.237 80 V C 1.981 178.083 176.094 0.014 0.000 1.046 80 V CA 0.814 63.125 62.300 0.018 0.000 1.053 80 V CB -0.175 31.665 31.823 0.028 0.000 0.704 80 V HN -0.000 nan 8.190 nan 0.000 0.475 81 V N 0.638 120.555 119.914 0.006 0.000 2.252 81 V HA -0.238 3.885 4.120 0.005 0.000 0.249 81 V C 2.544 178.635 176.094 -0.005 0.000 1.056 81 V CA 2.418 64.718 62.300 -0.001 0.000 1.022 81 V CB -0.845 30.968 31.823 -0.017 0.000 0.641 81 V HN 0.465 nan 8.190 nan 0.000 0.445 82 V N -0.513 119.392 119.914 -0.016 0.000 2.407 82 V HA -0.257 3.866 4.120 0.005 0.000 0.248 82 V C 2.433 178.517 176.094 -0.017 0.000 1.055 82 V CA 1.987 64.274 62.300 -0.023 0.000 1.049 82 V CB -0.739 31.062 31.823 -0.036 0.000 0.662 82 V HN 0.523 nan 8.190 nan 0.000 0.455 83 K N -0.174 120.217 120.400 -0.015 0.000 2.057 83 K HA -0.045 4.278 4.320 0.005 0.000 0.206 83 K C 2.101 178.678 176.600 -0.039 0.000 1.050 83 K CA 1.237 57.508 56.287 -0.027 0.000 0.935 83 K CB -0.257 32.229 32.500 -0.023 0.000 0.715 83 K HN 0.362 nan 8.250 nan 0.000 0.439 84 L N 0.493 121.719 121.223 0.004 0.000 2.201 84 L HA -0.120 4.223 4.340 0.005 0.000 0.212 84 L C 2.608 179.531 176.870 0.088 0.000 1.105 84 L CA 0.902 55.782 54.840 0.065 0.000 0.775 84 L CB -0.324 41.825 42.059 0.150 0.000 0.913 84 L HN 0.190 nan 8.230 nan 0.000 0.440 85 R N 0.024 120.549 120.500 0.041 0.000 2.189 85 R HA -0.124 4.218 4.340 0.005 0.000 0.218 85 R C 2.073 178.393 176.300 0.034 0.000 1.074 85 R CA 1.011 57.135 56.100 0.040 0.000 0.991 85 R CB 0.108 30.413 30.300 0.008 0.000 0.883 85 R HN 0.457 nan 8.270 nan 0.000 0.457 86 Q N 0.146 119.944 119.800 -0.004 0.000 2.204 86 Q HA -0.000 4.342 4.340 0.005 0.000 0.198 86 Q C 2.147 178.118 176.000 -0.048 0.000 0.946 86 Q CA 1.187 56.983 55.803 -0.012 0.000 0.859 86 Q CB 0.208 28.932 28.738 -0.022 0.000 0.946 86 Q HN 0.503 nan 8.270 nan 0.000 0.474 87 I N -3.343 117.132 120.570 -0.157 0.000 2.876 87 I HA -0.074 4.099 4.170 0.005 0.000 0.264 87 I C 0.690 176.611 176.117 -0.326 0.000 1.204 87 I CA 0.907 62.033 61.300 -0.289 0.000 1.485 87 I CB 0.019 37.748 38.000 -0.452 0.000 1.103 87 I HN 0.004 nan 8.210 nan 0.000 0.446 88 Y N 1.630 121.947 120.300 0.029 0.000 2.524 88 Y HA 0.247 4.799 4.550 0.005 0.000 0.266 88 Y C 0.148 176.079 175.900 0.051 0.000 1.180 88 Y CA -1.223 56.896 58.100 0.033 0.000 1.244 88 Y CB -0.755 37.714 38.460 0.015 0.000 1.125 88 Y HN 0.244 nan 8.280 nan 0.000 0.524 89 D N 1.026 121.525 120.400 0.166 0.000 2.802 89 D HA -0.247 4.396 4.640 0.005 0.000 0.229 89 D C -0.409 176.012 176.300 0.201 0.000 1.203 89 D CA 0.661 54.772 54.000 0.185 0.000 0.712 89 D CB -0.656 40.267 40.800 0.206 0.000 0.973 89 D HN 0.318 nan 8.370 nan 0.000 0.407 90 M N 2.289 121.955 119.600 0.110 0.000 3.117 90 M HA 0.147 4.629 4.480 0.005 0.000 0.292 90 M C 0.708 176.975 176.300 -0.055 0.000 1.357 90 M CA -0.667 54.616 55.300 -0.029 0.000 1.463 90 M CB 0.159 32.727 32.600 -0.054 0.000 1.105 90 M HN 0.327 nan 8.290 nan 0.000 0.553 91 Y N 0.106 120.419 120.300 0.022 0.000 2.373 91 Y HA 0.362 4.915 4.550 0.005 0.000 0.293 91 Y C 0.855 176.762 175.900 0.013 0.000 1.129 91 Y CA -0.189 57.923 58.100 0.019 0.000 1.226 91 Y CB -0.322 38.152 38.460 0.023 0.000 1.000 91 Y HN 0.470 nan 8.280 nan 0.000 0.549 92 A N 1.808 124.429 122.820 -0.332 0.000 2.269 92 A HA 0.323 4.645 4.320 0.005 0.000 0.302 92 A C -0.803 176.714 177.584 -0.113 0.000 1.266 92 A CA -0.555 51.407 52.037 -0.125 0.000 0.894 92 A CB -0.235 18.661 19.000 -0.173 0.000 1.147 92 A HN 0.463 nan 8.150 nan 0.000 0.537 93 N N 3.168 121.840 118.700 -0.047 0.000 2.485 93 N HA 0.333 5.075 4.740 0.005 0.000 0.243 93 N C -0.758 174.706 175.510 -0.076 0.000 0.987 93 N CA -0.446 52.564 53.050 -0.066 0.000 0.940 93 N CB 0.264 38.729 38.487 -0.037 0.000 1.122 93 N HN 0.400 nan 8.380 nan 0.000 0.509 94 I N 3.170 123.676 120.570 -0.107 0.000 2.342 94 I HA 0.362 4.534 4.170 0.005 0.000 0.291 94 I C 0.383 176.420 176.117 -0.133 0.000 1.010 94 I CA -0.354 60.849 61.300 -0.162 0.000 1.308 94 I CB 0.716 38.582 38.000 -0.223 0.000 1.400 94 I HN 0.359 nan 8.210 nan 0.000 0.488 95 R N 6.990 127.405 120.500 -0.141 0.000 2.487 95 R HA 0.361 4.703 4.340 0.005 0.000 0.288 95 R C -2.642 173.590 176.300 -0.115 0.000 1.394 95 R CA -1.592 54.446 56.100 -0.105 0.000 1.155 95 R CB 1.861 32.112 30.300 -0.082 0.000 1.156 95 R HN 0.352 nan 8.270 nan 0.000 0.553 96 P HA 0.209 nan 4.420 nan 0.000 0.275 96 P C -0.880 176.382 177.300 -0.063 0.000 1.228 96 P CA -0.395 62.649 63.100 -0.093 0.000 0.786 96 P CB 1.379 33.032 31.700 -0.079 0.000 0.927 97 A N 2.973 125.760 122.820 -0.056 0.000 2.483 97 A HA 0.487 4.809 4.320 0.005 0.000 0.308 97 A C -0.264 177.308 177.584 -0.020 0.000 1.291 97 A CA -0.563 51.447 52.037 -0.044 0.000 0.774 97 A CB 0.402 19.365 19.000 -0.061 0.000 1.134 97 A HN 0.496 nan 8.150 nan 0.000 0.471 98 K N 2.153 122.550 120.400 -0.006 0.000 2.507 98 K HA 0.464 4.787 4.320 0.005 0.000 0.252 98 K C -0.287 176.315 176.600 0.002 0.000 0.943 98 K CA -0.322 55.980 56.287 0.024 0.000 0.808 98 K CB 1.302 33.842 32.500 0.068 0.000 1.142 98 K HN 0.677 nan 8.250 nan 0.000 0.426 99 S N 4.200 119.899 115.700 -0.001 0.000 2.549 99 S HA 0.259 4.731 4.470 0.005 0.000 0.283 99 S C 0.396 174.919 174.600 -0.128 0.000 1.320 99 S CA -0.485 57.687 58.200 -0.046 0.000 1.058 99 S CB 0.327 63.520 63.200 -0.012 0.000 0.882 99 S HN 0.481 nan 8.310 nan 0.000 0.498 100 I N 3.874 124.290 120.570 -0.257 0.000 2.339 100 I HA 0.304 4.477 4.170 0.005 0.000 0.290 100 I C -2.110 173.812 176.117 -0.325 0.000 0.994 100 I CA -2.712 58.275 61.300 -0.522 0.000 1.191 100 I CB 1.567 39.101 38.000 -0.777 0.000 1.343 100 I HN 0.432 nan 8.210 nan 0.000 0.458 101 P HA 0.089 nan 4.420 nan 0.000 0.265 101 P C 0.565 177.838 177.300 -0.045 0.000 1.222 101 P CA 0.705 63.743 63.100 -0.103 0.000 0.767 101 P CB 1.011 32.677 31.700 -0.057 0.000 0.801 102 G N 3.725 112.527 108.800 0.003 0.000 3.753 102 G HA2 -0.182 3.780 3.960 0.005 0.000 0.196 102 G HA3 -0.182 3.780 3.960 0.005 0.000 0.196 102 G C -0.270 174.676 174.900 0.076 0.000 1.538 102 G CA -0.159 44.986 45.100 0.075 0.000 1.040 102 G HN 0.577 nan 8.290 nan 0.000 0.427 103 I N 3.505 124.114 120.570 0.064 0.000 2.638 103 I HA 0.486 4.659 4.170 0.005 0.000 0.286 103 I C 0.407 176.537 176.117 0.022 0.000 1.088 103 I CA -0.909 60.424 61.300 0.055 0.000 1.397 103 I CB 0.855 38.877 38.000 0.037 0.000 1.414 103 I HN 0.533 nan 8.210 nan 0.000 0.566 104 D N 3.419 123.836 120.400 0.028 0.000 2.531 104 D HA -0.020 4.623 4.640 0.005 0.000 0.239 104 D C 0.449 176.770 176.300 0.035 0.000 1.144 104 D CA 0.442 54.457 54.000 0.025 0.000 0.869 104 D CB 0.596 41.412 40.800 0.026 0.000 1.160 104 D HN 0.639 nan 8.370 nan 0.000 0.484 105 T N 1.464 116.042 114.554 0.039 0.000 3.085 105 T HA -0.041 4.312 4.350 0.005 0.000 0.241 105 T C 0.898 175.672 174.700 0.122 0.000 0.988 105 T CA 0.679 62.825 62.100 0.077 0.000 1.117 105 T CB -0.361 68.544 68.868 0.061 0.000 0.978 105 T HN 0.792 nan 8.240 nan 0.000 0.454 106 K N -0.375 120.041 120.400 0.026 0.000 3.104 106 K HA -0.264 4.059 4.320 0.005 0.000 0.285 106 K C -0.378 176.039 176.600 -0.305 0.000 1.136 106 K CA 1.938 58.162 56.287 -0.105 0.000 0.842 106 K CB -2.204 30.218 32.500 -0.130 0.000 1.217 106 K HN 0.592 nan 8.250 nan 0.000 0.467 107 Y N -0.777 119.525 120.300 0.004 0.000 2.729 107 Y HA 0.279 4.832 4.550 0.005 0.000 0.266 107 Y C 1.318 177.224 175.900 0.010 0.000 1.064 107 Y CA 0.400 58.505 58.100 0.008 0.000 1.251 107 Y CB 1.937 40.404 38.460 0.012 0.000 1.379 107 Y HN 0.613 nan 8.280 nan 0.000 0.569 108 G N 0.999 109.860 108.800 0.101 0.000 2.545 108 G HA2 -0.236 3.727 3.960 0.005 0.000 0.216 108 G HA3 -0.236 3.727 3.960 0.005 0.000 0.216 108 G C -0.870 174.071 174.900 0.069 0.000 1.314 108 G CA -0.774 44.367 45.100 0.068 0.000 0.906 108 G HN 0.072 nan 8.290 nan 0.000 0.563 109 N N 0.962 119.696 118.700 0.055 0.000 2.439 109 N HA 0.486 5.229 4.740 0.005 0.000 0.249 109 N C 0.258 175.802 175.510 0.057 0.000 1.003 109 N CA 0.461 53.541 53.050 0.050 0.000 0.942 109 N CB 1.469 39.982 38.487 0.043 0.000 1.115 109 N HN 1.276 nan 8.380 nan 0.000 0.505 110 V N -0.229 119.717 119.914 0.054 0.000 2.581 110 V HA 0.594 4.717 4.120 0.005 0.000 0.303 110 V C -0.378 175.743 176.094 0.045 0.000 1.041 110 V CA -0.670 61.662 62.300 0.053 0.000 0.907 110 V CB 2.284 34.134 31.823 0.046 0.000 0.994 110 V HN 0.396 nan 8.190 nan 0.000 0.442 111 D N 3.985 124.414 120.400 0.049 0.000 2.468 111 D HA 0.450 5.092 4.640 0.005 0.000 0.272 111 D C -0.837 175.484 176.300 0.036 0.000 1.221 111 D CA -0.103 53.922 54.000 0.041 0.000 0.860 111 D CB 0.663 41.491 40.800 0.046 0.000 1.190 111 D HN 0.685 nan 8.370 nan 0.000 0.509 112 I N 2.034 122.611 120.570 0.012 0.000 2.441 112 I HA 0.318 4.491 4.170 0.005 0.000 0.295 112 I C -0.503 175.586 176.117 -0.047 0.000 0.994 112 I CA -0.905 60.391 61.300 -0.007 0.000 1.144 112 I CB 2.494 40.469 38.000 -0.043 0.000 1.314 112 I HN 0.097 nan 8.210 nan 0.000 0.445 113 L N 7.905 129.093 121.223 -0.058 0.000 2.345 113 L HA 0.552 4.895 4.340 0.005 0.000 0.274 113 L C -0.703 176.093 176.870 -0.124 0.000 0.999 113 L CA -0.388 54.385 54.840 -0.113 0.000 0.849 113 L CB 1.187 43.172 42.059 -0.124 0.000 1.220 113 L HN 0.520 nan 8.230 nan 0.000 0.422 114 I N 5.318 125.805 120.570 -0.138 0.000 2.342 114 I HA 0.296 4.469 4.170 0.005 0.000 0.291 114 I C -0.135 175.916 176.117 -0.110 0.000 1.010 114 I CA -0.550 60.680 61.300 -0.116 0.000 1.308 114 I CB 1.810 39.742 38.000 -0.113 0.000 1.400 114 I HN 0.216 nan 8.210 nan 0.000 0.488 115 V N 7.502 127.382 119.914 -0.056 0.000 2.357 115 V HA 0.415 4.538 4.120 0.005 0.000 0.284 115 V C 0.061 176.177 176.094 0.037 0.000 1.018 115 V CA -0.634 61.654 62.300 -0.020 0.000 0.841 115 V CB 1.510 33.357 31.823 0.039 0.000 0.991 115 V HN 0.664 nan 8.190 nan 0.000 0.437 116 R N 3.665 124.179 120.500 0.024 0.000 2.387 116 R HA 0.355 4.697 4.340 0.005 0.000 0.314 116 R C -0.258 176.080 176.300 0.062 0.000 0.958 116 R CA -0.633 55.487 56.100 0.034 0.000 0.846 116 R CB 1.400 31.699 30.300 -0.001 0.000 1.147 116 R HN 0.686 nan 8.270 nan 0.000 0.447 117 E N 2.922 123.168 120.200 0.076 0.000 2.376 117 E HA -0.073 4.280 4.350 0.005 0.000 0.266 117 E C -0.771 175.856 176.600 0.046 0.000 1.009 117 E CA 0.357 56.814 56.400 0.095 0.000 0.902 117 E CB 0.734 30.485 29.700 0.083 0.000 0.972 117 E HN 0.524 nan 8.360 nan 0.000 0.439 118 N N 2.312 121.062 118.700 0.084 0.000 2.497 118 N HA 0.066 4.808 4.740 0.005 0.000 0.284 118 N C 0.035 175.590 175.510 0.075 0.000 1.459 118 N CA 0.322 53.413 53.050 0.068 0.000 0.899 118 N CB 0.454 38.971 38.487 0.050 0.000 1.316 118 N HN 0.495 nan 8.380 nan 0.000 0.500 119 T N -4.532 110.058 114.554 0.061 0.000 3.098 119 T HA 0.155 4.508 4.350 0.005 0.000 0.256 119 T C 0.694 175.389 174.700 -0.008 0.000 0.921 119 T CA -0.129 61.999 62.100 0.047 0.000 0.916 119 T CB 0.397 69.318 68.868 0.088 0.000 1.246 119 T HN 0.277 nan 8.240 nan 0.000 0.511 120 E N 0.879 121.063 120.200 -0.027 0.000 3.010 120 E HA 0.568 4.920 4.350 0.005 0.000 0.199 120 E C -0.354 176.163 176.600 -0.138 0.000 0.698 120 E CA -0.414 55.940 56.400 -0.077 0.000 1.360 120 E CB 0.278 29.958 29.700 -0.034 0.000 1.860 120 E HN 0.005 nan 8.360 nan 0.000 0.376 121 D N -0.832 119.473 120.400 -0.158 0.000 3.632 121 D HA -0.226 4.417 4.640 0.005 0.000 0.193 121 D C 0.639 176.814 176.300 -0.208 0.000 1.293 121 D CA 1.542 55.401 54.000 -0.235 0.000 1.100 121 D CB -1.078 39.495 40.800 -0.379 0.000 0.619 121 D HN 0.434 nan 8.370 nan 0.000 0.733 122 L N 0.310 121.376 121.223 -0.262 0.000 2.592 122 L HA 0.033 4.376 4.340 0.005 0.000 0.227 122 L C 1.419 178.290 176.870 0.001 0.000 1.127 122 L CA 0.069 54.824 54.840 -0.141 0.000 0.884 122 L CB -0.152 41.820 42.059 -0.145 0.000 1.065 122 L HN 0.332 nan 8.230 nan 0.000 0.457 123 Y N 0.429 120.634 120.300 -0.158 0.000 2.490 123 Y HA -0.014 4.539 4.550 0.005 0.000 0.281 123 Y C 2.031 177.820 175.900 -0.185 0.000 1.174 123 Y CA -0.158 57.856 58.100 -0.145 0.000 1.295 123 Y CB -0.372 38.016 38.460 -0.120 0.000 1.062 123 Y HN 0.283 nan 8.280 nan 0.000 0.522 124 K N -0.628 119.687 120.400 -0.143 0.000 2.487 124 K HA 0.226 4.548 4.320 0.005 0.000 0.192 124 K C 1.219 177.574 176.600 -0.408 0.000 1.027 124 K CA 0.725 56.789 56.287 -0.372 0.000 1.054 124 K CB -0.140 31.939 32.500 -0.702 0.000 0.824 124 K HN 0.155 nan 8.250 nan 0.000 0.510 125 G N 1.784 110.479 108.800 -0.176 0.000 2.221 125 G HA2 -0.221 3.742 3.960 0.005 0.000 0.265 125 G HA3 -0.221 3.742 3.960 0.005 0.000 0.265 125 G C -0.421 174.568 174.900 0.148 0.000 1.041 125 G CA -0.282 44.802 45.100 -0.027 0.000 0.807 125 G HN 0.312 nan 8.290 nan 0.000 0.502 126 F N 1.888 121.812 119.950 -0.043 0.000 2.626 126 F HA 0.406 4.935 4.527 0.004 0.000 0.353 126 F C 0.955 176.697 175.800 -0.096 0.000 1.230 126 F CA -0.877 57.091 58.000 -0.053 0.000 1.298 126 F CB -0.344 38.663 39.000 0.013 0.000 1.670 126 F HN 0.573 nan 8.300 nan 0.000 0.633 127 E N 0.407 120.551 120.200 -0.093 0.000 2.356 127 E HA 0.680 5.033 4.350 0.005 0.000 0.275 127 E C -1.671 174.641 176.600 -0.480 0.000 0.904 127 E CA -0.944 55.368 56.400 -0.146 0.000 0.757 127 E CB 2.420 32.094 29.700 -0.044 0.000 1.232 127 E HN 0.369 nan 8.360 nan 0.000 0.442 128 H N 0.242 119.337 119.070 0.040 0.000 3.008 128 H HA 0.441 5.000 4.556 0.004 0.000 0.354 128 H C -0.878 174.460 175.328 0.018 0.000 1.252 128 H CA -0.753 55.309 56.048 0.023 0.000 1.117 128 H CB 1.714 31.482 29.762 0.010 0.000 1.857 128 H HN 0.400 nan 8.280 nan 0.000 0.547 129 I N 2.777 123.437 120.570 0.150 0.000 2.291 129 I HA 0.040 4.213 4.170 0.005 0.000 0.292 129 I C 1.263 177.424 176.117 0.073 0.000 1.064 129 I CA -0.325 61.025 61.300 0.083 0.000 1.269 129 I CB 0.952 38.986 38.000 0.056 0.000 1.418 129 I HN 0.523 nan 8.210 nan 0.000 0.485 130 V N 1.946 121.895 119.914 0.057 0.000 2.535 130 V HA 0.087 4.210 4.120 0.005 0.000 0.246 130 V C 0.826 176.932 176.094 0.018 0.000 1.045 130 V CA 0.797 63.117 62.300 0.033 0.000 1.058 130 V CB 0.173 32.014 31.823 0.029 0.000 0.689 130 V HN 0.665 nan 8.190 nan 0.000 0.461 131 S N -0.883 114.830 115.700 0.020 0.000 2.671 131 S HA 0.408 4.881 4.470 0.005 0.000 0.277 131 S C -1.409 173.200 174.600 0.015 0.000 1.165 131 S CA -0.432 57.776 58.200 0.014 0.000 0.822 131 S CB 1.576 64.782 63.200 0.011 0.000 1.150 131 S HN 0.534 nan 8.310 nan 0.000 0.479 132 D N 0.893 121.300 120.400 0.012 0.000 2.520 132 D HA 0.388 5.031 4.640 0.005 0.000 0.243 132 D C 1.251 177.558 176.300 0.012 0.000 1.160 132 D CA 2.098 56.105 54.000 0.011 0.000 0.877 132 D CB -0.009 40.796 40.800 0.008 0.000 1.150 132 D HN 1.090 nan 8.370 nan 0.000 0.494 133 G N 2.663 111.471 108.800 0.014 0.000 2.225 133 G HA2 -0.189 3.774 3.960 0.005 0.000 0.267 133 G HA3 -0.189 3.774 3.960 0.005 0.000 0.267 133 G C -0.073 174.836 174.900 0.015 0.000 1.024 133 G CA 0.356 45.464 45.100 0.013 0.000 0.784 133 G HN 0.604 nan 8.290 nan 0.000 0.507 134 V N -0.284 119.641 119.914 0.019 0.000 2.482 134 V HA 0.805 4.928 4.120 0.005 0.000 0.295 134 V C 0.304 176.415 176.094 0.029 0.000 1.026 134 V CA -0.395 61.917 62.300 0.021 0.000 0.856 134 V CB 1.521 33.356 31.823 0.019 0.000 1.001 134 V HN 1.178 nan 8.190 nan 0.000 0.424 135 A N 4.509 127.346 122.820 0.029 0.000 2.340 135 A HA 0.961 5.284 4.320 0.005 0.000 0.331 135 A C -0.943 176.665 177.584 0.039 0.000 1.140 135 A CA -0.655 51.404 52.037 0.036 0.000 0.801 135 A CB 1.912 20.929 19.000 0.027 0.000 1.234 135 A HN 0.709 nan 8.150 nan 0.000 0.469 136 V N 1.411 121.357 119.914 0.054 0.000 2.525 136 V HA 0.664 4.787 4.120 0.005 0.000 0.299 136 V C 0.571 176.703 176.094 0.063 0.000 1.034 136 V CA -0.140 62.195 62.300 0.058 0.000 0.863 136 V CB 1.746 33.610 31.823 0.069 0.000 0.999 136 V HN 1.234 nan 8.190 nan 0.000 0.423 137 G N 3.987 112.817 108.800 0.050 0.000 2.400 137 G HA2 0.714 4.677 3.960 0.005 0.000 0.333 137 G HA3 0.714 4.677 3.960 0.005 0.000 0.333 137 G C -0.804 174.136 174.900 0.067 0.000 1.143 137 G CA -0.748 44.384 45.100 0.054 0.000 0.914 137 G HN 0.542 nan 8.290 nan 0.000 0.480 138 M N 1.577 121.237 119.600 0.099 0.000 2.149 138 M HA 0.304 4.786 4.480 0.005 0.000 0.342 138 M C -0.035 176.300 176.300 0.060 0.000 1.068 138 M CA -0.536 54.827 55.300 0.104 0.000 0.991 138 M CB 2.070 34.781 32.600 0.185 0.000 1.596 138 M HN 0.442 nan 8.290 nan 0.000 0.439 139 K N 4.675 125.088 120.400 0.020 0.000 2.248 139 K HA 0.539 4.861 4.320 0.005 0.000 0.281 139 K C -1.436 175.160 176.600 -0.007 0.000 1.054 139 K CA -0.302 55.967 56.287 -0.029 0.000 0.903 139 K CB 0.651 33.118 32.500 -0.054 0.000 1.077 139 K HN 0.653 nan 8.250 nan 0.000 0.474 140 I N 6.092 126.649 120.570 -0.021 0.000 2.355 140 I HA 0.298 4.471 4.170 0.005 0.000 0.288 140 I C -0.559 175.553 176.117 -0.007 0.000 0.999 140 I CA -0.718 60.589 61.300 0.011 0.000 1.163 140 I CB 1.381 39.406 38.000 0.041 0.000 1.316 140 I HN 0.450 nan 8.210 nan 0.000 0.454 141 I N 5.693 126.275 120.570 0.020 0.000 2.418 141 I HA 0.348 4.521 4.170 0.005 0.000 0.287 141 I C 0.237 176.402 176.117 0.079 0.000 1.008 141 I CA -0.354 60.974 61.300 0.046 0.000 1.104 141 I CB 1.773 39.805 38.000 0.054 0.000 1.264 141 I HN 0.540 nan 8.210 nan 0.000 0.438 142 T N 2.230 116.844 114.554 0.100 0.000 2.918 142 T HA 0.461 4.814 4.350 0.005 0.000 0.286 142 T C 0.935 175.707 174.700 0.119 0.000 1.026 142 T CA -0.733 61.434 62.100 0.112 0.000 1.031 142 T CB 2.506 71.455 68.868 0.136 0.000 1.046 142 T HN 0.560 nan 8.240 nan 0.000 0.479 143 R N 0.693 121.256 120.500 0.104 0.000 2.091 143 R HA -0.041 4.302 4.340 0.005 0.000 0.238 143 R C 1.838 178.189 176.300 0.084 0.000 1.136 143 R CA 1.720 57.865 56.100 0.076 0.000 0.959 143 R CB -1.048 29.294 30.300 0.070 0.000 0.856 143 R HN 0.737 nan 8.270 nan 0.000 0.437 144 F N 0.460 120.400 119.950 -0.018 0.000 2.051 144 F HA -0.085 4.445 4.527 0.004 0.000 0.296 144 F C 2.058 177.819 175.800 -0.064 0.000 1.122 144 F CA 1.887 59.861 58.000 -0.042 0.000 1.201 144 F CB -0.816 38.160 39.000 -0.040 0.000 0.978 144 F HN 0.127 nan 8.300 nan 0.000 0.472 145 A N -0.772 122.022 122.820 -0.044 0.000 1.933 145 A HA -0.131 4.191 4.320 0.005 0.000 0.218 145 A C 2.321 179.839 177.584 -0.110 0.000 1.175 145 A CA 1.907 53.858 52.037 -0.144 0.000 0.628 145 A CB -1.184 17.844 19.000 0.047 0.000 0.814 145 A HN 0.455 nan 8.150 nan 0.000 0.444 146 S N -0.337 115.359 115.700 -0.006 0.000 2.383 146 S HA -0.124 4.349 4.470 0.005 0.000 0.227 146 S C 1.807 176.330 174.600 -0.129 0.000 1.026 146 S CA 1.369 59.577 58.200 0.013 0.000 0.981 146 S CB -0.236 62.991 63.200 0.045 0.000 0.818 146 S HN 0.716 nan 8.310 nan 0.000 0.472 147 E N 0.861 120.965 120.200 -0.161 0.000 2.106 147 E HA -0.039 4.313 4.350 0.005 0.000 0.192 147 E C 2.344 178.832 176.600 -0.188 0.000 0.984 147 E CA 0.507 56.807 56.400 -0.167 0.000 0.806 147 E CB -0.064 29.545 29.700 -0.152 0.000 0.750 147 E HN 0.320 nan 8.360 nan 0.000 0.458 148 R N 0.387 120.700 120.500 -0.312 0.000 2.081 148 R HA -0.118 4.225 4.340 0.005 0.000 0.235 148 R C 2.324 178.574 176.300 -0.083 0.000 1.131 148 R CA 0.879 56.772 56.100 -0.344 0.000 0.960 148 R CB -0.253 29.583 30.300 -0.773 0.000 0.856 148 R HN 0.135 nan 8.270 nan 0.000 0.436 149 I N 0.585 121.144 120.570 -0.019 0.000 2.546 149 I HA -0.103 4.070 4.170 0.005 0.000 0.255 149 I C 1.995 178.175 176.117 0.105 0.000 1.163 149 I CA 0.850 62.234 61.300 0.140 0.000 1.457 149 I CB -0.129 37.990 38.000 0.200 0.000 1.092 149 I HN 0.063 nan 8.210 nan 0.000 0.434 150 A N -0.252 122.578 122.820 0.017 0.000 1.968 150 A HA -0.144 4.179 4.320 0.005 0.000 0.217 150 A C 2.291 179.895 177.584 0.034 0.000 1.169 150 A CA 1.243 53.284 52.037 0.008 0.000 0.638 150 A CB -0.421 18.536 19.000 -0.071 0.000 0.812 150 A HN 0.377 nan 8.150 nan 0.000 0.446 151 K N -0.404 120.007 120.400 0.018 0.000 2.097 151 K HA -0.017 4.306 4.320 0.005 0.000 0.205 151 K C 1.716 178.358 176.600 0.070 0.000 1.050 151 K CA 1.227 57.529 56.287 0.025 0.000 0.938 151 K CB -0.184 32.315 32.500 -0.001 0.000 0.718 151 K HN 0.283 nan 8.250 nan 0.000 0.442 152 V N 0.623 120.612 119.914 0.126 0.000 2.515 152 V HA -0.139 3.984 4.120 0.005 0.000 0.250 152 V C 2.258 178.506 176.094 0.256 0.000 1.058 152 V CA 2.085 64.495 62.300 0.183 0.000 1.064 152 V CB -0.675 31.297 31.823 0.248 0.000 0.675 152 V HN 0.480 nan 8.190 nan 0.000 0.461 153 G N -0.671 108.253 108.800 0.207 0.000 2.432 153 G HA2 -0.201 3.762 3.960 0.005 0.000 0.219 153 G HA3 -0.201 3.762 3.960 0.005 0.000 0.219 153 G C 1.608 176.619 174.900 0.186 0.000 1.135 153 G CA 0.745 45.971 45.100 0.210 0.000 0.767 153 G HN 0.437 nan 8.290 nan 0.000 0.550 154 L N 0.302 121.599 121.223 0.124 0.000 2.027 154 L HA -0.061 4.282 4.340 0.005 0.000 0.206 154 L C 2.624 179.534 176.870 0.067 0.000 1.074 154 L CA 1.074 55.965 54.840 0.086 0.000 0.745 154 L CB -0.343 41.744 42.059 0.046 0.000 0.898 154 L HN 0.143 nan 8.230 nan 0.000 0.433 155 N N 0.085 118.800 118.700 0.025 0.000 2.061 155 N HA -0.233 4.510 4.740 0.005 0.000 0.193 155 N C 1.666 177.125 175.510 -0.085 0.000 1.030 155 N CA 1.651 54.655 53.050 -0.076 0.000 0.856 155 N CB -0.591 37.776 38.487 -0.200 0.000 1.023 155 N HN 0.247 nan 8.380 nan 0.000 0.424 156 F N 1.170 121.149 119.950 0.048 0.000 2.186 156 F HA 0.038 4.568 4.527 0.004 0.000 0.299 156 F C 2.378 178.203 175.800 0.042 0.000 1.090 156 F CA 0.801 58.828 58.000 0.045 0.000 1.307 156 F CB -0.678 38.347 39.000 0.041 0.000 1.019 156 F HN 0.012 nan 8.300 nan 0.000 0.489 157 A N -0.263 122.692 122.820 0.226 0.000 1.902 157 A HA -0.152 4.171 4.320 0.005 0.000 0.217 157 A C 2.065 179.711 177.584 0.104 0.000 1.181 157 A CA 1.298 53.423 52.037 0.147 0.000 0.623 157 A CB -1.022 18.053 19.000 0.126 0.000 0.818 157 A HN 0.258 nan 8.150 nan 0.000 0.443 158 L N -0.011 121.261 121.223 0.082 0.000 2.187 158 L HA -0.122 4.221 4.340 0.005 0.000 0.213 158 L C 2.339 179.241 176.870 0.052 0.000 1.100 158 L CA 2.215 57.087 54.840 0.055 0.000 0.765 158 L CB -0.507 41.574 42.059 0.036 0.000 0.904 158 L HN 0.683 nan 8.230 nan 0.000 0.437 159 R N -2.483 118.055 120.500 0.063 0.000 2.546 159 R HA 0.278 4.621 4.340 0.005 0.000 0.320 159 R C 1.052 177.390 176.300 0.064 0.000 1.021 159 R CA -0.141 55.992 56.100 0.054 0.000 1.088 159 R CB 0.361 30.690 30.300 0.049 0.000 1.278 159 R HN 0.140 nan 8.270 nan 0.000 0.557 160 R N 0.164 120.710 120.500 0.077 0.000 2.624 160 R HA 0.408 4.750 4.340 0.005 0.000 0.104 160 R C 0.504 176.836 176.300 0.052 0.000 1.178 160 R CA -0.738 55.404 56.100 0.069 0.000 0.986 160 R CB 0.269 30.626 30.300 0.094 0.000 0.855 160 R HN -0.042 nan 8.270 nan 0.000 0.386 161 R N 1.124 121.657 120.500 0.055 0.000 2.466 161 R HA 0.203 4.546 4.340 0.005 0.000 0.279 161 R C -0.530 175.798 176.300 0.046 0.000 0.976 161 R CA 0.052 56.178 56.100 0.043 0.000 1.081 161 R CB 0.207 30.531 30.300 0.039 0.000 1.215 161 R HN 0.332 nan 8.270 nan 0.000 0.546 162 K N 0.744 121.178 120.400 0.057 0.000 3.012 162 K HA -0.261 4.062 4.320 0.005 0.000 0.259 162 K C -0.395 176.242 176.600 0.061 0.000 0.989 162 K CA 0.967 57.289 56.287 0.058 0.000 0.728 162 K CB -1.073 31.454 32.500 0.045 0.000 1.260 162 K HN 0.183 nan 8.250 nan 0.000 0.480 163 K N 1.100 121.540 120.400 0.066 0.000 2.463 163 K HA 0.434 4.757 4.320 0.005 0.000 0.255 163 K C -0.976 175.669 176.600 0.076 0.000 0.942 163 K CA -0.728 55.596 56.287 0.062 0.000 0.814 163 K CB 1.704 34.229 32.500 0.042 0.000 1.122 163 K HN -0.003 nan 8.250 nan 0.000 0.425 164 V N 2.419 122.378 119.914 0.076 0.000 2.680 164 V HA 0.489 4.612 4.120 0.005 0.000 0.309 164 V C -0.656 175.419 176.094 -0.031 0.000 1.052 164 V CA -0.752 61.591 62.300 0.071 0.000 0.908 164 V CB 2.198 34.105 31.823 0.140 0.000 1.001 164 V HN 0.834 nan 8.190 nan 0.000 0.431 165 T N 2.362 116.906 114.554 -0.018 0.000 2.847 165 T HA 0.226 4.579 4.350 0.005 0.000 0.291 165 T C -0.604 174.061 174.700 -0.058 0.000 0.998 165 T CA -0.228 61.819 62.100 -0.087 0.000 0.967 165 T CB 1.079 70.007 68.868 0.098 0.000 0.954 165 T HN 0.804 nan 8.240 nan 0.000 0.441 166 c N 5.435 123.949 118.600 -0.144 0.000 2.464 166 c HA 0.581 5.154 4.570 0.005 0.000 0.370 166 c C 0.302 174.438 174.090 0.078 0.000 1.267 166 c CA -0.272 56.105 56.329 0.080 0.000 1.781 166 c CB -1.545 41.077 42.510 0.186 0.000 2.431 166 c HN 0.700 nan 8.230 nan 0.000 0.556 167 V N 7.811 127.805 119.914 0.135 0.000 2.407 167 V HA 0.553 4.676 4.120 0.005 0.000 0.278 167 V C 0.111 176.273 176.094 0.114 0.000 1.037 167 V CA 0.087 62.389 62.300 0.004 0.000 0.900 167 V CB 1.116 32.913 31.823 -0.043 0.000 0.983 167 V HN 1.076 nan 8.190 nan 0.000 0.459 168 H N 3.303 122.405 119.070 0.053 0.000 3.054 168 H HA 0.734 5.293 4.556 0.005 0.000 0.271 168 H C -0.741 174.566 175.328 -0.034 0.000 1.551 168 H CA -1.202 54.882 56.048 0.059 0.000 1.196 168 H CB 1.368 31.311 29.762 0.302 0.000 1.867 168 H HN 0.267 nan 8.280 nan 0.000 0.637 169 K N -0.625 120.001 120.400 0.377 0.000 3.365 169 K HA 0.591 4.914 4.320 0.005 0.000 0.187 169 K C 0.291 177.015 176.600 0.207 0.000 1.062 169 K CA 0.371 56.756 56.287 0.163 0.000 0.882 169 K CB 0.120 32.599 32.500 -0.035 0.000 0.750 169 K HN 0.704 nan 8.250 nan 0.000 0.479 170 A N 0.537 123.618 122.820 0.435 0.000 2.178 170 A HA -0.172 4.150 4.320 0.005 0.000 0.218 170 A C 1.515 179.161 177.584 0.103 0.000 1.157 170 A CA 1.553 53.695 52.037 0.175 0.000 0.689 170 A CB -0.905 18.108 19.000 0.022 0.000 0.787 170 A HN 0.781 nan 8.150 nan 0.000 0.465 171 N N -1.024 117.658 118.700 -0.030 0.000 2.331 171 N HA -0.071 4.672 4.740 0.005 0.000 0.180 171 N C 1.102 176.550 175.510 -0.103 0.000 1.019 171 N CA 1.333 54.299 53.050 -0.141 0.000 0.881 171 N CB -0.086 38.110 38.487 -0.485 0.000 0.972 171 N HN 0.185 nan 8.380 nan 0.000 0.435 172 V N 0.248 120.103 119.914 -0.099 0.000 2.908 172 V HA 0.172 4.295 4.120 0.005 0.000 0.240 172 V C 0.923 177.012 176.094 -0.008 0.000 1.117 172 V CA 0.552 62.820 62.300 -0.053 0.000 1.133 172 V CB -0.006 31.779 31.823 -0.063 0.000 0.857 172 V HN 0.263 nan 8.190 nan 0.000 0.478 173 M N 0.967 120.577 119.600 0.017 0.000 3.117 173 M HA 0.319 4.802 4.480 0.005 0.000 0.292 173 M C 1.134 177.457 176.300 0.040 0.000 1.357 173 M CA -0.235 55.086 55.300 0.036 0.000 1.463 173 M CB 0.657 33.292 32.600 0.058 0.000 1.105 173 M HN 0.114 nan 8.290 nan 0.000 0.553 174 R N 0.773 121.290 120.500 0.028 0.000 2.103 174 R HA -0.143 4.200 4.340 0.005 0.000 0.242 174 R C 1.557 177.875 176.300 0.029 0.000 1.142 174 R CA 1.572 57.690 56.100 0.029 0.000 0.960 174 R CB -0.319 29.995 30.300 0.024 0.000 0.858 174 R HN 0.549 nan 8.270 nan 0.000 0.439 175 I N 0.271 120.859 120.570 0.029 0.000 2.364 175 I HA -0.116 4.057 4.170 0.005 0.000 0.241 175 I C 2.460 178.601 176.117 0.039 0.000 1.082 175 I CA 1.507 62.825 61.300 0.030 0.000 1.401 175 I CB -1.822 36.194 38.000 0.027 0.000 1.126 175 I HN 0.166 nan 8.210 nan 0.000 0.429 176 T N -0.029 114.549 114.554 0.040 0.000 2.614 176 T HA -0.157 4.196 4.350 0.005 0.000 0.263 176 T C 1.615 176.360 174.700 0.075 0.000 1.055 176 T CA 1.495 63.623 62.100 0.046 0.000 1.162 176 T CB -0.599 68.284 68.868 0.025 0.000 0.863 176 T HN 0.109 nan 8.240 nan 0.000 0.414 177 D N 1.557 122.006 120.400 0.082 0.000 2.178 177 D HA 0.047 4.690 4.640 0.005 0.000 0.202 177 D C 2.454 178.792 176.300 0.063 0.000 0.974 177 D CA 1.178 55.252 54.000 0.124 0.000 0.841 177 D CB -0.982 39.919 40.800 0.168 0.000 0.953 177 D HN 0.553 nan 8.370 nan 0.000 0.478 178 G N 0.893 109.703 108.800 0.017 0.000 2.442 178 G HA2 -0.246 3.717 3.960 0.005 0.000 0.219 178 G HA3 -0.246 3.717 3.960 0.005 0.000 0.219 178 G C 1.592 176.500 174.900 0.014 0.000 1.141 178 G CA 0.631 45.722 45.100 -0.015 0.000 0.763 178 G HN 0.277 nan 8.290 nan 0.000 0.554 179 L N -0.731 120.525 121.223 0.055 0.000 2.109 179 L HA 0.232 4.575 4.340 0.005 0.000 0.207 179 L C 2.380 179.301 176.870 0.084 0.000 1.086 179 L CA 1.288 56.163 54.840 0.059 0.000 0.760 179 L CB -0.519 41.582 42.059 0.069 0.000 0.910 179 L HN 0.201 nan 8.230 nan 0.000 0.437 180 F N 0.512 120.456 119.950 -0.009 0.000 2.075 180 F HA -0.149 4.380 4.527 0.003 0.000 0.297 180 F C 2.352 178.165 175.800 0.020 0.000 1.113 180 F CA 1.644 59.653 58.000 0.015 0.000 1.218 180 F CB -0.742 38.286 39.000 0.046 0.000 0.984 180 F HN 0.126 nan 8.300 nan 0.000 0.472 181 A N -0.280 122.556 122.820 0.028 0.000 1.940 181 A HA -0.260 4.063 4.320 0.005 0.000 0.219 181 A C 2.232 179.778 177.584 -0.063 0.000 1.176 181 A CA 1.902 53.908 52.037 -0.051 0.000 0.631 181 A CB -1.047 17.830 19.000 -0.205 0.000 0.814 181 A HN 0.602 nan 8.150 nan 0.000 0.446 182 E N -0.311 119.852 120.200 -0.062 0.000 2.106 182 E HA -0.093 4.260 4.350 0.005 0.000 0.192 182 E C 2.132 178.672 176.600 -0.101 0.000 0.984 182 E CA 0.892 57.255 56.400 -0.061 0.000 0.806 182 E CB -0.227 29.452 29.700 -0.034 0.000 0.750 182 E HN 0.562 nan 8.360 nan 0.000 0.458 183 A N 0.330 123.072 122.820 -0.129 0.000 1.933 183 A HA -0.181 4.142 4.320 0.005 0.000 0.218 183 A C 2.434 179.894 177.584 -0.207 0.000 1.175 183 A CA 1.232 53.174 52.037 -0.158 0.000 0.628 183 A CB -0.905 17.994 19.000 -0.167 0.000 0.814 183 A HN 0.494 nan 8.150 nan 0.000 0.444 184 c N -0.977 117.461 118.600 -0.270 0.000 2.432 184 c HA -0.089 4.484 4.570 0.005 0.000 0.277 184 c C 2.951 176.920 174.090 -0.202 0.000 1.249 184 c CA 1.200 57.412 56.329 -0.196 0.000 1.725 184 c CB -1.222 41.233 42.510 -0.092 0.000 2.028 184 c HN 0.616 nan 8.230 nan 0.000 0.477 185 R N 1.146 121.490 120.500 -0.259 0.000 2.073 185 R HA -0.122 4.221 4.340 0.005 0.000 0.234 185 R C 2.331 178.449 176.300 -0.303 0.000 1.134 185 R CA 1.938 57.775 56.100 -0.439 0.000 0.952 185 R CB -0.626 29.514 30.300 -0.267 0.000 0.850 185 R HN 0.691 nan 8.270 nan 0.000 0.433 186 S N -0.026 115.561 115.700 -0.188 0.000 2.500 186 S HA -0.055 4.418 4.470 0.005 0.000 0.239 186 S C 1.838 176.361 174.600 -0.128 0.000 0.989 186 S CA 0.983 59.101 58.200 -0.136 0.000 0.951 186 S CB -0.014 63.128 63.200 -0.095 0.000 0.759 186 S HN 0.062 nan 8.310 nan 0.000 0.523 187 V N -0.065 119.761 119.914 -0.146 0.000 2.788 187 V HA 0.241 4.363 4.120 0.005 0.000 0.241 187 V C 1.981 178.010 176.094 -0.108 0.000 1.083 187 V CA 0.475 62.711 62.300 -0.107 0.000 1.103 187 V CB -0.197 31.573 31.823 -0.089 0.000 0.800 187 V HN 0.338 nan 8.190 nan 0.000 0.476 188 L N -0.197 120.927 121.223 -0.166 0.000 2.354 188 L HA 0.246 4.589 4.340 0.005 0.000 0.212 188 L C 1.237 177.992 176.870 -0.192 0.000 1.091 188 L CA 0.937 55.703 54.840 -0.124 0.000 0.828 188 L CB -0.483 41.574 42.059 -0.004 0.000 0.973 188 L HN 0.161 nan 8.230 nan 0.000 0.461 189 K N -0.218 119.971 120.400 -0.352 0.000 2.451 189 K HA 0.290 4.613 4.320 0.005 0.000 0.280 189 K C 1.139 177.667 176.600 -0.120 0.000 1.020 189 K CA 0.902 57.019 56.287 -0.283 0.000 1.008 189 K CB 0.157 32.466 32.500 -0.319 0.000 0.917 189 K HN 0.297 nan 8.250 nan 0.000 0.478 190 G N 3.804 112.571 108.800 -0.054 0.000 2.299 190 G HA2 -0.303 3.660 3.960 0.005 0.000 0.237 190 G HA3 -0.303 3.660 3.960 0.005 0.000 0.237 190 G C 0.805 175.700 174.900 -0.009 0.000 1.027 190 G CA 0.412 45.496 45.100 -0.026 0.000 0.619 190 G HN 0.682 nan 8.290 nan 0.000 0.513 191 K N 0.121 120.515 120.400 -0.010 0.000 2.356 191 K HA 0.478 4.800 4.320 0.005 0.000 0.195 191 K C 0.802 177.420 176.600 0.029 0.000 1.037 191 K CA 1.191 57.482 56.287 0.006 0.000 1.014 191 K CB 1.029 33.528 32.500 -0.001 0.000 0.815 191 K HN 0.983 nan 8.250 nan 0.000 0.507 192 V N -2.415 117.529 119.914 0.049 0.000 3.232 192 V HA 0.293 4.416 4.120 0.005 0.000 0.303 192 V C -1.148 175.005 176.094 0.099 0.000 1.311 192 V CA -1.371 60.973 62.300 0.074 0.000 1.061 192 V CB 1.986 33.865 31.823 0.094 0.000 1.085 192 V HN 0.008 nan 8.190 nan 0.000 0.447 193 E N 0.866 121.118 120.200 0.087 0.000 2.328 193 E HA 0.224 4.577 4.350 0.005 0.000 0.265 193 E C -1.791 174.890 176.600 0.135 0.000 1.057 193 E CA -0.033 56.419 56.400 0.087 0.000 0.916 193 E CB 0.381 30.109 29.700 0.047 0.000 0.993 193 E HN 0.717 nan 8.360 nan 0.000 0.446 194 Y N 3.601 123.906 120.300 0.008 0.000 2.361 194 Y HA 0.355 4.907 4.550 0.004 0.000 0.337 194 Y C -0.837 175.066 175.900 0.006 0.000 0.965 194 Y CA -0.475 57.632 58.100 0.012 0.000 1.091 194 Y CB 1.245 39.711 38.460 0.009 0.000 1.182 194 Y HN 0.513 nan 8.280 nan 0.000 0.450 195 S N 3.689 119.034 115.700 -0.592 0.000 2.618 195 S HA 0.694 5.167 4.470 0.005 0.000 0.277 195 S C -1.474 172.747 174.600 -0.632 0.000 1.138 195 S CA -1.084 56.843 58.200 -0.455 0.000 0.844 195 S CB 2.440 65.507 63.200 -0.220 0.000 1.127 195 S HN 0.716 nan 8.310 nan 0.000 0.474 196 E N 0.262 120.249 120.200 -0.354 0.000 2.266 196 E HA 0.609 4.962 4.350 0.005 0.000 0.268 196 E C -1.320 175.088 176.600 -0.321 0.000 0.879 196 E CA -0.596 55.639 56.400 -0.275 0.000 0.762 196 E CB 2.296 31.964 29.700 -0.054 0.000 1.199 196 E HN 0.684 nan 8.360 nan 0.000 0.422 197 M N 2.366 121.746 119.600 -0.367 0.000 2.433 197 M HA 0.376 4.859 4.480 0.005 0.000 0.290 197 M C -1.742 174.313 176.300 -0.407 0.000 1.173 197 M CA -0.772 54.311 55.300 -0.361 0.000 0.905 197 M CB 1.330 33.853 32.600 -0.129 0.000 1.692 197 M HN 0.451 nan 8.290 nan 0.000 0.462 198 Y N 2.232 122.388 120.300 -0.239 0.000 2.346 198 Y HA 0.140 4.693 4.550 0.005 0.000 0.330 198 Y C 1.050 176.810 175.900 -0.234 0.000 1.178 198 Y CA -0.176 57.767 58.100 -0.262 0.000 1.331 198 Y CB 0.854 39.222 38.460 -0.152 0.000 1.253 198 Y HN 0.566 nan 8.280 nan 0.000 0.529 199 V N 2.736 122.556 119.914 -0.156 0.000 2.380 199 V HA -0.309 3.814 4.120 0.005 0.000 0.251 199 V C 1.619 177.636 176.094 -0.127 0.000 1.063 199 V CA 2.781 64.927 62.300 -0.255 0.000 1.055 199 V CB -0.310 31.155 31.823 -0.598 0.000 0.657 199 V HN 0.988 nan 8.190 nan 0.000 0.455 200 D N 0.548 120.900 120.400 -0.079 0.000 2.149 200 D HA -0.080 4.562 4.640 0.005 0.000 0.201 200 D C 2.124 178.424 176.300 0.001 0.000 0.972 200 D CA 1.569 55.548 54.000 -0.035 0.000 0.835 200 D CB -0.766 40.017 40.800 -0.028 0.000 0.966 200 D HN 0.531 nan 8.370 nan 0.000 0.476 201 A N 1.528 124.365 122.820 0.028 0.000 1.883 201 A HA 0.013 4.336 4.320 0.005 0.000 0.217 201 A C 2.513 180.128 177.584 0.051 0.000 1.186 201 A CA 2.779 54.839 52.037 0.037 0.000 0.624 201 A CB -1.134 17.889 19.000 0.037 0.000 0.822 201 A HN 0.365 nan 8.150 nan 0.000 0.444 202 A N -0.214 122.636 122.820 0.049 0.000 1.908 202 A HA 0.097 4.419 4.320 0.005 0.000 0.218 202 A C 2.495 180.097 177.584 0.030 0.000 1.181 202 A CA 2.297 54.388 52.037 0.091 0.000 0.627 202 A CB -1.041 17.947 19.000 -0.019 0.000 0.818 202 A HN 1.171 nan 8.150 nan 0.000 0.445 203 A N -0.581 122.230 122.820 -0.015 0.000 1.972 203 A HA 0.195 4.518 4.320 0.005 0.000 0.219 203 A C 2.390 179.976 177.584 0.002 0.000 1.169 203 A CA 2.041 54.062 52.037 -0.025 0.000 0.635 203 A CB -0.700 18.284 19.000 -0.028 0.000 0.810 203 A HN 1.002 nan 8.150 nan 0.000 0.446 204 A N -0.313 122.523 122.820 0.026 0.000 1.911 204 A HA -0.030 4.293 4.320 0.005 0.000 0.212 204 A C 1.856 179.478 177.584 0.063 0.000 1.189 204 A CA 1.137 53.196 52.037 0.037 0.000 0.639 204 A CB -0.375 18.643 19.000 0.031 0.000 0.839 204 A HN 0.474 nan 8.150 nan 0.000 0.449 205 N N 0.065 118.823 118.700 0.097 0.000 2.309 205 N HA -0.089 4.654 4.740 0.005 0.000 0.182 205 N C 1.379 177.019 175.510 0.218 0.000 1.018 205 N CA 0.772 53.899 53.050 0.129 0.000 0.876 205 N CB -0.341 38.218 38.487 0.121 0.000 0.972 205 N HN 0.280 nan 8.380 nan 0.000 0.434 206 L N 0.653 122.012 121.223 0.227 0.000 2.191 206 L HA -0.076 4.267 4.340 0.005 0.000 0.212 206 L C 1.975 178.855 176.870 0.017 0.000 1.103 206 L CA 1.002 55.924 54.840 0.137 0.000 0.769 206 L CB -0.375 41.662 42.059 -0.037 0.000 0.908 206 L HN -0.054 nan 8.230 nan 0.000 0.438 207 V N -1.443 118.483 119.914 0.020 0.000 2.500 207 V HA -0.099 4.024 4.120 0.005 0.000 0.243 207 V C 2.574 178.768 176.094 0.168 0.000 1.039 207 V CA 1.253 63.581 62.300 0.047 0.000 1.053 207 V CB -0.525 31.342 31.823 0.072 0.000 0.695 207 V HN 0.383 nan 8.190 nan 0.000 0.463 208 R N 1.832 122.400 120.500 0.113 0.000 2.070 208 R HA -0.103 4.240 4.340 0.005 0.000 0.232 208 R C 0.394 176.746 176.300 0.087 0.000 1.138 208 R CA 1.891 58.046 56.100 0.092 0.000 0.936 208 R CB 0.011 30.340 30.300 0.049 0.000 0.839 208 R HN 0.711 nan 8.270 nan 0.000 0.429 209 N N -0.461 118.278 118.700 0.065 0.000 2.653 209 N HA 0.121 4.864 4.740 0.005 0.000 0.261 209 N C -2.549 172.995 175.510 0.056 0.000 1.216 209 N CA -1.587 51.492 53.050 0.049 0.000 0.784 209 N CB 1.904 40.387 38.487 -0.006 0.000 1.327 209 N HN 0.026 nan 8.380 nan 0.000 0.539 210 P HA -0.120 nan 4.420 nan 0.000 0.234 210 P C 0.671 178.072 177.300 0.168 0.000 1.167 210 P CA 1.042 64.266 63.100 0.207 0.000 0.763 210 P CB 0.365 32.139 31.700 0.123 0.000 0.835 211 Q N -0.096 119.747 119.800 0.072 0.000 2.444 211 Q HA 0.009 4.352 4.340 0.005 0.000 0.206 211 Q C 1.865 177.858 176.000 -0.013 0.000 0.948 211 Q CA 0.442 56.272 55.803 0.044 0.000 0.946 211 Q CB -0.822 27.935 28.738 0.032 0.000 1.027 211 Q HN 0.439 nan 8.270 nan 0.000 0.513 212 M N -2.018 117.515 119.600 -0.111 0.000 2.558 212 M HA 0.268 4.751 4.480 0.005 0.000 0.255 212 M C -0.680 175.450 176.300 -0.284 0.000 1.113 212 M CA 0.408 55.556 55.300 -0.254 0.000 1.097 212 M CB 0.184 32.528 32.600 -0.427 0.000 1.426 212 M HN -0.146 nan 8.290 nan 0.000 0.488 213 F N 1.067 121.004 119.950 -0.023 0.000 2.450 213 F HA 0.407 4.936 4.527 0.004 0.000 0.332 213 F C 0.624 176.414 175.800 -0.017 0.000 1.093 213 F CA -0.857 57.127 58.000 -0.028 0.000 1.003 213 F CB 1.335 40.314 39.000 -0.034 0.000 1.151 213 F HN 0.029 nan 8.300 nan 0.000 0.474 214 D N 0.684 121.207 120.400 0.205 0.000 3.040 214 D HA 0.198 4.841 4.640 0.005 0.000 0.221 214 D C -0.779 175.575 176.300 0.090 0.000 1.515 214 D CA 0.595 54.664 54.000 0.115 0.000 1.379 214 D CB 0.304 41.154 40.800 0.083 0.000 0.992 214 D HN 0.090 nan 8.370 nan 0.000 0.234 215 V N 2.039 122.006 119.914 0.087 0.000 2.427 215 V HA 0.418 4.541 4.120 0.005 0.000 0.286 215 V C 0.062 176.189 176.094 0.055 0.000 1.034 215 V CA -0.528 61.807 62.300 0.059 0.000 0.893 215 V CB 1.515 33.390 31.823 0.088 0.000 0.982 215 V HN 0.220 nan 8.190 nan 0.000 0.452 216 I N 4.835 125.406 120.570 0.002 0.000 2.406 216 I HA 0.425 4.598 4.170 0.005 0.000 0.290 216 I C -0.683 175.453 176.117 0.032 0.000 0.999 216 I CA -0.669 60.623 61.300 -0.014 0.000 1.124 216 I CB 2.072 39.992 38.000 -0.134 0.000 1.289 216 I HN 0.278 nan 8.210 nan 0.000 0.441 217 V N 5.795 125.765 119.914 0.094 0.000 2.347 217 V HA 0.513 4.636 4.120 0.005 0.000 0.280 217 V C 0.046 176.317 176.094 0.296 0.000 1.021 217 V CA -0.105 62.300 62.300 0.175 0.000 0.847 217 V CB 1.504 33.435 31.823 0.180 0.000 0.990 217 V HN 0.823 nan 8.190 nan 0.000 0.444 218 T N 3.466 118.191 114.554 0.285 0.000 2.696 218 T HA 0.478 4.831 4.350 0.005 0.000 0.291 218 T C -0.590 174.121 174.700 0.019 0.000 1.095 218 T CA -0.556 61.691 62.100 0.244 0.000 1.026 218 T CB 1.793 70.740 68.868 0.131 0.000 1.390 218 T HN 0.705 nan 8.240 nan 0.000 0.513 219 E N 0.616 120.650 120.200 -0.277 0.000 2.322 219 E HA 0.293 4.646 4.350 0.005 0.000 0.257 219 E C 1.048 177.464 176.600 -0.306 0.000 1.155 219 E CA -0.469 55.647 56.400 -0.474 0.000 0.936 219 E CB 0.710 29.963 29.700 -0.746 0.000 1.130 219 E HN 0.667 nan 8.360 nan 0.000 0.465 220 N N -0.085 118.407 118.700 -0.346 0.000 2.007 220 N HA -0.237 4.506 4.740 0.005 0.000 0.197 220 N C 1.873 177.130 175.510 -0.421 0.000 1.050 220 N CA 2.077 54.939 53.050 -0.314 0.000 0.856 220 N CB 0.005 38.276 38.487 -0.360 0.000 1.050 220 N HN 0.363 nan 8.380 nan 0.000 0.423 221 V N -0.922 118.577 119.914 -0.691 0.000 2.237 221 V HA -0.214 3.909 4.120 0.005 0.000 0.245 221 V C 1.803 177.744 176.094 -0.254 0.000 1.046 221 V CA 1.482 63.419 62.300 -0.605 0.000 1.007 221 V CB -1.630 29.794 31.823 -0.665 0.000 0.638 221 V HN 0.280 nan 8.190 nan 0.000 0.445 222 Y N 2.682 122.870 120.300 -0.186 0.000 2.151 222 Y HA 0.020 4.572 4.550 0.004 0.000 0.284 222 Y C 2.885 178.723 175.900 -0.102 0.000 1.166 222 Y CA 1.201 59.226 58.100 -0.125 0.000 1.163 222 Y CB -1.683 36.703 38.460 -0.123 0.000 0.974 222 Y HN 0.348 nan 8.280 nan 0.000 0.511 223 G N -0.857 107.960 108.800 0.027 0.000 2.443 223 G HA2 -0.255 3.707 3.960 0.005 0.000 0.219 223 G HA3 -0.255 3.707 3.960 0.005 0.000 0.219 223 G C 1.354 176.252 174.900 -0.002 0.000 1.131 223 G CA 1.090 46.189 45.100 -0.002 0.000 0.775 223 G HN 0.378 nan 8.290 nan 0.000 0.547 224 D N 0.630 121.037 120.400 0.011 0.000 2.117 224 D HA -0.054 4.589 4.640 0.005 0.000 0.198 224 D C 2.491 178.812 176.300 0.036 0.000 0.982 224 D CA 0.598 54.632 54.000 0.057 0.000 0.828 224 D CB -0.153 40.745 40.800 0.164 0.000 0.967 224 D HN 0.362 nan 8.370 nan 0.000 0.464 225 I N 0.005 120.596 120.570 0.035 0.000 2.193 225 I HA -0.197 3.975 4.170 0.005 0.000 0.240 225 I C 2.361 178.471 176.117 -0.011 0.000 1.084 225 I CA 0.617 61.929 61.300 0.021 0.000 1.365 225 I CB -0.192 37.830 38.000 0.036 0.000 1.064 225 I HN 0.036 nan 8.210 nan 0.000 0.410 226 L N -0.283 120.926 121.223 -0.024 0.000 2.201 226 L HA -0.156 4.187 4.340 0.005 0.000 0.212 226 L C 2.623 179.442 176.870 -0.084 0.000 1.105 226 L CA 0.750 55.548 54.840 -0.070 0.000 0.775 226 L CB -0.596 41.403 42.059 -0.100 0.000 0.913 226 L HN 0.195 nan 8.230 nan 0.000 0.440 227 S N -0.097 115.567 115.700 -0.060 0.000 2.356 227 S HA -0.179 4.294 4.470 0.005 0.000 0.223 227 S C 1.529 176.095 174.600 -0.057 0.000 1.032 227 S CA 1.444 59.606 58.200 -0.063 0.000 1.005 227 S CB -0.131 63.042 63.200 -0.044 0.000 0.867 227 S HN 0.434 nan 8.310 nan 0.000 0.449 228 D N 0.794 121.170 120.400 -0.040 0.000 2.178 228 D HA -0.071 4.572 4.640 0.005 0.000 0.202 228 D C 1.954 178.225 176.300 -0.048 0.000 0.974 228 D CA 0.700 54.680 54.000 -0.035 0.000 0.841 228 D CB -0.253 40.536 40.800 -0.019 0.000 0.953 228 D HN 0.504 nan 8.370 nan 0.000 0.478 229 E N 0.192 120.356 120.200 -0.061 0.000 2.072 229 E HA -0.120 4.233 4.350 0.005 0.000 0.191 229 E C 1.891 178.423 176.600 -0.113 0.000 0.985 229 E CA 0.871 57.222 56.400 -0.082 0.000 0.801 229 E CB 0.075 29.725 29.700 -0.084 0.000 0.750 229 E HN 0.167 nan 8.360 nan 0.000 0.452 230 A N 0.267 123.018 122.820 -0.115 0.000 1.968 230 A HA -0.079 4.244 4.320 0.005 0.000 0.217 230 A C 2.306 179.831 177.584 -0.099 0.000 1.169 230 A CA 1.406 53.367 52.037 -0.127 0.000 0.638 230 A CB -0.256 18.661 19.000 -0.137 0.000 0.812 230 A HN 0.209 nan 8.150 nan 0.000 0.446 231 S N -0.618 115.037 115.700 -0.076 0.000 2.371 231 S HA -0.124 4.349 4.470 0.005 0.000 0.224 231 S C 2.175 176.747 174.600 -0.047 0.000 1.029 231 S CA 1.049 59.217 58.200 -0.053 0.000 0.978 231 S CB -0.244 62.933 63.200 -0.037 0.000 0.833 231 S HN 0.532 nan 8.310 nan 0.000 0.466 232 Q N 1.119 120.888 119.800 -0.052 0.000 2.030 232 Q HA -0.017 4.326 4.340 0.005 0.000 0.204 232 Q C 2.169 178.133 176.000 -0.060 0.000 0.986 232 Q CA 1.300 57.079 55.803 -0.041 0.000 0.843 232 Q CB -0.626 28.088 28.738 -0.040 0.000 0.904 232 Q HN 0.530 nan 8.270 nan 0.000 0.420 233 I N 0.304 120.787 120.570 -0.144 0.000 2.208 233 I HA -0.313 3.860 4.170 0.005 0.000 0.245 233 I C 2.184 178.255 176.117 -0.077 0.000 1.097 233 I CA 1.230 62.377 61.300 -0.254 0.000 1.363 233 I CB -0.355 37.390 38.000 -0.425 0.000 1.051 233 I HN 0.094 nan 8.210 nan 0.000 0.413 234 A N -0.401 122.386 122.820 -0.055 0.000 1.968 234 A HA 0.152 4.474 4.320 0.005 0.000 0.217 234 A C 1.785 179.366 177.584 -0.005 0.000 1.169 234 A CA 1.828 53.855 52.037 -0.016 0.000 0.638 234 A CB -0.426 18.557 19.000 -0.028 0.000 0.812 234 A HN 0.536 nan 8.150 nan 0.000 0.446 235 G N -2.526 106.270 108.800 -0.007 0.000 2.838 235 G HA2 0.371 4.334 3.960 0.005 0.000 0.118 235 G HA3 0.371 4.334 3.960 0.005 0.000 0.118 235 G C -0.121 174.782 174.900 0.005 0.000 1.028 235 G CA 0.786 45.884 45.100 -0.003 0.000 1.360 235 G HN 0.871 nan 8.290 nan 0.000 0.575 236 S N -1.021 114.677 115.700 -0.003 0.000 2.595 236 S HA 0.628 5.101 4.470 0.005 0.000 0.281 236 S C 0.563 175.169 174.600 0.011 0.000 1.117 236 S CA -0.553 57.654 58.200 0.010 0.000 0.873 236 S CB 1.553 64.765 63.200 0.020 0.000 1.108 236 S HN 0.388 nan 8.310 nan 0.000 0.477 237 L N 2.408 123.643 121.223 0.019 0.000 2.395 237 L HA 0.195 4.538 4.340 0.005 0.000 0.218 237 L C 2.184 179.090 176.870 0.060 0.000 1.130 237 L CA 1.024 55.880 54.840 0.027 0.000 0.826 237 L CB -0.301 41.771 42.059 0.023 0.000 0.941 237 L HN 0.889 nan 8.230 nan 0.000 0.451 238 G N -0.879 107.960 108.800 0.065 0.000 2.985 238 G HA2 0.001 3.964 3.960 0.005 0.000 0.209 238 G HA3 0.001 3.964 3.960 0.005 0.000 0.209 238 G C 1.164 176.136 174.900 0.119 0.000 1.165 238 G CA -0.054 45.104 45.100 0.097 0.000 0.776 238 G HN 0.166 nan 8.290 nan 0.000 0.541 239 I N 0.676 121.295 120.570 0.082 0.000 4.082 239 I HA 0.304 4.476 4.170 0.005 0.000 0.337 239 I C 1.264 177.413 176.117 0.053 0.000 1.352 239 I CA -0.704 60.635 61.300 0.064 0.000 1.097 239 I CB 0.017 38.017 38.000 -0.001 0.000 1.048 239 I HN 0.073 nan 8.210 nan 0.000 0.393 240 A N 4.754 127.607 122.820 0.055 0.000 2.320 240 A HA 0.568 4.890 4.320 0.005 0.000 0.287 240 A C -2.309 175.289 177.584 0.022 0.000 1.181 240 A CA -0.918 51.133 52.037 0.023 0.000 0.831 240 A CB -0.151 18.853 19.000 0.007 0.000 1.102 240 A HN -0.036 nan 8.150 nan 0.000 0.513 241 P HA 0.475 nan 4.420 nan 0.000 0.280 241 P C -0.425 176.869 177.300 -0.010 0.000 1.272 241 P CA -0.413 62.689 63.100 0.003 0.000 0.819 241 P CB 1.862 33.560 31.700 -0.003 0.000 1.122 242 S N -0.820 114.879 115.700 -0.002 0.000 2.556 242 S HA 0.762 5.234 4.470 0.005 0.000 0.271 242 S C -1.697 172.895 174.600 -0.013 0.000 1.135 242 S CA -0.562 57.625 58.200 -0.022 0.000 0.858 242 S CB 0.945 64.118 63.200 -0.046 0.000 1.114 242 S HN 0.699 nan 8.310 nan 0.000 0.468 243 A N 2.939 125.715 122.820 -0.074 0.000 2.515 243 A HA 0.788 5.111 4.320 0.005 0.000 0.298 243 A C -1.494 175.938 177.584 -0.254 0.000 1.059 243 A CA -0.815 51.093 52.037 -0.215 0.000 0.698 243 A CB 1.393 20.344 19.000 -0.081 0.000 1.289 243 A HN 0.752 nan 8.150 nan 0.000 0.404 244 N N 1.717 120.185 118.700 -0.388 0.000 2.540 244 N HA 0.403 5.146 4.740 0.005 0.000 0.275 244 N C -1.535 173.764 175.510 -0.352 0.000 1.053 244 N CA -0.117 52.763 53.050 -0.284 0.000 0.876 244 N CB 1.652 40.018 38.487 -0.201 0.000 1.284 244 N HN 0.566 nan 8.380 nan 0.000 0.518 245 I N 1.355 121.740 120.570 -0.308 0.000 2.339 245 I HA 0.384 4.556 4.170 0.005 0.000 0.290 245 I C 0.985 176.834 176.117 -0.448 0.000 0.994 245 I CA -0.583 60.532 61.300 -0.308 0.000 1.191 245 I CB 1.672 39.562 38.000 -0.184 0.000 1.343 245 I HN 0.380 nan 8.210 nan 0.000 0.458 246 G N 3.421 112.045 108.800 -0.294 0.000 2.705 246 G HA2 0.209 4.172 3.960 0.005 0.000 0.299 246 G HA3 0.209 4.172 3.960 0.005 0.000 0.299 246 G C 0.136 174.993 174.900 -0.070 0.000 1.315 246 G CA -0.233 44.736 45.100 -0.217 0.000 1.045 246 G HN 0.516 nan 8.290 nan 0.000 0.517 247 D N -0.675 119.785 120.400 0.100 0.000 2.162 247 D HA -0.032 4.611 4.640 0.005 0.000 0.203 247 D C 1.661 178.001 176.300 0.067 0.000 0.967 247 D CA 1.047 55.115 54.000 0.113 0.000 0.840 247 D CB 0.272 41.173 40.800 0.170 0.000 0.972 247 D HN 0.612 nan 8.370 nan 0.000 0.482 248 K N -0.516 119.921 120.400 0.061 0.000 2.592 248 K HA 0.382 4.704 4.320 0.005 0.000 0.203 248 K C -0.149 176.451 176.600 0.000 0.000 1.070 248 K CA -0.572 55.740 56.287 0.041 0.000 1.062 248 K CB 1.127 33.659 32.500 0.052 0.000 0.814 248 K HN -0.222 nan 8.250 nan 0.000 0.502 249 K N 0.740 121.128 120.400 -0.020 0.000 2.610 249 K HA 0.555 4.877 4.320 0.005 0.000 0.267 249 K C -2.205 174.341 176.600 -0.090 0.000 0.943 249 K CA -0.264 55.976 56.287 -0.078 0.000 0.862 249 K CB 2.149 34.554 32.500 -0.158 0.000 1.376 249 K HN 0.230 nan 8.250 nan 0.000 0.412 250 A N 3.364 126.118 122.820 -0.110 0.000 2.515 250 A HA 0.815 5.137 4.320 0.005 0.000 0.298 250 A C -1.885 175.516 177.584 -0.305 0.000 1.059 250 A CA -0.764 51.138 52.037 -0.226 0.000 0.698 250 A CB 1.366 20.283 19.000 -0.139 0.000 1.289 250 A HN 0.660 nan 8.150 nan 0.000 0.404 251 L N 1.253 122.150 121.223 -0.544 0.000 2.365 251 L HA 0.887 5.230 4.340 0.005 0.000 0.273 251 L C -1.992 174.400 176.870 -0.796 0.000 1.000 251 L CA -0.657 53.920 54.840 -0.438 0.000 0.819 251 L CB 1.416 43.345 42.059 -0.218 0.000 1.284 251 L HN 0.652 nan 8.230 nan 0.000 0.418 252 F N 3.192 123.111 119.950 -0.051 0.000 2.507 252 F HA 0.528 5.058 4.527 0.005 0.000 0.328 252 F C -0.194 175.582 175.800 -0.040 0.000 1.136 252 F CA -0.439 57.516 58.000 -0.075 0.000 0.930 252 F CB 1.862 40.783 39.000 -0.131 0.000 1.166 252 F HN 0.482 nan 8.300 nan 0.000 0.436 253 E N 3.292 123.548 120.200 0.093 0.000 2.433 253 E HA 0.594 4.947 4.350 0.005 0.000 0.278 253 E C -3.312 173.300 176.600 0.020 0.000 0.976 253 E CA -2.555 53.891 56.400 0.076 0.000 0.793 253 E CB 2.914 32.623 29.700 0.015 0.000 1.311 253 E HN 0.118 nan 8.360 nan 0.000 0.460 254 P HA 0.035 nan 4.420 nan 0.000 0.276 254 P C 0.669 177.842 177.300 -0.212 0.000 1.244 254 P CA -0.501 62.511 63.100 -0.146 0.000 0.801 254 P CB 1.360 32.817 31.700 -0.406 0.000 1.006 255 V N 0.235 120.061 119.914 -0.147 0.000 2.591 255 V HA -0.114 4.009 4.120 0.005 0.000 0.249 255 V C 1.276 177.307 176.094 -0.105 0.000 1.053 255 V CA 1.360 63.603 62.300 -0.095 0.000 1.068 255 V CB -1.911 29.895 31.823 -0.028 0.000 0.689 255 V HN 0.723 nan 8.190 nan 0.000 0.462 256 H N -0.065 119.009 119.070 0.005 0.000 2.771 256 H HA 0.503 5.061 4.556 0.005 0.000 0.364 256 H C 0.660 175.972 175.328 -0.026 0.000 1.133 256 H CA 0.064 56.106 56.048 -0.009 0.000 1.423 256 H CB 0.141 29.899 29.762 -0.007 0.000 1.425 256 H HN 0.127 nan 8.280 nan 0.000 0.606 257 G N -0.199 108.679 108.800 0.131 0.000 2.516 257 G HA2 0.341 4.303 3.960 0.005 0.000 0.276 257 G HA3 0.341 4.303 3.960 0.005 0.000 0.276 257 G C 0.910 175.844 174.900 0.057 0.000 1.390 257 G CA -0.523 44.605 45.100 0.047 0.000 1.050 257 G HN 0.931 nan 8.290 nan 0.000 0.519 258 A N -1.296 121.440 122.820 -0.140 0.000 2.014 258 A HA 0.451 4.774 4.320 0.005 0.000 0.218 258 A C 1.869 179.199 177.584 -0.423 0.000 1.163 258 A CA 1.748 53.560 52.037 -0.374 0.000 0.652 258 A CB -0.853 17.659 19.000 -0.814 0.000 0.808 258 A HN 2.492 nan 8.150 nan 0.000 0.449 259 A N -1.860 120.793 122.820 -0.278 0.000 2.136 259 A HA -0.171 4.152 4.320 0.005 0.000 0.274 259 A C 0.450 177.931 177.584 -0.172 0.000 1.388 259 A CA 0.880 52.824 52.037 -0.156 0.000 0.741 259 A CB -2.475 16.455 19.000 -0.117 0.000 1.173 259 A HN 0.610 nan 8.150 nan 0.000 0.329 260 F N 1.030 120.982 119.950 0.004 0.000 2.293 260 F HA -0.141 4.389 4.527 0.004 0.000 0.300 260 F C 2.257 178.053 175.800 -0.007 0.000 1.086 260 F CA 1.636 59.634 58.000 -0.002 0.000 1.375 260 F CB -0.156 38.843 39.000 -0.001 0.000 1.045 260 F HN 0.710 nan 8.300 nan 0.000 0.516 261 D N 1.150 121.639 120.400 0.149 0.000 2.218 261 D HA -0.205 4.438 4.640 0.005 0.000 0.204 261 D C 1.569 177.896 176.300 0.045 0.000 0.976 261 D CA 1.663 55.713 54.000 0.083 0.000 0.853 261 D CB -0.712 40.122 40.800 0.056 0.000 0.939 261 D HN 0.531 nan 8.370 nan 0.000 0.481 262 I N -3.342 117.241 120.570 0.021 0.000 4.082 262 I HA 0.443 4.616 4.170 0.005 0.000 0.337 262 I C 0.812 176.924 176.117 -0.008 0.000 1.352 262 I CA -0.745 60.553 61.300 -0.003 0.000 1.097 262 I CB 0.304 38.288 38.000 -0.027 0.000 1.048 262 I HN -0.145 nan 8.210 nan 0.000 0.393 263 A N 1.829 124.653 122.820 0.006 0.000 2.540 263 A HA 0.412 4.735 4.320 0.005 0.000 0.239 263 A C 1.619 179.211 177.584 0.013 0.000 1.061 263 A CA 0.946 52.986 52.037 0.004 0.000 0.758 263 A CB -0.547 18.481 19.000 0.046 0.000 0.991 263 A HN 1.113 nan 8.150 nan 0.000 0.502 264 G N 1.691 110.490 108.800 -0.001 0.000 2.267 264 G HA2 -0.311 3.652 3.960 0.005 0.000 0.257 264 G HA3 -0.311 3.652 3.960 0.005 0.000 0.257 264 G C 0.928 175.824 174.900 -0.007 0.000 0.998 264 G CA 0.814 45.913 45.100 -0.001 0.000 0.620 264 G HN 0.808 nan 8.290 nan 0.000 0.529 265 K N 0.450 120.845 120.400 -0.009 0.000 2.525 265 K HA 0.096 4.419 4.320 0.005 0.000 0.192 265 K C 1.116 177.705 176.600 -0.018 0.000 1.029 265 K CA 0.433 56.713 56.287 -0.012 0.000 1.029 265 K CB -0.068 32.425 32.500 -0.011 0.000 0.814 265 K HN 0.418 nan 8.250 nan 0.000 0.503 266 N N 0.963 119.649 118.700 -0.022 0.000 2.738 266 N HA -0.179 4.564 4.740 0.005 0.000 0.249 266 N C 0.079 175.572 175.510 -0.030 0.000 1.047 266 N CA 0.751 53.785 53.050 -0.027 0.000 0.707 266 N CB -1.174 37.299 38.487 -0.023 0.000 0.937 266 N HN 0.531 nan 8.380 nan 0.000 0.545 267 I N -4.741 115.808 120.570 -0.035 0.000 4.442 267 I HA 0.444 4.617 4.170 0.005 0.000 0.331 267 I C 1.053 177.140 176.117 -0.051 0.000 1.364 267 I CA -0.288 60.989 61.300 -0.038 0.000 1.207 267 I CB 0.437 38.416 38.000 -0.033 0.000 1.298 267 I HN 0.133 nan 8.210 nan 0.000 0.463 268 G N 2.367 111.130 108.800 -0.063 0.000 2.380 268 G HA2 -0.010 3.953 3.960 0.005 0.000 0.242 268 G HA3 -0.010 3.953 3.960 0.005 0.000 0.242 268 G C -0.592 174.264 174.900 -0.073 0.000 1.298 268 G CA -0.112 44.932 45.100 -0.093 0.000 0.878 268 G HN 0.548 nan 8.290 nan 0.000 0.542 269 N N 2.762 121.408 118.700 -0.089 0.000 2.411 269 N HA 0.223 4.966 4.740 0.005 0.000 0.259 269 N C -1.264 174.261 175.510 0.023 0.000 1.103 269 N CA -1.751 51.284 53.050 -0.025 0.000 0.954 269 N CB 1.575 40.057 38.487 -0.009 0.000 1.085 269 N HN 0.226 nan 8.380 nan 0.000 0.485 270 P HA 0.032 nan 4.420 nan 0.000 0.249 270 P C 0.747 178.181 177.300 0.223 0.000 1.229 270 P CA 0.349 63.547 63.100 0.164 0.000 0.788 270 P CB 0.380 32.167 31.700 0.144 0.000 1.072 271 T N 0.746 115.417 114.554 0.194 0.000 2.652 271 T HA -0.161 4.191 4.350 0.005 0.000 0.267 271 T C 2.039 176.838 174.700 0.166 0.000 1.039 271 T CA 2.038 64.254 62.100 0.194 0.000 1.153 271 T CB -0.749 68.247 68.868 0.214 0.000 0.863 271 T HN 0.118 nan 8.240 nan 0.000 0.428 272 A N 1.076 124.015 122.820 0.198 0.000 1.883 272 A HA -0.098 4.225 4.320 0.005 0.000 0.217 272 A C 2.041 179.719 177.584 0.157 0.000 1.186 272 A CA 1.683 53.827 52.037 0.179 0.000 0.624 272 A CB -1.058 18.102 19.000 0.268 0.000 0.822 272 A HN 0.469 nan 8.150 nan 0.000 0.444 273 F N 0.234 120.241 119.950 0.096 0.000 2.102 273 F HA -0.151 4.378 4.527 0.005 0.000 0.298 273 F C 1.850 177.658 175.800 0.014 0.000 1.105 273 F CA 1.483 59.512 58.000 0.048 0.000 1.239 273 F CB -0.256 38.782 39.000 0.064 0.000 0.991 273 F HN 0.124 nan 8.300 nan 0.000 0.474 274 L N 0.133 121.334 121.223 -0.036 0.000 2.141 274 L HA -0.154 4.189 4.340 0.005 0.000 0.209 274 L C 2.301 179.079 176.870 -0.154 0.000 1.094 274 L CA 1.398 56.167 54.840 -0.119 0.000 0.763 274 L CB -1.460 40.636 42.059 0.061 0.000 0.908 274 L HN 0.262 nan 8.230 nan 0.000 0.437 275 L N -1.642 119.532 121.223 -0.081 0.000 2.217 275 L HA -0.113 4.230 4.340 0.005 0.000 0.211 275 L C 2.380 179.158 176.870 -0.152 0.000 1.107 275 L CA 0.451 55.245 54.840 -0.076 0.000 0.783 275 L CB -0.338 41.716 42.059 -0.008 0.000 0.919 275 L HN 0.184 nan 8.230 nan 0.000 0.442 276 S N -0.441 115.137 115.700 -0.204 0.000 2.383 276 S HA -0.127 4.346 4.470 0.005 0.000 0.227 276 S C 2.039 176.365 174.600 -0.456 0.000 1.026 276 S CA 0.927 58.993 58.200 -0.224 0.000 0.981 276 S CB -0.144 62.949 63.200 -0.178 0.000 0.818 276 S HN 0.156 nan 8.310 nan 0.000 0.472 277 V N 1.453 121.012 119.914 -0.592 0.000 2.490 277 V HA -0.143 3.980 4.120 0.005 0.000 0.250 277 V C 2.560 178.137 176.094 -0.863 0.000 1.061 277 V CA 1.883 63.726 62.300 -0.762 0.000 1.064 277 V CB -0.699 30.718 31.823 -0.676 0.000 0.670 277 V HN 0.551 nan 8.190 nan 0.000 0.461 278 S N -0.877 114.525 115.700 -0.496 0.000 2.387 278 S HA -0.150 4.322 4.470 0.005 0.000 0.226 278 S C 1.980 176.420 174.600 -0.267 0.000 1.026 278 S CA 1.556 59.587 58.200 -0.282 0.000 0.972 278 S CB -0.211 62.913 63.200 -0.127 0.000 0.814 278 S HN 0.526 nan 8.310 nan 0.000 0.477 279 M N 0.491 119.899 119.600 -0.321 0.000 2.132 279 M HA -0.044 4.439 4.480 0.005 0.000 0.263 279 M C 2.390 178.362 176.300 -0.547 0.000 1.065 279 M CA 1.575 56.724 55.300 -0.253 0.000 1.122 279 M CB -0.410 32.142 32.600 -0.080 0.000 1.365 279 M HN 0.443 nan 8.290 nan 0.000 0.411 280 M N -0.245 118.642 119.600 -1.188 0.000 2.082 280 M HA -0.271 4.212 4.480 0.005 0.000 0.258 280 M C 1.928 177.874 176.300 -0.589 0.000 1.069 280 M CA 1.991 56.434 55.300 -1.427 0.000 1.102 280 M CB -0.218 31.591 32.600 -1.318 0.000 1.336 280 M HN 0.155 nan 8.290 nan 0.000 0.404 281 Y N 0.506 120.569 120.300 -0.396 0.000 2.224 281 Y HA -0.221 4.331 4.550 0.005 0.000 0.289 281 Y C 2.410 178.212 175.900 -0.163 0.000 1.146 281 Y CA 1.714 59.681 58.100 -0.222 0.000 1.182 281 Y CB -1.106 37.286 38.460 -0.114 0.000 0.983 281 Y HN 0.455 nan 8.280 nan 0.000 0.524 282 E N -0.208 119.992 120.200 0.001 0.000 2.153 282 E HA -0.199 4.154 4.350 0.005 0.000 0.194 282 E C 2.421 179.052 176.600 0.051 0.000 0.988 282 E CA 0.569 56.997 56.400 0.047 0.000 0.811 282 E CB 0.085 29.822 29.700 0.061 0.000 0.746 282 E HN 0.103 nan 8.360 nan 0.000 0.466 283 R N 0.106 120.581 120.500 -0.040 0.000 2.153 283 R HA 0.004 4.347 4.340 0.005 0.000 0.218 283 R C 2.063 178.261 176.300 -0.170 0.000 1.072 283 R CA 0.824 56.902 56.100 -0.037 0.000 0.990 283 R CB -0.135 30.219 30.300 0.090 0.000 0.889 283 R HN 0.327 nan 8.270 nan 0.000 0.452 284 M N -0.951 118.431 119.600 -0.363 0.000 2.319 284 M HA -0.162 4.321 4.480 0.005 0.000 0.265 284 M C 1.852 177.971 176.300 -0.302 0.000 1.068 284 M CA 1.226 56.088 55.300 -0.730 0.000 1.118 284 M CB -0.379 31.388 32.600 -1.388 0.000 1.395 284 M HN 0.054 nan 8.290 nan 0.000 0.435 285 Y N 1.671 121.873 120.300 -0.164 0.000 2.163 285 Y HA -0.186 4.366 4.550 0.004 0.000 0.288 285 Y C 1.937 177.840 175.900 0.005 0.000 1.136 285 Y CA 1.784 59.899 58.100 0.026 0.000 1.147 285 Y CB -0.287 38.200 38.460 0.044 0.000 0.987 285 Y HN 0.225 nan 8.280 nan 0.000 0.509 286 E N 0.186 120.278 120.200 -0.181 0.000 2.160 286 E HA -0.195 4.158 4.350 0.005 0.000 0.195 286 E C 2.115 178.600 176.600 -0.191 0.000 0.991 286 E CA 1.489 57.727 56.400 -0.270 0.000 0.810 286 E CB -0.228 29.385 29.700 -0.144 0.000 0.742 286 E HN 0.518 nan 8.360 nan 0.000 0.466 287 L N 0.287 121.460 121.223 -0.084 0.000 2.209 287 L HA -0.057 4.286 4.340 0.005 0.000 0.207 287 L C 2.523 179.412 176.870 0.030 0.000 1.094 287 L CA 1.120 55.971 54.840 0.019 0.000 0.790 287 L CB -0.049 42.107 42.059 0.162 0.000 0.932 287 L HN 0.160 nan 8.230 nan 0.000 0.447 288 S N -2.387 113.342 115.700 0.049 0.000 2.514 288 S HA 0.015 4.488 4.470 0.005 0.000 0.223 288 S C 1.164 175.765 174.600 0.002 0.000 1.046 288 S CA 0.037 58.282 58.200 0.074 0.000 0.914 288 S CB 0.191 63.541 63.200 0.250 0.000 0.807 288 S HN 0.417 nan 8.310 nan 0.000 0.497 289 N N 1.511 120.128 118.700 -0.138 0.000 2.878 289 N HA -0.141 4.602 4.740 0.005 0.000 0.247 289 N C -1.214 174.292 175.510 -0.008 0.000 1.021 289 N CA 1.126 54.026 53.050 -0.251 0.000 0.873 289 N CB -1.416 36.982 38.487 -0.148 0.000 1.128 289 N HN 0.637 nan 8.380 nan 0.000 0.571 290 D N 1.303 121.805 120.400 0.170 0.000 2.396 290 D HA 0.106 4.749 4.640 0.005 0.000 0.225 290 D C 0.961 177.491 176.300 0.384 0.000 1.121 290 D CA -0.336 53.810 54.000 0.243 0.000 0.853 290 D CB 0.541 41.480 40.800 0.233 0.000 1.043 290 D HN 0.181 nan 8.370 nan 0.000 0.500 291 D N 3.550 124.145 120.400 0.325 0.000 2.403 291 D HA -0.228 4.415 4.640 0.005 0.000 0.227 291 D C 1.587 177.883 176.300 -0.007 0.000 0.995 291 D CA 0.416 54.528 54.000 0.186 0.000 0.928 291 D CB -0.233 40.614 40.800 0.077 0.000 0.887 291 D HN 0.568 nan 8.370 nan 0.000 0.529 292 R N -0.203 120.265 120.500 -0.053 0.000 2.105 292 R HA -0.227 4.115 4.340 0.005 0.000 0.239 292 R C 1.464 177.567 176.300 -0.329 0.000 1.135 292 R CA 1.159 57.140 56.100 -0.198 0.000 0.967 292 R CB -1.136 29.000 30.300 -0.272 0.000 0.861 292 R HN 0.195 nan 8.270 nan 0.000 0.442 293 Y N 0.752 121.002 120.300 -0.084 0.000 2.242 293 Y HA -0.049 4.504 4.550 0.005 0.000 0.291 293 Y C 2.391 178.156 175.900 -0.225 0.000 1.137 293 Y CA 0.486 58.490 58.100 -0.160 0.000 1.181 293 Y CB -0.145 38.320 38.460 0.008 0.000 0.989 293 Y HN 0.036 nan 8.280 nan 0.000 0.527 294 I N 0.519 121.029 120.570 -0.099 0.000 2.394 294 I HA -0.243 3.930 4.170 0.005 0.000 0.251 294 I C 1.815 177.757 176.117 -0.292 0.000 1.136 294 I CA 1.584 62.718 61.300 -0.277 0.000 1.425 294 I CB -0.504 37.124 38.000 -0.621 0.000 1.079 294 I HN 0.262 nan 8.210 nan 0.000 0.425 295 K N 0.345 120.541 120.400 -0.341 0.000 2.148 295 K HA -0.071 4.252 4.320 0.005 0.000 0.204 295 K C 2.061 178.214 176.600 -0.745 0.000 1.050 295 K CA 1.276 57.304 56.287 -0.430 0.000 0.942 295 K CB -0.044 32.240 32.500 -0.360 0.000 0.724 295 K HN 0.279 nan 8.250 nan 0.000 0.446 296 A N 0.673 122.963 122.820 -0.884 0.000 1.968 296 A HA -0.130 4.192 4.320 0.005 0.000 0.217 296 A C 2.183 179.544 177.584 -0.371 0.000 1.169 296 A CA 1.684 53.168 52.037 -0.922 0.000 0.638 296 A CB -0.449 17.956 19.000 -0.991 0.000 0.812 296 A HN 0.223 nan 8.150 nan 0.000 0.446 297 S N -0.562 115.024 115.700 -0.189 0.000 2.345 297 S HA -0.157 4.316 4.470 0.005 0.000 0.220 297 S C 2.258 176.809 174.600 -0.083 0.000 1.031 297 S CA 1.178 59.383 58.200 0.009 0.000 0.996 297 S CB -0.307 62.890 63.200 -0.006 0.000 0.882 297 S HN 0.565 nan 8.310 nan 0.000 0.445 298 R N 1.187 121.594 120.500 -0.154 0.000 2.096 298 R HA 0.063 4.406 4.340 0.005 0.000 0.235 298 R C 2.496 178.723 176.300 -0.122 0.000 1.127 298 R CA 1.233 57.245 56.100 -0.147 0.000 0.968 298 R CB -1.308 28.902 30.300 -0.149 0.000 0.861 298 R HN 0.520 nan 8.270 nan 0.000 0.440 299 A N 1.437 124.173 122.820 -0.138 0.000 1.902 299 A HA -0.106 4.217 4.320 0.005 0.000 0.217 299 A C 2.265 179.847 177.584 -0.003 0.000 1.181 299 A CA 0.987 52.991 52.037 -0.056 0.000 0.623 299 A CB -0.485 18.483 19.000 -0.053 0.000 0.818 299 A HN 0.237 nan 8.150 nan 0.000 0.443 300 L N -0.989 120.235 121.223 0.002 0.000 2.049 300 L HA -0.119 4.224 4.340 0.005 0.000 0.203 300 L C 2.620 179.509 176.870 0.031 0.000 1.074 300 L CA 1.882 56.755 54.840 0.054 0.000 0.749 300 L CB -0.426 41.697 42.059 0.105 0.000 0.907 300 L HN 0.635 nan 8.230 nan 0.000 0.439 301 E N 0.187 120.368 120.200 -0.032 0.000 2.049 301 E HA -0.315 4.037 4.350 0.005 0.000 0.198 301 E C 1.772 178.293 176.600 -0.132 0.000 1.007 301 E CA 2.113 58.450 56.400 -0.105 0.000 0.809 301 E CB 0.003 29.567 29.700 -0.228 0.000 0.749 301 E HN 0.471 nan 8.360 nan 0.000 0.450 302 N N 0.244 118.865 118.700 -0.132 0.000 2.036 302 N HA -0.212 4.531 4.740 0.005 0.000 0.195 302 N C 1.673 177.235 175.510 0.087 0.000 1.037 302 N CA 1.885 54.904 53.050 -0.052 0.000 0.855 302 N CB -0.490 37.974 38.487 -0.038 0.000 1.033 302 N HN 0.311 nan 8.380 nan 0.000 0.423 303 A N 0.900 123.771 122.820 0.085 0.000 1.917 303 A HA -0.182 4.141 4.320 0.005 0.000 0.219 303 A C 2.240 179.930 177.584 0.176 0.000 1.182 303 A CA 1.853 53.959 52.037 0.115 0.000 0.633 303 A CB -1.045 18.014 19.000 0.097 0.000 0.819 303 A HN 0.536 nan 8.150 nan 0.000 0.448 304 I N -4.486 116.217 120.570 0.223 0.000 2.315 304 I HA -0.165 4.008 4.170 0.005 0.000 0.248 304 I C 2.250 178.608 176.117 0.402 0.000 1.117 304 I CA 1.490 62.976 61.300 0.310 0.000 1.404 304 I CB -0.450 37.736 38.000 0.310 0.000 1.071 304 I HN 0.201 nan 8.210 nan 0.000 0.419 305 Y N 1.505 121.872 120.300 0.112 0.000 2.181 305 Y HA -0.102 4.450 4.550 0.004 0.000 0.288 305 Y C 2.414 178.389 175.900 0.125 0.000 1.146 305 Y CA 1.486 59.642 58.100 0.094 0.000 1.164 305 Y CB -0.689 37.791 38.460 0.035 0.000 0.982 305 Y HN 0.179 nan 8.280 nan 0.000 0.515 306 L N -0.700 120.673 121.223 0.249 0.000 2.017 306 L HA -0.194 4.149 4.340 0.005 0.000 0.208 306 L C 2.509 179.457 176.870 0.129 0.000 1.073 306 L CA 1.523 56.457 54.840 0.156 0.000 0.745 306 L CB -0.934 41.195 42.059 0.116 0.000 0.894 306 L HN 0.224 nan 8.230 nan 0.000 0.432 307 V N -3.704 116.293 119.914 0.138 0.000 2.515 307 V HA -0.290 3.832 4.120 0.005 0.000 0.250 307 V C 2.201 178.305 176.094 0.018 0.000 1.058 307 V CA 1.319 63.658 62.300 0.065 0.000 1.064 307 V CB -1.074 30.771 31.823 0.038 0.000 0.675 307 V HN 0.287 nan 8.190 nan 0.000 0.461 308 Y N 1.269 121.571 120.300 0.004 0.000 2.263 308 Y HA -0.039 4.514 4.550 0.005 0.000 0.292 308 Y C 2.753 178.634 175.900 -0.032 0.000 1.130 308 Y CA 2.299 60.379 58.100 -0.033 0.000 1.179 308 Y CB -0.166 38.236 38.460 -0.097 0.000 0.998 308 Y HN 0.246 nan 8.280 nan 0.000 0.532 309 K N 0.605 121.084 120.400 0.132 0.000 2.147 309 K HA -0.198 4.125 4.320 0.005 0.000 0.205 309 K C 1.501 178.128 176.600 0.045 0.000 1.049 309 K CA 1.819 58.151 56.287 0.075 0.000 0.936 309 K CB -0.061 32.485 32.500 0.077 0.000 0.722 309 K HN 0.377 nan 8.250 nan 0.000 0.446 310 E N 0.117 120.338 120.200 0.036 0.000 2.230 310 E HA -0.007 4.346 4.350 0.005 0.000 0.192 310 E C 0.040 176.636 176.600 -0.006 0.000 0.987 310 E CA 0.090 56.499 56.400 0.015 0.000 0.841 310 E CB 0.194 29.903 29.700 0.015 0.000 0.783 310 E HN 0.207 nan 8.360 nan 0.000 0.481 311 R N -0.095 120.388 120.500 -0.028 0.000 3.741 311 R HA -0.265 4.077 4.340 0.005 0.000 0.292 311 R C 1.183 177.450 176.300 -0.055 0.000 1.176 311 R CA 1.297 57.364 56.100 -0.055 0.000 0.794 311 R CB -1.548 28.736 30.300 -0.027 0.000 1.213 311 R HN 0.310 nan 8.270 nan 0.000 0.494 312 K N -1.147 119.223 120.400 -0.051 0.000 2.284 312 K HA 0.233 4.556 4.320 0.005 0.000 0.198 312 K C 0.772 177.341 176.600 -0.051 0.000 1.048 312 K CA 1.092 57.355 56.287 -0.040 0.000 0.987 312 K CB 0.652 33.139 32.500 -0.022 0.000 0.800 312 K HN 0.149 nan 8.250 nan 0.000 0.486 313 A N 2.034 124.810 122.820 -0.074 0.000 3.317 313 A HA 0.432 4.755 4.320 0.005 0.000 0.307 313 A C -0.741 176.766 177.584 -0.127 0.000 1.003 313 A CA -0.795 51.195 52.037 -0.078 0.000 0.882 313 A CB 0.034 19.003 19.000 -0.052 0.000 1.136 313 A HN 0.153 nan 8.150 nan 0.000 0.488 314 L N 0.628 121.762 121.223 -0.149 0.000 2.365 314 L HA 0.599 4.942 4.340 0.005 0.000 0.267 314 L C 0.963 177.760 176.870 -0.121 0.000 1.033 314 L CA -0.799 53.917 54.840 -0.205 0.000 0.802 314 L CB 1.821 43.733 42.059 -0.245 0.000 1.267 314 L HN 0.576 nan 8.230 nan 0.000 0.457 315 T N -2.776 111.714 114.554 -0.106 0.000 2.918 315 T HA 0.257 4.609 4.350 0.005 0.000 0.283 315 T C -1.913 172.760 174.700 -0.045 0.000 1.001 315 T CA -1.788 60.276 62.100 -0.060 0.000 1.041 315 T CB 1.245 70.087 68.868 -0.043 0.000 1.028 315 T HN 0.415 nan 8.240 nan 0.000 0.511 316 P HA -0.139 nan 4.420 nan 0.000 0.221 316 P C 1.141 178.431 177.300 -0.016 0.000 1.145 316 P CA 1.083 64.168 63.100 -0.025 0.000 0.795 316 P CB -0.001 31.685 31.700 -0.023 0.000 0.775 317 D N 0.586 120.976 120.400 -0.016 0.000 2.264 317 D HA -0.083 4.560 4.640 0.005 0.000 0.208 317 D C 1.258 177.566 176.300 0.013 0.000 0.966 317 D CA 1.122 55.119 54.000 -0.006 0.000 0.864 317 D CB -0.480 40.311 40.800 -0.015 0.000 0.933 317 D HN 0.204 nan 8.370 nan 0.000 0.499 318 V N -4.188 115.738 119.914 0.019 0.000 3.121 318 V HA 0.628 4.751 4.120 0.005 0.000 0.344 318 V C 1.269 177.374 176.094 0.019 0.000 1.390 318 V CA -0.052 62.274 62.300 0.044 0.000 1.177 318 V CB -0.061 31.829 31.823 0.112 0.000 1.163 318 V HN 0.315 nan 8.190 nan 0.000 0.484 319 G N -0.609 108.192 108.800 0.002 0.000 2.175 319 G HA2 -0.133 3.830 3.960 0.005 0.000 0.244 319 G HA3 -0.133 3.830 3.960 0.005 0.000 0.244 319 G C 0.601 175.489 174.900 -0.020 0.000 0.982 319 G CA 0.085 45.182 45.100 -0.006 0.000 0.641 319 G HN 1.338 nan 8.290 nan 0.000 0.527 320 G N -0.112 108.667 108.800 -0.035 0.000 2.525 320 G HA2 0.545 4.508 3.960 0.005 0.000 0.287 320 G HA3 0.545 4.508 3.960 0.005 0.000 0.287 320 G C 0.616 175.494 174.900 -0.037 0.000 1.350 320 G CA 0.344 45.415 45.100 -0.048 0.000 1.039 320 G HN 0.962 nan 8.290 nan 0.000 0.513 321 N N -1.251 117.426 118.700 -0.039 0.000 2.217 321 N HA 0.280 5.023 4.740 0.005 0.000 0.239 321 N C 0.123 175.614 175.510 -0.032 0.000 1.330 321 N CA -0.070 52.962 53.050 -0.031 0.000 0.838 321 N CB 0.833 39.305 38.487 -0.024 0.000 1.287 321 N HN 0.565 nan 8.380 nan 0.000 0.498 322 A N 0.461 123.256 122.820 -0.040 0.000 2.256 322 A HA 0.635 4.958 4.320 0.005 0.000 0.318 322 A C 0.126 177.688 177.584 -0.037 0.000 1.103 322 A CA -0.281 51.733 52.037 -0.039 0.000 0.860 322 A CB 1.079 20.051 19.000 -0.047 0.000 1.182 322 A HN 0.122 nan 8.150 nan 0.000 0.501 323 T N -1.217 113.318 114.554 -0.032 0.000 2.902 323 T HA 0.310 4.663 4.350 0.005 0.000 0.280 323 T C 1.539 176.221 174.700 -0.030 0.000 0.992 323 T CA 0.556 62.639 62.100 -0.029 0.000 1.015 323 T CB 1.087 69.940 68.868 -0.026 0.000 1.044 323 T HN 0.763 nan 8.240 nan 0.000 0.520 324 T N 1.098 115.635 114.554 -0.028 0.000 2.929 324 T HA -0.103 4.250 4.350 0.005 0.000 0.271 324 T C 1.378 176.068 174.700 -0.017 0.000 1.085 324 T CA 1.721 63.807 62.100 -0.023 0.000 1.125 324 T CB -0.468 68.384 68.868 -0.027 0.000 0.874 324 T HN 0.560 nan 8.240 nan 0.000 0.494 325 D N 0.825 121.211 120.400 -0.023 0.000 2.149 325 D HA -0.066 4.577 4.640 0.005 0.000 0.201 325 D C 1.740 178.026 176.300 -0.023 0.000 0.972 325 D CA 0.962 54.946 54.000 -0.026 0.000 0.835 325 D CB -0.110 40.671 40.800 -0.031 0.000 0.966 325 D HN 0.507 nan 8.370 nan 0.000 0.476 326 D N 0.607 120.993 120.400 -0.022 0.000 2.123 326 D HA -0.106 4.536 4.640 0.005 0.000 0.200 326 D C 2.193 178.485 176.300 -0.013 0.000 0.976 326 D CA 0.247 54.235 54.000 -0.020 0.000 0.831 326 D CB -0.154 40.631 40.800 -0.025 0.000 0.974 326 D HN 0.153 nan 8.370 nan 0.000 0.469 327 L N 1.030 122.243 121.223 -0.017 0.000 2.056 327 L HA -0.026 4.317 4.340 0.005 0.000 0.207 327 L C 2.082 178.969 176.870 0.028 0.000 1.078 327 L CA 1.206 56.038 54.840 -0.013 0.000 0.749 327 L CB -0.577 41.464 42.059 -0.030 0.000 0.901 327 L HN -0.049 nan 8.230 nan 0.000 0.433 328 I N -0.186 120.403 120.570 0.032 0.000 2.226 328 I HA -0.318 3.855 4.170 0.005 0.000 0.245 328 I C 1.994 178.155 176.117 0.074 0.000 1.100 328 I CA 1.367 62.703 61.300 0.060 0.000 1.374 328 I CB -0.372 37.651 38.000 0.040 0.000 1.057 328 I HN 0.377 nan 8.210 nan 0.000 0.413 329 N N 0.554 119.273 118.700 0.032 0.000 2.120 329 N HA -0.189 4.554 4.740 0.005 0.000 0.188 329 N C 1.769 177.345 175.510 0.109 0.000 1.024 329 N CA 1.069 54.144 53.050 0.041 0.000 0.852 329 N CB -0.090 38.396 38.487 -0.002 0.000 1.003 329 N HN 0.217 nan 8.380 nan 0.000 0.424 330 E N 0.235 120.479 120.200 0.074 0.000 2.153 330 E HA -0.075 4.278 4.350 0.005 0.000 0.194 330 E C 1.911 178.573 176.600 0.102 0.000 0.988 330 E CA 0.590 57.034 56.400 0.073 0.000 0.811 330 E CB -0.080 29.641 29.700 0.035 0.000 0.746 330 E HN 0.501 nan 8.360 nan 0.000 0.466 331 I N -0.290 120.355 120.570 0.124 0.000 2.500 331 I HA -0.225 3.947 4.170 0.005 0.000 0.252 331 I C 2.229 178.445 176.117 0.166 0.000 1.142 331 I CA 0.565 61.949 61.300 0.139 0.000 1.451 331 I CB -0.183 37.904 38.000 0.145 0.000 1.093 331 I HN 0.040 nan 8.210 nan 0.000 0.430 332 Y N 1.907 122.237 120.300 0.051 0.000 2.373 332 Y HA -0.152 4.401 4.550 0.005 0.000 0.293 332 Y C 2.216 178.139 175.900 0.038 0.000 1.129 332 Y CA 1.386 59.514 58.100 0.046 0.000 1.226 332 Y CB -0.052 38.430 38.460 0.037 0.000 1.000 332 Y HN 0.188 nan 8.280 nan 0.000 0.549 333 N N -0.320 118.483 118.700 0.172 0.000 2.376 333 N HA -0.077 4.665 4.740 0.005 0.000 0.177 333 N C 1.197 176.724 175.510 0.028 0.000 1.024 333 N CA 0.812 53.915 53.050 0.089 0.000 0.893 333 N CB -0.031 38.517 38.487 0.101 0.000 0.980 333 N HN 0.260 nan 8.380 nan 0.000 0.439 334 K N 0.388 120.814 120.400 0.043 0.000 2.444 334 K HA 0.115 4.438 4.320 0.005 0.000 0.193 334 K C 1.292 177.904 176.600 0.020 0.000 1.024 334 K CA -0.061 56.248 56.287 0.038 0.000 1.077 334 K CB 0.301 32.839 32.500 0.063 0.000 0.833 334 K HN 0.082 nan 8.250 nan 0.000 0.517 335 L N 0.299 121.513 121.223 -0.015 0.000 2.121 335 L HA 0.144 4.487 4.340 0.005 0.000 0.200 335 L C 1.377 178.208 176.870 -0.065 0.000 1.077 335 L CA 1.146 55.968 54.840 -0.029 0.000 0.766 335 L CB -1.060 40.952 42.059 -0.077 0.000 0.931 335 L HN 0.083 nan 8.230 nan 0.000 0.452 336 G N 0.000 108.717 108.800 -0.138 0.000 5.446 336 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 336 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 336 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925