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 3gb6_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LAHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARGVS VEAELGTLGG IEXXXXNTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSESDIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.341 177.300 0.069 0.000 1.155 2 P CA 0.000 63.132 63.100 0.052 0.000 0.800 2 P CB 0.000 31.729 31.700 0.048 0.000 0.726 3 L N 0.861 122.123 121.223 0.065 0.000 2.490 3 L HA 0.418 4.752 4.340 -0.010 0.000 0.274 3 L C -0.129 176.801 176.870 0.100 0.000 1.201 3 L CA 0.267 55.152 54.840 0.074 0.000 0.869 3 L CB -0.042 42.056 42.059 0.065 0.000 1.123 3 L HN 0.707 nan 8.230 nan 0.000 0.484 4 C N 4.281 123.654 119.300 0.121 0.000 2.712 4 C HA 0.769 5.223 4.460 -0.010 0.000 0.308 4 C C 0.427 175.518 174.990 0.169 0.000 1.201 4 C CA 0.015 59.132 59.018 0.165 0.000 1.554 4 C CB 1.199 29.063 27.740 0.208 0.000 2.117 4 C HN 1.042 nan 8.230 nan 0.000 0.480 5 T N 2.439 117.116 114.554 0.205 0.000 2.868 5 T HA 0.267 4.611 4.350 -0.010 0.000 0.292 5 T C 0.897 175.711 174.700 0.190 0.000 1.028 5 T CA -0.433 61.806 62.100 0.232 0.000 1.059 5 T CB 0.812 69.892 68.868 0.354 0.000 0.991 5 T HN 0.702 nan 8.240 nan 0.000 0.531 6 L N 0.735 122.064 121.223 0.177 0.000 2.109 6 L HA 0.134 4.468 4.340 -0.010 0.000 0.207 6 L C 2.948 179.860 176.870 0.070 0.000 1.086 6 L CA 1.489 56.387 54.840 0.097 0.000 0.760 6 L CB -0.773 41.339 42.059 0.087 0.000 0.910 6 L HN 0.831 nan 8.230 nan 0.000 0.437 7 R N -0.799 119.779 120.500 0.129 0.000 2.083 7 R HA -0.261 4.073 4.340 -0.010 0.000 0.237 7 R C 2.356 178.584 176.300 -0.120 0.000 1.137 7 R CA 2.252 58.365 56.100 0.020 0.000 0.951 7 R CB -0.348 29.989 30.300 0.062 0.000 0.851 7 R HN 0.600 nan 8.270 nan 0.000 0.434 8 Q N 0.152 119.925 119.800 -0.046 0.000 2.016 8 Q HA -0.203 4.131 4.340 -0.010 0.000 0.200 8 Q C 2.245 178.105 176.000 -0.233 0.000 0.978 8 Q CA 1.800 57.511 55.803 -0.155 0.000 0.833 8 Q CB -0.148 28.624 28.738 0.057 0.000 0.895 8 Q HN 0.415 nan 8.270 nan 0.000 0.427 9 M N 0.205 119.750 119.600 -0.092 0.000 2.082 9 M HA -0.212 4.262 4.480 -0.010 0.000 0.258 9 M C 1.767 177.999 176.300 -0.113 0.000 1.069 9 M CA 1.630 56.898 55.300 -0.054 0.000 1.102 9 M CB -0.011 32.644 32.600 0.091 0.000 1.336 9 M HN 0.347 nan 8.290 nan 0.000 0.404 10 L N -1.067 120.087 121.223 -0.115 0.000 2.313 10 L HA 0.012 4.346 4.340 -0.010 0.000 0.214 10 L C 2.559 179.298 176.870 -0.219 0.000 1.119 10 L CA 0.731 55.476 54.840 -0.157 0.000 0.809 10 L CB -1.184 40.802 42.059 -0.120 0.000 0.933 10 L HN 0.490 nan 8.230 nan 0.000 0.449 11 G N -0.187 108.477 108.800 -0.227 0.000 2.422 11 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.218 11 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.218 11 G C 1.484 176.221 174.900 -0.272 0.000 1.146 11 G CA 0.310 45.259 45.100 -0.251 0.000 0.769 11 G HN 0.264 nan 8.290 nan 0.000 0.547 12 E N 0.694 120.711 120.200 -0.305 0.000 2.107 12 E HA -0.018 4.326 4.350 -0.010 0.000 0.191 12 E C 2.898 179.281 176.600 -0.362 0.000 0.982 12 E CA 0.914 57.169 56.400 -0.241 0.000 0.809 12 E CB -0.246 29.255 29.700 -0.332 0.000 0.756 12 E HN 0.389 nan 8.360 nan 0.000 0.459 13 A N 1.298 123.746 122.820 -0.621 0.000 1.929 13 A HA -0.139 4.175 4.320 -0.010 0.000 0.216 13 A C 2.179 179.364 177.584 -0.664 0.000 1.176 13 A CA 1.266 52.570 52.037 -1.222 0.000 0.628 13 A CB -0.355 18.152 19.000 -0.821 0.000 0.816 13 A HN 0.074 nan 8.150 nan 0.000 0.444 14 R N 0.018 120.282 120.500 -0.394 0.000 2.070 14 R HA -0.167 4.167 4.340 -0.010 0.000 0.233 14 R C 2.289 178.432 176.300 -0.262 0.000 1.137 14 R CA 1.990 57.927 56.100 -0.271 0.000 0.945 14 R CB -0.301 29.874 30.300 -0.209 0.000 0.845 14 R HN 0.505 nan 8.270 nan 0.000 0.430 15 K N -0.671 119.557 120.400 -0.287 0.000 2.059 15 K HA -0.208 4.106 4.320 -0.010 0.000 0.212 15 K C 1.282 177.608 176.600 -0.456 0.000 1.050 15 K CA 1.860 57.937 56.287 -0.350 0.000 0.927 15 K CB -0.084 32.195 32.500 -0.368 0.000 0.714 15 K HN 0.474 nan 8.250 nan 0.000 0.447 16 H N -0.177 118.786 119.070 -0.178 0.000 2.586 16 H HA 0.150 4.700 4.556 -0.010 0.000 0.273 16 H C -0.163 175.155 175.328 -0.017 0.000 0.997 16 H CA 0.238 56.261 56.048 -0.042 0.000 1.177 16 H CB 0.611 30.423 29.762 0.084 0.000 1.471 16 H HN 0.167 nan 8.280 nan 0.000 0.538 17 K N 0.570 120.924 120.400 -0.075 0.000 3.125 17 K HA -0.213 4.101 4.320 -0.010 0.000 0.268 17 K C -0.832 175.806 176.600 0.063 0.000 1.078 17 K CA 0.587 56.853 56.287 -0.036 0.000 0.775 17 K CB -2.151 30.358 32.500 0.014 0.000 1.253 17 K HN 0.458 nan 8.250 nan 0.000 0.486 18 Y N -2.300 117.997 120.300 -0.005 0.000 2.659 18 Y HA 0.796 5.339 4.550 -0.011 0.000 0.333 18 Y C 0.486 176.380 175.900 -0.010 0.000 1.064 18 Y CA -0.937 57.172 58.100 0.016 0.000 1.141 18 Y CB 1.320 39.788 38.460 0.015 0.000 1.316 18 Y HN -0.039 nan 8.280 nan 0.000 0.509 19 G N -0.071 108.902 108.800 0.289 0.000 2.481 19 G HA2 0.580 4.534 3.960 -0.010 0.000 0.315 19 G HA3 0.580 4.534 3.960 -0.010 0.000 0.315 19 G C -2.039 172.980 174.900 0.199 0.000 1.231 19 G CA -1.125 44.025 45.100 0.082 0.000 0.968 19 G HN 0.637 nan 8.290 nan 0.000 0.482 20 V N 0.819 120.764 119.914 0.051 0.000 2.409 20 V HA 0.633 4.747 4.120 -0.010 0.000 0.291 20 V C 0.988 177.038 176.094 -0.073 0.000 1.020 20 V CA -0.604 61.757 62.300 0.103 0.000 0.848 20 V CB 1.170 33.051 31.823 0.098 0.000 0.990 20 V HN 0.991 nan 8.190 nan 0.000 0.430 21 G N 3.317 112.138 108.800 0.036 0.000 2.441 21 G HA2 0.500 4.454 3.960 -0.010 0.000 0.243 21 G HA3 0.500 4.454 3.960 -0.010 0.000 0.243 21 G C -0.031 174.441 174.900 -0.713 0.000 1.281 21 G CA 0.257 45.142 45.100 -0.359 0.000 0.854 21 G HN 1.188 nan 8.290 nan 0.000 0.560 22 A N 1.797 124.131 122.820 -0.809 0.000 2.310 22 A HA 0.725 5.039 4.320 -0.010 0.000 0.304 22 A C -1.055 176.217 177.584 -0.519 0.000 1.231 22 A CA -0.624 51.119 52.037 -0.491 0.000 0.799 22 A CB 0.608 19.425 19.000 -0.304 0.000 1.162 22 A HN 0.525 nan 8.150 nan 0.000 0.486 23 F N 1.447 121.427 119.950 0.049 0.000 2.444 23 F HA 0.366 4.885 4.527 -0.014 0.000 0.342 23 F C 0.392 176.218 175.800 0.043 0.000 1.121 23 F CA -0.813 57.217 58.000 0.049 0.000 0.997 23 F CB 1.591 40.620 39.000 0.049 0.000 1.130 23 F HN 0.553 nan 8.300 nan 0.000 0.454 24 N N 1.512 120.332 118.700 0.200 0.000 2.492 24 N HA 0.447 5.181 4.740 -0.010 0.000 0.260 24 N C -0.933 174.652 175.510 0.125 0.000 1.215 24 N CA -0.219 52.911 53.050 0.133 0.000 0.923 24 N CB 1.004 39.543 38.487 0.088 0.000 1.092 24 N HN 0.427 nan 8.380 nan 0.000 0.448 25 V N -0.435 119.543 119.914 0.106 0.000 2.680 25 V HA 0.583 4.697 4.120 -0.010 0.000 0.309 25 V C -0.028 176.122 176.094 0.092 0.000 1.052 25 V CA -0.725 61.629 62.300 0.091 0.000 0.908 25 V CB 2.225 34.102 31.823 0.090 0.000 1.001 25 V HN 0.662 nan 8.190 nan 0.000 0.431 26 N N 2.184 120.935 118.700 0.085 0.000 2.266 26 N HA 0.124 4.858 4.740 -0.010 0.000 0.217 26 N C -0.155 175.486 175.510 0.218 0.000 1.211 26 N CA 0.575 53.698 53.050 0.121 0.000 0.881 26 N CB 0.948 39.412 38.487 -0.037 0.000 1.153 26 N HN 0.959 nan 8.380 nan 0.000 0.489 27 N N -0.613 118.178 118.700 0.152 0.000 3.344 27 N HA 0.131 4.865 4.740 -0.010 0.000 0.296 27 N C 0.382 175.948 175.510 0.093 0.000 1.571 27 N CA -0.623 52.518 53.050 0.151 0.000 0.844 27 N CB 0.669 39.270 38.487 0.189 0.000 1.718 27 N HN -0.241 nan 8.380 nan 0.000 0.589 28 M N 0.096 119.739 119.600 0.072 0.000 2.059 28 M HA -0.075 4.399 4.480 -0.010 0.000 0.259 28 M C 0.929 177.249 176.300 0.034 0.000 1.072 28 M CA 2.078 57.408 55.300 0.051 0.000 1.117 28 M CB -0.328 32.294 32.600 0.036 0.000 1.320 28 M HN 0.643 nan 8.290 nan 0.000 0.408 29 E N 0.437 120.651 120.200 0.023 0.000 2.130 29 E HA -0.253 4.091 4.350 -0.010 0.000 0.196 29 E C 1.966 178.567 176.600 0.002 0.000 0.998 29 E CA 1.774 58.178 56.400 0.006 0.000 0.806 29 E CB -0.275 29.424 29.700 -0.001 0.000 0.738 29 E HN 0.641 nan 8.360 nan 0.000 0.459 30 Q N -0.141 119.667 119.800 0.014 0.000 2.050 30 Q HA -0.110 4.224 4.340 -0.010 0.000 0.202 30 Q C 2.276 178.275 176.000 -0.002 0.000 0.980 30 Q CA 1.235 57.039 55.803 0.002 0.000 0.840 30 Q CB -0.149 28.602 28.738 0.020 0.000 0.898 30 Q HN 0.352 nan 8.270 nan 0.000 0.424 31 I N 0.613 121.198 120.570 0.024 0.000 2.226 31 I HA -0.310 3.854 4.170 -0.010 0.000 0.245 31 I C 2.375 178.499 176.117 0.013 0.000 1.100 31 I CA 1.276 62.593 61.300 0.029 0.000 1.374 31 I CB -0.286 37.745 38.000 0.052 0.000 1.057 31 I HN 0.272 nan 8.210 nan 0.000 0.413 32 Q N 0.568 120.376 119.800 0.014 0.000 2.084 32 Q HA -0.141 4.193 4.340 -0.010 0.000 0.202 32 Q C 2.414 178.400 176.000 -0.024 0.000 0.978 32 Q CA 1.628 57.438 55.803 0.011 0.000 0.844 32 Q CB -0.449 28.296 28.738 0.010 0.000 0.898 32 Q HN 0.647 nan 8.270 nan 0.000 0.426 33 G N 1.047 109.822 108.800 -0.043 0.000 2.446 33 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.217 33 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.217 33 G C 1.399 176.222 174.900 -0.127 0.000 1.168 33 G CA 0.850 45.904 45.100 -0.078 0.000 0.771 33 G HN 0.227 nan 8.290 nan 0.000 0.551 34 I N 0.433 120.917 120.570 -0.144 0.000 2.202 34 I HA -0.141 4.023 4.170 -0.010 0.000 0.242 34 I C 2.819 178.845 176.117 -0.152 0.000 1.091 34 I CA 0.830 61.995 61.300 -0.226 0.000 1.368 34 I CB -0.140 37.748 38.000 -0.186 0.000 1.058 34 I HN 0.082 nan 8.210 nan 0.000 0.410 35 M N 0.387 119.934 119.600 -0.087 0.000 2.213 35 M HA -0.159 4.315 4.480 -0.010 0.000 0.263 35 M C 2.145 178.343 176.300 -0.170 0.000 1.062 35 M CA 1.633 56.865 55.300 -0.113 0.000 1.105 35 M CB -1.070 31.507 32.600 -0.038 0.000 1.385 35 M HN 0.188 nan 8.290 nan 0.000 0.417 36 K N -0.090 120.245 120.400 -0.109 0.000 2.148 36 K HA -0.013 4.301 4.320 -0.010 0.000 0.204 36 K C 2.084 178.617 176.600 -0.112 0.000 1.050 36 K CA 1.359 57.588 56.287 -0.097 0.000 0.942 36 K CB -0.192 32.275 32.500 -0.056 0.000 0.724 36 K HN 0.289 nan 8.250 nan 0.000 0.446 37 A N 1.570 124.315 122.820 -0.125 0.000 1.872 37 A HA -0.109 4.205 4.320 -0.010 0.000 0.214 37 A C 2.423 179.944 177.584 -0.104 0.000 1.187 37 A CA 1.593 53.557 52.037 -0.121 0.000 0.614 37 A CB -0.737 18.166 19.000 -0.162 0.000 0.826 37 A HN 0.168 nan 8.150 nan 0.000 0.442 38 V N -2.377 117.475 119.914 -0.104 0.000 2.626 38 V HA -0.126 3.988 4.120 -0.010 0.000 0.252 38 V C 2.137 178.169 176.094 -0.103 0.000 1.067 38 V CA 1.902 64.163 62.300 -0.064 0.000 1.081 38 V CB -1.190 30.628 31.823 -0.009 0.000 0.686 38 V HN 0.178 nan 8.190 nan 0.000 0.468 39 V N 0.612 120.423 119.914 -0.171 0.000 2.307 39 V HA -0.276 3.838 4.120 -0.010 0.000 0.245 39 V C 2.781 178.810 176.094 -0.109 0.000 1.045 39 V CA 2.485 64.671 62.300 -0.190 0.000 1.024 39 V CB -0.744 30.890 31.823 -0.313 0.000 0.651 39 V HN 0.683 nan 8.190 nan 0.000 0.449 40 Q N -0.257 119.486 119.800 -0.094 0.000 2.170 40 Q HA -0.151 4.183 4.340 -0.010 0.000 0.203 40 Q C 1.778 177.738 176.000 -0.066 0.000 0.976 40 Q CA 1.572 57.334 55.803 -0.068 0.000 0.858 40 Q CB -0.042 28.658 28.738 -0.064 0.000 0.907 40 Q HN 0.617 nan 8.270 nan 0.000 0.433 41 L N 0.397 121.579 121.223 -0.069 0.000 2.628 41 L HA 0.189 4.523 4.340 -0.010 0.000 0.229 41 L C -0.259 176.566 176.870 -0.075 0.000 1.137 41 L CA -0.186 54.614 54.840 -0.067 0.000 0.909 41 L CB 0.172 42.198 42.059 -0.055 0.000 1.137 41 L HN 0.071 nan 8.230 nan 0.000 0.470 42 K N 0.703 121.057 120.400 -0.076 0.000 3.490 42 K HA -0.200 4.114 4.320 -0.010 0.000 0.273 42 K C 0.134 176.690 176.600 -0.073 0.000 0.916 42 K CA 0.462 56.702 56.287 -0.078 0.000 0.718 42 K CB -1.314 31.133 32.500 -0.089 0.000 1.477 42 K HN 0.302 nan 8.250 nan 0.000 0.452 43 S N 0.437 116.111 115.700 -0.042 0.000 2.536 43 S HA 0.638 5.102 4.470 -0.010 0.000 0.298 43 S C -2.458 172.168 174.600 0.044 0.000 1.083 43 S CA -1.858 56.343 58.200 0.002 0.000 0.995 43 S CB 1.403 64.622 63.200 0.033 0.000 1.058 43 S HN 0.078 nan 8.310 nan 0.000 0.488 44 P HA 0.348 nan 4.420 nan 0.000 0.273 44 P C -0.947 176.445 177.300 0.153 0.000 1.250 44 P CA -0.399 62.784 63.100 0.139 0.000 0.793 44 P CB 0.821 32.669 31.700 0.246 0.000 1.011 45 V N 1.111 121.113 119.914 0.145 0.000 3.120 45 V HA 0.492 4.605 4.120 -0.010 0.000 0.303 45 V C -1.287 174.880 176.094 0.121 0.000 1.238 45 V CA -0.927 61.471 62.300 0.164 0.000 1.008 45 V CB 2.208 34.139 31.823 0.181 0.000 1.064 45 V HN 0.310 nan 8.190 nan 0.000 0.434 46 I N 5.498 126.125 120.570 0.096 0.000 2.418 46 I HA 0.488 4.652 4.170 -0.010 0.000 0.287 46 I C -0.854 175.312 176.117 0.081 0.000 1.008 46 I CA -0.439 60.883 61.300 0.038 0.000 1.104 46 I CB 1.770 39.728 38.000 -0.071 0.000 1.264 46 I HN 0.363 nan 8.210 nan 0.000 0.438 47 L N 7.129 128.398 121.223 0.076 0.000 2.280 47 L HA 0.469 4.802 4.340 -0.010 0.000 0.287 47 L C -0.365 176.543 176.870 0.064 0.000 1.023 47 L CA -0.604 54.291 54.840 0.092 0.000 0.819 47 L CB 1.233 43.324 42.059 0.053 0.000 1.212 47 L HN 0.601 nan 8.230 nan 0.000 0.420 48 Q N 2.339 122.205 119.800 0.110 0.000 2.309 48 Q HA 0.654 4.988 4.340 -0.010 0.000 0.264 48 Q C -1.329 174.755 176.000 0.139 0.000 1.008 48 Q CA -0.838 55.056 55.803 0.153 0.000 0.853 48 Q CB 2.302 31.191 28.738 0.252 0.000 1.314 48 Q HN 0.490 nan 8.270 nan 0.000 0.448 49 C N 2.204 121.613 119.300 0.181 0.000 2.319 49 C HA 0.614 5.068 4.460 -0.010 0.000 0.323 49 C C 0.611 175.723 174.990 0.204 0.000 1.277 49 C CA -0.668 58.478 59.018 0.213 0.000 1.517 49 C CB 0.482 28.414 27.740 0.319 0.000 2.206 49 C HN 0.964 nan 8.230 nan 0.000 0.486 50 S N 3.015 118.800 115.700 0.143 0.000 2.655 50 S HA 0.324 4.788 4.470 -0.010 0.000 0.265 50 S C 1.138 175.797 174.600 0.098 0.000 1.240 50 S CA -0.405 57.862 58.200 0.112 0.000 0.986 50 S CB 0.798 64.036 63.200 0.064 0.000 0.985 50 S HN 0.803 nan 8.310 nan 0.000 0.562 51 R N 0.205 120.747 120.500 0.071 0.000 2.092 51 R HA -0.016 4.318 4.340 -0.010 0.000 0.231 51 R C 2.275 178.611 176.300 0.061 0.000 1.119 51 R CA 1.425 57.558 56.100 0.054 0.000 0.970 51 R CB -1.227 29.093 30.300 0.034 0.000 0.864 51 R HN 0.878 nan 8.270 nan 0.000 0.440 52 G N -0.223 108.606 108.800 0.047 0.000 2.408 52 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.217 52 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.217 52 G C 1.444 176.399 174.900 0.091 0.000 1.150 52 G CA 0.681 45.810 45.100 0.049 0.000 0.776 52 G HN 0.455 nan 8.290 nan 0.000 0.542 53 A N 0.585 123.462 122.820 0.095 0.000 1.898 53 A HA 0.155 4.469 4.320 -0.010 0.000 0.216 53 A C 2.404 180.106 177.584 0.198 0.000 1.181 53 A CA 1.091 53.215 52.037 0.144 0.000 0.620 53 A CB -0.376 18.701 19.000 0.128 0.000 0.819 53 A HN 0.337 nan 8.150 nan 0.000 0.442 54 L N -0.563 120.755 121.223 0.159 0.000 2.083 54 L HA -0.177 4.157 4.340 -0.010 0.000 0.209 54 L C 2.611 179.562 176.870 0.135 0.000 1.083 54 L CA 1.806 56.734 54.840 0.148 0.000 0.752 54 L CB -0.366 41.757 42.059 0.107 0.000 0.899 54 L HN 0.467 nan 8.230 nan 0.000 0.433 55 K N -0.312 120.165 120.400 0.127 0.000 2.025 55 K HA -0.256 4.058 4.320 -0.010 0.000 0.207 55 K C 2.337 179.026 176.600 0.148 0.000 1.049 55 K CA 1.518 57.874 56.287 0.114 0.000 0.933 55 K CB -0.283 32.275 32.500 0.097 0.000 0.714 55 K HN 0.126 nan 8.250 nan 0.000 0.438 56 Y N 1.440 121.768 120.300 0.047 0.000 2.256 56 Y HA -0.182 4.361 4.550 -0.012 0.000 0.288 56 Y C 1.775 177.702 175.900 0.045 0.000 1.155 56 Y CA 1.897 60.020 58.100 0.038 0.000 1.203 56 Y CB -0.033 38.447 38.460 0.033 0.000 0.980 56 Y HN 0.181 nan 8.280 nan 0.000 0.530 57 S N -1.446 114.318 115.700 0.106 0.000 2.574 57 S HA 0.145 4.609 4.470 -0.010 0.000 0.242 57 S C 0.038 174.755 174.600 0.194 0.000 0.982 57 S CA 0.118 58.367 58.200 0.082 0.000 0.977 57 S CB -0.285 63.032 63.200 0.195 0.000 0.814 57 S HN 0.469 nan 8.310 nan 0.000 0.464 58 D N 1.321 121.799 120.400 0.131 0.000 2.860 58 D HA -0.300 4.334 4.640 -0.010 0.000 0.229 58 D C 0.895 177.269 176.300 0.124 0.000 1.169 58 D CA 1.211 55.294 54.000 0.137 0.000 0.737 58 D CB -1.636 39.281 40.800 0.195 0.000 1.080 58 D HN 0.595 nan 8.370 nan 0.000 0.424 59 M N -2.644 117.034 119.600 0.130 0.000 2.760 59 M HA -0.410 4.064 4.480 -0.010 0.000 0.130 59 M C 1.629 177.984 176.300 0.091 0.000 0.719 59 M CA 2.520 57.885 55.300 0.109 0.000 0.496 59 M CB -1.430 31.207 32.600 0.061 0.000 1.854 59 M HN 0.313 nan 8.290 nan 0.000 0.250 60 I N 0.447 121.027 120.570 0.016 0.000 2.264 60 I HA -0.245 3.919 4.170 -0.010 0.000 0.248 60 I C 1.936 178.003 176.117 -0.083 0.000 1.111 60 I CA 2.139 63.394 61.300 -0.076 0.000 1.382 60 I CB -0.453 37.426 38.000 -0.202 0.000 1.060 60 I HN 0.386 nan 8.210 nan 0.000 0.418 61 Y N -0.755 119.568 120.300 0.038 0.000 2.181 61 Y HA -0.202 4.381 4.550 0.055 0.000 0.288 61 Y C 2.312 178.246 175.900 0.057 0.000 1.146 61 Y CA 1.549 59.670 58.100 0.035 0.000 1.164 61 Y CB -0.738 37.730 38.460 0.013 0.000 0.982 61 Y HN 0.198 nan 8.280 nan 0.000 0.515 62 L N 0.729 122.090 121.223 0.230 0.000 2.056 62 L HA -0.159 4.175 4.340 -0.010 0.000 0.207 62 L C 2.392 179.354 176.870 0.153 0.000 1.078 62 L CA 1.762 56.715 54.840 0.188 0.000 0.749 62 L CB -0.762 41.418 42.059 0.202 0.000 0.901 62 L HN 0.125 nan 8.230 nan 0.000 0.433 63 K N -0.832 119.659 120.400 0.153 0.000 2.063 63 K HA -0.212 4.102 4.320 -0.010 0.000 0.208 63 K C 2.041 178.694 176.600 0.089 0.000 1.048 63 K CA 1.291 57.663 56.287 0.141 0.000 0.928 63 K CB 0.037 32.615 32.500 0.131 0.000 0.713 63 K HN 0.172 nan 8.250 nan 0.000 0.442 64 K N 0.834 121.274 120.400 0.068 0.000 2.057 64 K HA -0.074 4.240 4.320 -0.010 0.000 0.206 64 K C 2.232 178.871 176.600 0.065 0.000 1.050 64 K CA 0.948 57.265 56.287 0.049 0.000 0.935 64 K CB -0.301 32.211 32.500 0.020 0.000 0.715 64 K HN 0.245 nan 8.250 nan 0.000 0.439 65 L N 0.491 121.768 121.223 0.090 0.000 2.042 65 L HA -0.260 4.074 4.340 -0.010 0.000 0.210 65 L C 2.660 179.568 176.870 0.063 0.000 1.076 65 L CA 1.138 56.027 54.840 0.082 0.000 0.749 65 L CB -0.614 41.504 42.059 0.099 0.000 0.893 65 L HN 0.160 nan 8.230 nan 0.000 0.432 66 C N -0.424 118.911 119.300 0.058 0.000 2.435 66 C HA -0.114 4.340 4.460 -0.010 0.000 0.279 66 C C 2.608 177.619 174.990 0.036 0.000 1.321 66 C CA 0.396 59.435 59.018 0.035 0.000 1.752 66 C CB -0.774 26.964 27.740 -0.004 0.000 1.959 66 C HN 0.504 nan 8.230 nan 0.000 0.500 67 E N 1.070 121.295 120.200 0.040 0.000 2.077 67 E HA -0.156 4.187 4.350 -0.010 0.000 0.193 67 E C 2.404 179.020 176.600 0.027 0.000 0.989 67 E CA 1.301 57.721 56.400 0.034 0.000 0.800 67 E CB -0.232 29.487 29.700 0.033 0.000 0.746 67 E HN 0.669 nan 8.360 nan 0.000 0.452 68 A N 1.469 124.306 122.820 0.029 0.000 1.908 68 A HA -0.161 4.153 4.320 -0.010 0.000 0.218 68 A C 2.370 179.963 177.584 0.015 0.000 1.181 68 A CA 1.773 53.820 52.037 0.016 0.000 0.627 68 A CB -0.605 18.407 19.000 0.022 0.000 0.818 68 A HN 0.305 nan 8.150 nan 0.000 0.445 69 A N -0.329 122.519 122.820 0.047 0.000 1.877 69 A HA -0.026 4.288 4.320 -0.010 0.000 0.216 69 A C 2.152 179.793 177.584 0.094 0.000 1.186 69 A CA 1.468 53.562 52.037 0.095 0.000 0.620 69 A CB -0.617 18.446 19.000 0.104 0.000 0.822 69 A HN 0.464 nan 8.150 nan 0.000 0.443 70 L N -0.938 120.322 121.223 0.061 0.000 2.131 70 L HA -0.194 4.140 4.340 -0.010 0.000 0.210 70 L C 2.624 179.513 176.870 0.032 0.000 1.092 70 L CA 1.815 56.687 54.840 0.054 0.000 0.759 70 L CB -0.311 41.773 42.059 0.041 0.000 0.903 70 L HN 0.586 nan 8.230 nan 0.000 0.435 71 E N 0.172 120.375 120.200 0.005 0.000 2.122 71 E HA -0.215 4.129 4.350 -0.010 0.000 0.190 71 E C 2.192 178.749 176.600 -0.073 0.000 0.977 71 E CA 0.590 56.977 56.400 -0.021 0.000 0.820 71 E CB 0.203 29.891 29.700 -0.019 0.000 0.770 71 E HN 0.263 nan 8.360 nan 0.000 0.462 72 K N -0.416 119.900 120.400 -0.140 0.000 2.155 72 K HA -0.090 4.224 4.320 -0.010 0.000 0.203 72 K C 0.190 176.482 176.600 -0.513 0.000 1.052 72 K CA 0.889 56.970 56.287 -0.343 0.000 0.948 72 K CB 0.191 32.422 32.500 -0.448 0.000 0.728 72 K HN 0.190 nan 8.250 nan 0.000 0.448 73 H N 0.246 119.316 119.070 0.001 0.000 2.336 73 H HA 0.158 4.707 4.556 -0.013 0.000 0.230 73 H C -2.120 173.208 175.328 -0.001 0.000 1.426 73 H CA -1.774 54.273 56.048 -0.002 0.000 1.359 73 H CB 1.292 31.054 29.762 -0.001 0.000 1.555 73 H HN 0.213 nan 8.280 nan 0.000 0.512 74 P HA -0.170 nan 4.420 nan 0.000 0.218 74 P C 0.903 178.226 177.300 0.039 0.000 1.146 74 P CA 1.214 64.339 63.100 0.042 0.000 0.813 74 P CB 0.379 32.089 31.700 0.017 0.000 0.778 75 D N -1.074 119.351 120.400 0.042 0.000 2.349 75 D HA -0.024 4.610 4.640 -0.010 0.000 0.224 75 D C 0.654 176.952 176.300 -0.005 0.000 1.029 75 D CA 0.176 54.182 54.000 0.012 0.000 0.879 75 D CB -0.236 40.568 40.800 0.007 0.000 0.906 75 D HN 0.140 nan 8.370 nan 0.000 0.528 76 I N 1.835 122.420 120.570 0.025 0.000 2.315 76 I HA 0.262 4.426 4.170 -0.010 0.000 0.291 76 I C -2.438 173.694 176.117 0.024 0.000 1.006 76 I CA -2.931 58.373 61.300 0.008 0.000 1.265 76 I CB 1.069 39.075 38.000 0.010 0.000 1.387 76 I HN -0.348 nan 8.210 nan 0.000 0.475 77 P HA 0.291 nan 4.420 nan 0.000 0.271 77 P C -0.524 176.837 177.300 0.101 0.000 1.233 77 P CA 0.224 63.368 63.100 0.073 0.000 0.764 77 P CB 0.436 32.203 31.700 0.113 0.000 0.825 78 I N 3.429 124.058 120.570 0.098 0.000 2.439 78 I HA 0.256 4.420 4.170 -0.010 0.000 0.285 78 I C -0.163 176.005 176.117 0.084 0.000 1.021 78 I CA -0.810 60.542 61.300 0.087 0.000 1.091 78 I CB 1.674 39.717 38.000 0.071 0.000 1.242 78 I HN 0.319 nan 8.210 nan 0.000 0.439 79 C N 8.239 127.588 119.300 0.081 0.000 2.295 79 C HA 0.548 5.002 4.460 -0.010 0.000 0.331 79 C C -0.036 174.972 174.990 0.030 0.000 1.280 79 C CA -0.473 58.589 59.018 0.073 0.000 1.746 79 C CB -0.185 27.601 27.740 0.076 0.000 2.328 79 C HN 0.537 nan 8.230 nan 0.000 0.521 80 I N 6.394 126.954 120.570 -0.017 0.000 2.307 80 I HA 0.285 4.449 4.170 -0.010 0.000 0.289 80 I C -0.016 176.010 176.117 -0.152 0.000 1.021 80 I CA 0.158 61.335 61.300 -0.205 0.000 1.224 80 I CB 0.415 38.178 38.000 -0.395 0.000 1.376 80 I HN 0.782 nan 8.210 nan 0.000 0.470 81 H N 5.978 124.941 119.070 -0.179 0.000 2.489 81 H HA 0.470 5.019 4.556 -0.011 0.000 0.343 81 H C -0.938 174.555 175.328 0.274 0.000 1.086 81 H CA -0.775 55.320 56.048 0.079 0.000 1.198 81 H CB 1.750 31.546 29.762 0.058 0.000 1.490 81 H HN 0.476 nan 8.280 nan 0.000 0.504 82 L N 5.282 126.593 121.223 0.146 0.000 2.456 82 L HA 0.304 4.638 4.340 -0.010 0.000 0.277 82 L C 0.953 177.666 176.870 -0.261 0.000 1.124 82 L CA 0.611 55.529 54.840 0.131 0.000 0.880 82 L CB -0.059 41.995 42.059 -0.009 0.000 1.192 82 L HN 0.918 nan 8.230 nan 0.000 0.463 83 A N 4.197 127.020 122.820 0.006 0.000 1.933 83 A HA -0.162 4.152 4.320 -0.010 0.000 0.218 83 A C 1.021 178.686 177.584 0.135 0.000 1.175 83 A CA 1.626 53.717 52.037 0.090 0.000 0.628 83 A CB -0.529 18.577 19.000 0.178 0.000 0.814 83 A HN 0.921 nan 8.150 nan 0.000 0.444 84 H N -2.169 116.926 119.070 0.043 0.000 2.922 84 H HA 0.394 4.943 4.556 -0.012 0.000 0.219 84 H C 0.258 175.613 175.328 0.044 0.000 1.356 84 H CA -0.104 55.994 56.048 0.084 0.000 1.424 84 H CB -0.177 29.657 29.762 0.119 0.000 2.045 84 H HN 0.404 nan 8.280 nan 0.000 0.595 85 G N 0.489 109.343 108.800 0.089 0.000 2.442 85 G HA2 0.126 4.080 3.960 -0.010 0.000 0.249 85 G HA3 0.126 4.080 3.960 -0.010 0.000 0.249 85 G C 0.561 175.517 174.900 0.093 0.000 1.263 85 G CA -0.010 45.126 45.100 0.061 0.000 0.846 85 G HN 0.688 nan 8.290 nan 0.000 0.555 86 D N -0.772 119.679 120.400 0.084 0.000 2.441 86 D HA 0.066 4.700 4.640 -0.010 0.000 0.210 86 D C 1.051 177.379 176.300 0.048 0.000 1.102 86 D CA 0.488 54.546 54.000 0.096 0.000 0.840 86 D CB 0.206 41.075 40.800 0.114 0.000 0.990 86 D HN 0.489 nan 8.370 nan 0.000 0.505 87 T N -3.040 111.517 114.554 0.005 0.000 2.865 87 T HA 0.373 4.717 4.350 -0.010 0.000 0.294 87 T C 0.632 175.288 174.700 -0.072 0.000 1.119 87 T CA -0.835 61.247 62.100 -0.031 0.000 1.007 87 T CB 1.571 70.418 68.868 -0.036 0.000 1.225 87 T HN -0.106 nan 8.240 nan 0.000 0.515 88 L N 0.534 121.695 121.223 -0.103 0.000 2.093 88 L HA 0.109 4.443 4.340 -0.010 0.000 0.208 88 L C 2.510 179.254 176.870 -0.210 0.000 1.085 88 L CA 1.804 56.544 54.840 -0.167 0.000 0.755 88 L CB -1.016 40.933 42.059 -0.184 0.000 0.904 88 L HN 0.804 nan 8.230 nan 0.000 0.435 89 E N -0.185 119.921 120.200 -0.158 0.000 2.085 89 E HA -0.207 4.137 4.350 -0.010 0.000 0.194 89 E C 2.300 178.819 176.600 -0.134 0.000 0.994 89 E CA 1.574 57.886 56.400 -0.147 0.000 0.801 89 E CB -0.148 29.494 29.700 -0.096 0.000 0.743 89 E HN 0.751 nan 8.360 nan 0.000 0.453 90 S N -0.243 115.393 115.700 -0.105 0.000 2.402 90 S HA -0.078 4.386 4.470 -0.010 0.000 0.229 90 S C 2.222 176.743 174.600 -0.132 0.000 1.021 90 S CA 1.037 59.178 58.200 -0.098 0.000 0.974 90 S CB -0.393 62.772 63.200 -0.059 0.000 0.800 90 S HN 0.033 nan 8.310 nan 0.000 0.484 91 V N 2.375 122.206 119.914 -0.138 0.000 2.358 91 V HA -0.120 3.994 4.120 -0.010 0.000 0.246 91 V C 2.648 178.658 176.094 -0.140 0.000 1.047 91 V CA 1.905 64.126 62.300 -0.131 0.000 1.035 91 V CB -0.610 31.144 31.823 -0.115 0.000 0.658 91 V HN 0.507 nan 8.190 nan 0.000 0.452 92 K N -0.490 119.768 120.400 -0.236 0.000 2.097 92 K HA -0.181 4.133 4.320 -0.010 0.000 0.206 92 K C 2.219 178.769 176.600 -0.083 0.000 1.049 92 K CA 1.549 57.728 56.287 -0.180 0.000 0.933 92 K CB -0.320 32.004 32.500 -0.293 0.000 0.717 92 K HN 0.320 nan 8.250 nan 0.000 0.442 93 M N 1.347 120.871 119.600 -0.127 0.000 2.065 93 M HA -0.169 4.305 4.480 -0.010 0.000 0.259 93 M C 2.203 178.380 176.300 -0.204 0.000 1.069 93 M CA 2.021 57.243 55.300 -0.129 0.000 1.110 93 M CB -0.547 31.976 32.600 -0.127 0.000 1.328 93 M HN 0.149 nan 8.290 nan 0.000 0.405 94 A N 0.538 123.169 122.820 -0.315 0.000 1.902 94 A HA -0.150 4.164 4.320 -0.010 0.000 0.217 94 A C 2.142 179.499 177.584 -0.379 0.000 1.181 94 A CA 1.667 53.312 52.037 -0.653 0.000 0.623 94 A CB -0.942 17.652 19.000 -0.677 0.000 0.818 94 A HN 0.622 nan 8.150 nan 0.000 0.443 95 I N -0.230 120.277 120.570 -0.106 0.000 2.286 95 I HA -0.219 3.945 4.170 -0.010 0.000 0.248 95 I C 1.710 177.858 176.117 0.051 0.000 1.115 95 I CA 1.370 62.702 61.300 0.053 0.000 1.392 95 I CB -0.406 37.687 38.000 0.155 0.000 1.065 95 I HN 0.255 nan 8.210 nan 0.000 0.418 96 D N 0.812 121.221 120.400 0.014 0.000 2.144 96 D HA -0.108 4.526 4.640 -0.010 0.000 0.199 96 D C 2.183 178.498 176.300 0.024 0.000 0.984 96 D CA 1.120 55.133 54.000 0.023 0.000 0.834 96 D CB -0.146 40.657 40.800 0.006 0.000 0.955 96 D HN 0.302 nan 8.370 nan 0.000 0.465 97 L N -0.560 120.657 121.223 -0.010 0.000 2.551 97 L HA 0.052 4.386 4.340 -0.010 0.000 0.228 97 L C 1.549 178.538 176.870 0.199 0.000 1.153 97 L CA 0.684 55.562 54.840 0.063 0.000 0.851 97 L CB -0.156 41.910 42.059 0.011 0.000 0.959 97 L HN 0.181 nan 8.230 nan 0.000 0.451 98 G N -0.984 107.933 108.800 0.196 0.000 2.176 98 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.232 98 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.232 98 G C 0.314 175.418 174.900 0.341 0.000 0.986 98 G CA -0.596 44.640 45.100 0.226 0.000 0.643 98 G HN 0.206 nan 8.290 nan 0.000 0.522 99 F N 1.434 121.424 119.950 0.067 0.000 2.586 99 F HA 0.276 4.776 4.527 -0.044 0.000 0.344 99 F C 1.965 177.822 175.800 0.095 0.000 1.188 99 F CA 0.470 58.519 58.000 0.082 0.000 1.359 99 F CB 0.839 39.883 39.000 0.073 0.000 1.129 99 F HN 0.213 nan 8.300 nan 0.000 0.609 100 S N -0.657 115.199 115.700 0.260 0.000 2.539 100 S HA 0.193 4.657 4.470 -0.010 0.000 0.221 100 S C 0.102 174.850 174.600 0.247 0.000 0.987 100 S CA -0.070 58.257 58.200 0.211 0.000 0.929 100 S CB 0.496 63.791 63.200 0.159 0.000 0.832 100 S HN 0.501 nan 8.310 nan 0.000 0.492 101 S N 0.350 116.232 115.700 0.303 0.000 2.547 101 S HA 0.664 5.128 4.470 -0.010 0.000 0.270 101 S C -1.336 173.445 174.600 0.302 0.000 1.150 101 S CA -0.198 58.205 58.200 0.338 0.000 0.850 101 S CB 1.410 64.857 63.200 0.412 0.000 1.118 101 S HN 1.016 nan 8.310 nan 0.000 0.461 102 V N 1.516 121.547 119.914 0.193 0.000 3.114 102 V HA 0.759 4.873 4.120 -0.010 0.000 0.308 102 V C -0.780 175.300 176.094 -0.023 0.000 1.168 102 V CA -0.950 61.337 62.300 -0.022 0.000 1.015 102 V CB 1.957 33.787 31.823 0.011 0.000 1.050 102 V HN 1.015 nan 8.190 nan 0.000 0.433 103 M N 3.758 123.263 119.600 -0.159 0.000 2.364 103 M HA 0.734 5.207 4.480 -0.010 0.000 0.334 103 M C -1.873 174.404 176.300 -0.038 0.000 1.107 103 M CA -0.858 54.431 55.300 -0.017 0.000 0.988 103 M CB 1.674 34.275 32.600 0.001 0.000 1.673 103 M HN 0.903 nan 8.290 nan 0.000 0.441 104 I N 4.834 125.396 120.570 -0.014 0.000 2.410 104 I HA 0.387 4.551 4.170 -0.010 0.000 0.286 104 I C -1.498 174.615 176.117 -0.007 0.000 1.009 104 I CA -0.083 61.211 61.300 -0.009 0.000 1.111 104 I CB 1.329 39.322 38.000 -0.012 0.000 1.262 104 I HN 0.617 nan 8.210 nan 0.000 0.443 105 D N 6.201 126.604 120.400 0.006 0.000 2.392 105 D HA 0.655 5.289 4.640 -0.010 0.000 0.228 105 D C -0.219 176.153 176.300 0.120 0.000 1.074 105 D CA -0.212 53.803 54.000 0.024 0.000 0.838 105 D CB 1.565 42.380 40.800 0.025 0.000 1.067 105 D HN 0.611 nan 8.370 nan 0.000 0.511 106 A N 2.786 125.665 122.820 0.098 0.000 2.610 106 A HA 0.169 4.483 4.320 -0.010 0.000 0.291 106 A C 1.517 179.191 177.584 0.150 0.000 1.116 106 A CA 0.170 52.332 52.037 0.208 0.000 0.963 106 A CB -0.249 18.813 19.000 0.104 0.000 1.220 106 A HN 0.461 nan 8.150 nan 0.000 0.530 107 S N -0.434 115.264 115.700 -0.004 0.000 2.469 107 S HA -0.170 4.294 4.470 -0.010 0.000 0.238 107 S C 1.217 175.667 174.600 -0.251 0.000 0.998 107 S CA 1.263 59.355 58.200 -0.180 0.000 0.957 107 S CB -0.760 62.264 63.200 -0.294 0.000 0.764 107 S HN 0.669 nan 8.310 nan 0.000 0.514 108 H N 0.587 119.646 119.070 -0.018 0.000 2.533 108 H HA 0.250 4.800 4.556 -0.011 0.000 0.271 108 H C 0.191 175.418 175.328 -0.168 0.000 1.000 108 H CA 0.334 56.324 56.048 -0.097 0.000 1.149 108 H CB -0.000 29.686 29.762 -0.127 0.000 1.375 108 H HN 0.553 nan 8.280 nan 0.000 0.582 109 H N 0.451 119.548 119.070 0.045 0.000 2.544 109 H HA 0.244 4.794 4.556 -0.011 0.000 0.342 109 H C -1.985 173.357 175.328 0.023 0.000 1.185 109 H CA -1.855 54.216 56.048 0.038 0.000 1.264 109 H CB 1.388 31.167 29.762 0.029 0.000 1.607 109 H HN 0.043 nan 8.280 nan 0.000 0.550 110 P HA -0.051 nan 4.420 nan 0.000 0.272 110 P C 0.861 178.267 177.300 0.178 0.000 1.223 110 P CA -0.042 63.150 63.100 0.154 0.000 0.784 110 P CB 0.538 32.321 31.700 0.138 0.000 0.923 111 F N 2.149 122.132 119.950 0.054 0.000 2.039 111 F HA -0.372 4.149 4.527 -0.009 0.000 0.296 111 F C 1.770 177.635 175.800 0.108 0.000 1.119 111 F CA 2.202 60.249 58.000 0.078 0.000 1.211 111 F CB -0.467 38.571 39.000 0.063 0.000 0.956 111 F HN 0.327 nan 8.300 nan 0.000 0.496 112 D N -0.326 120.256 120.400 0.303 0.000 2.182 112 D HA -0.188 4.446 4.640 -0.010 0.000 0.201 112 D C 2.110 178.425 176.300 0.026 0.000 0.986 112 D CA 1.529 55.625 54.000 0.160 0.000 0.847 112 D CB -0.408 40.495 40.800 0.172 0.000 0.942 112 D HN 0.418 nan 8.370 nan 0.000 0.467 113 E N 0.675 120.892 120.200 0.028 0.000 2.112 113 E HA -0.105 4.239 4.350 -0.010 0.000 0.190 113 E C 1.691 178.233 176.600 -0.096 0.000 0.979 113 E CA 0.561 56.934 56.400 -0.045 0.000 0.814 113 E CB -0.239 29.448 29.700 -0.022 0.000 0.762 113 E HN 0.023 nan 8.360 nan 0.000 0.460 114 N N 0.016 118.695 118.700 -0.035 0.000 2.084 114 N HA -0.130 4.604 4.740 -0.010 0.000 0.190 114 N C 1.745 177.269 175.510 0.023 0.000 1.030 114 N CA 1.616 54.665 53.050 -0.002 0.000 0.849 114 N CB -0.394 38.077 38.487 -0.026 0.000 1.012 114 N HN 0.106 nan 8.380 nan 0.000 0.423 115 V N 1.566 121.435 119.914 -0.074 0.000 2.255 115 V HA -0.221 3.893 4.120 -0.010 0.000 0.247 115 V C 2.730 178.726 176.094 -0.162 0.000 1.051 115 V CA 2.056 64.230 62.300 -0.209 0.000 1.018 115 V CB -0.621 31.030 31.823 -0.285 0.000 0.641 115 V HN 0.396 nan 8.190 nan 0.000 0.445 116 R N -0.147 120.286 120.500 -0.112 0.000 2.082 116 R HA -0.177 4.157 4.340 -0.010 0.000 0.234 116 R C 2.316 178.553 176.300 -0.105 0.000 1.136 116 R CA 2.291 58.333 56.100 -0.097 0.000 0.935 116 R CB -0.414 29.841 30.300 -0.075 0.000 0.842 116 R HN 0.479 nan 8.270 nan 0.000 0.430 117 I N 0.261 120.761 120.570 -0.117 0.000 2.163 117 I HA -0.287 3.877 4.170 -0.010 0.000 0.243 117 I C 2.262 178.325 176.117 -0.090 0.000 1.085 117 I CA 1.838 63.069 61.300 -0.115 0.000 1.347 117 I CB -0.501 37.408 38.000 -0.153 0.000 1.044 117 I HN 0.298 nan 8.210 nan 0.000 0.408 118 T N 0.406 114.916 114.554 -0.073 0.000 2.746 118 T HA -0.196 4.148 4.350 -0.010 0.000 0.267 118 T C 1.931 176.550 174.700 -0.136 0.000 1.039 118 T CA 1.250 63.306 62.100 -0.073 0.000 1.142 118 T CB -0.171 68.690 68.868 -0.012 0.000 0.866 118 T HN 0.277 nan 8.240 nan 0.000 0.444 119 K N 0.651 120.955 120.400 -0.159 0.000 2.097 119 K HA -0.120 4.194 4.320 -0.010 0.000 0.206 119 K C 2.430 178.958 176.600 -0.120 0.000 1.049 119 K CA 1.190 57.383 56.287 -0.157 0.000 0.933 119 K CB -0.095 32.321 32.500 -0.141 0.000 0.717 119 K HN 0.432 nan 8.250 nan 0.000 0.442 120 E N 0.304 120.447 120.200 -0.095 0.000 2.058 120 E HA -0.186 4.158 4.350 -0.010 0.000 0.194 120 E C 1.884 178.449 176.600 -0.058 0.000 0.997 120 E CA 1.185 57.544 56.400 -0.068 0.000 0.801 120 E CB 0.167 29.825 29.700 -0.070 0.000 0.746 120 E HN 0.025 nan 8.360 nan 0.000 0.450 121 V N 0.325 120.190 119.914 -0.081 0.000 2.343 121 V HA -0.234 3.880 4.120 -0.010 0.000 0.247 121 V C 2.339 178.369 176.094 -0.106 0.000 1.051 121 V CA 1.321 63.577 62.300 -0.073 0.000 1.036 121 V CB -0.177 31.598 31.823 -0.080 0.000 0.654 121 V HN 0.206 nan 8.190 nan 0.000 0.451 122 V N 0.188 119.981 119.914 -0.203 0.000 2.343 122 V HA -0.258 3.856 4.120 -0.010 0.000 0.247 122 V C 2.670 178.558 176.094 -0.344 0.000 1.051 122 V CA 1.975 64.021 62.300 -0.423 0.000 1.036 122 V CB -1.052 30.513 31.823 -0.431 0.000 0.654 122 V HN 0.569 nan 8.190 nan 0.000 0.451 123 A N -0.996 121.734 122.820 -0.150 0.000 1.877 123 A HA -0.282 4.032 4.320 -0.010 0.000 0.216 123 A C 2.168 179.747 177.584 -0.007 0.000 1.186 123 A CA 2.194 54.195 52.037 -0.060 0.000 0.620 123 A CB -0.815 18.174 19.000 -0.019 0.000 0.822 123 A HN 0.616 nan 8.150 nan 0.000 0.443 124 Y N 0.286 120.529 120.300 -0.094 0.000 2.163 124 Y HA -0.046 4.496 4.550 -0.013 0.000 0.288 124 Y C 2.706 178.576 175.900 -0.050 0.000 1.136 124 Y CA 1.389 59.453 58.100 -0.060 0.000 1.147 124 Y CB -0.341 38.085 38.460 -0.058 0.000 0.987 124 Y HN 0.322 nan 8.280 nan 0.000 0.509 125 A N -0.577 122.304 122.820 0.102 0.000 1.855 125 A HA -0.209 4.105 4.320 -0.010 0.000 0.215 125 A C 1.917 179.526 177.584 0.041 0.000 1.191 125 A CA 1.910 53.985 52.037 0.064 0.000 0.613 125 A CB -1.290 17.727 19.000 0.027 0.000 0.829 125 A HN 0.722 nan 8.150 nan 0.000 0.442 126 H N -0.867 118.076 119.070 -0.212 0.000 2.491 126 H HA 0.025 4.575 4.556 -0.011 0.000 0.290 126 H C 2.322 177.600 175.328 -0.082 0.000 1.050 126 H CA 0.381 56.198 56.048 -0.385 0.000 1.309 126 H CB 0.070 29.354 29.762 -0.797 0.000 1.392 126 H HN 0.575 nan 8.280 nan 0.000 0.554 127 A N 1.202 124.032 122.820 0.016 0.000 2.067 127 A HA -0.105 4.209 4.320 -0.010 0.000 0.219 127 A C 1.952 179.510 177.584 -0.044 0.000 1.158 127 A CA 0.902 52.924 52.037 -0.024 0.000 0.661 127 A CB -0.027 18.901 19.000 -0.119 0.000 0.801 127 A HN 0.368 nan 8.150 nan 0.000 0.452 128 R N -1.699 118.771 120.500 -0.050 0.000 2.509 128 R HA 0.303 4.637 4.340 -0.010 0.000 0.300 128 R C 1.100 177.417 176.300 0.028 0.000 0.985 128 R CA 0.498 56.573 56.100 -0.042 0.000 1.092 128 R CB 0.194 30.438 30.300 -0.094 0.000 1.237 128 R HN 0.599 nan 8.270 nan 0.000 0.546 129 G N 1.171 110.035 108.800 0.106 0.000 2.179 129 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.260 129 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.260 129 G C 0.306 175.343 174.900 0.229 0.000 0.977 129 G CA 0.118 45.308 45.100 0.150 0.000 0.641 129 G HN 0.151 nan 8.290 nan 0.000 0.533 130 V N 1.910 121.946 119.914 0.203 0.000 2.614 130 V HA 0.477 4.591 4.120 -0.010 0.000 0.291 130 V C 1.148 177.421 176.094 0.298 0.000 1.049 130 V CA 0.292 62.728 62.300 0.226 0.000 1.038 130 V CB 1.505 33.435 31.823 0.179 0.000 0.980 130 V HN 0.394 nan 8.190 nan 0.000 0.481 131 S N 3.452 119.337 115.700 0.308 0.000 2.585 131 S HA 0.467 4.931 4.470 -0.010 0.000 0.273 131 S C -0.232 174.519 174.600 0.251 0.000 1.339 131 S CA -0.476 57.920 58.200 0.326 0.000 1.028 131 S CB 1.306 64.681 63.200 0.292 0.000 0.906 131 S HN 0.508 nan 8.310 nan 0.000 0.528 132 V N 2.271 122.320 119.914 0.225 0.000 2.577 132 V HA 0.421 4.535 4.120 -0.010 0.000 0.303 132 V C -0.133 176.043 176.094 0.136 0.000 1.042 132 V CA -0.681 61.691 62.300 0.120 0.000 0.872 132 V CB 1.670 33.467 31.823 -0.043 0.000 0.998 132 V HN 0.886 nan 8.190 nan 0.000 0.423 133 E N 3.420 123.718 120.200 0.165 0.000 2.179 133 E HA 0.804 5.148 4.350 -0.010 0.000 0.275 133 E C -0.654 176.012 176.600 0.109 0.000 0.945 133 E CA -0.385 56.107 56.400 0.153 0.000 0.792 133 E CB 2.056 31.890 29.700 0.223 0.000 1.125 133 E HN 0.855 nan 8.360 nan 0.000 0.397 134 A N 3.760 126.644 122.820 0.107 0.000 2.483 134 A HA 0.608 4.922 4.320 -0.010 0.000 0.286 134 A C -1.058 176.525 177.584 -0.000 0.000 1.207 134 A CA -0.693 51.398 52.037 0.091 0.000 0.764 134 A CB 1.710 20.852 19.000 0.236 0.000 1.341 134 A HN 0.720 nan 8.150 nan 0.000 0.428 135 E N -0.638 119.493 120.200 -0.116 0.000 2.317 135 E HA 0.588 4.932 4.350 -0.010 0.000 0.270 135 E C -2.274 174.052 176.600 -0.456 0.000 0.885 135 E CA -0.628 55.620 56.400 -0.253 0.000 0.760 135 E CB 1.942 31.486 29.700 -0.261 0.000 1.227 135 E HN 0.536 nan 8.360 nan 0.000 0.434 136 L N 3.622 124.570 121.223 -0.458 0.000 2.404 136 L HA 0.760 5.094 4.340 -0.010 0.000 0.272 136 L C -0.500 176.195 176.870 -0.292 0.000 0.980 136 L CA 0.656 55.187 54.840 -0.516 0.000 0.836 136 L CB 1.359 43.055 42.059 -0.605 0.000 1.238 136 L HN 0.706 nan 8.230 nan 0.000 0.408 137 G N 2.169 110.816 108.800 -0.255 0.000 2.570 137 G HA2 0.250 4.204 3.960 -0.010 0.000 0.686 137 G HA3 0.250 4.204 3.960 -0.010 0.000 0.686 137 G C -0.651 174.105 174.900 -0.239 0.000 1.257 137 G CA -0.440 44.542 45.100 -0.196 0.000 0.846 137 G HN 1.138 nan 8.290 nan 0.000 0.627 138 T N -1.078 113.353 114.554 -0.205 0.000 2.885 138 T HA 0.764 5.108 4.350 -0.010 0.000 0.285 138 T C 0.650 175.283 174.700 -0.112 0.000 1.019 138 T CA -0.882 61.092 62.100 -0.211 0.000 1.010 138 T CB 1.622 70.355 68.868 -0.225 0.000 1.022 138 T HN 0.896 nan 8.240 nan 0.000 0.466 139 L N 1.575 122.745 121.223 -0.087 0.000 2.464 139 L HA 0.679 5.013 4.340 -0.010 0.000 0.264 139 L C 1.087 177.920 176.870 -0.061 0.000 1.199 139 L CA -0.074 54.707 54.840 -0.100 0.000 0.818 139 L CB 0.229 42.177 42.059 -0.186 0.000 1.102 139 L HN 1.243 nan 8.230 nan 0.000 0.473 140 G N 0.137 108.893 108.800 -0.074 0.000 2.321 140 G HA2 0.308 4.262 3.960 -0.010 0.000 0.339 140 G HA3 0.308 4.262 3.960 -0.010 0.000 0.339 140 G C -0.793 174.081 174.900 -0.043 0.000 1.518 140 G CA -0.513 44.556 45.100 -0.052 0.000 0.994 140 G HN 0.874 nan 8.290 nan 0.000 0.668 141 G N -0.827 107.948 108.800 -0.042 0.000 2.395 141 G HA2 0.560 4.514 3.960 -0.010 0.000 0.283 141 G HA3 0.560 4.514 3.960 -0.010 0.000 0.283 141 G C 1.265 176.188 174.900 0.037 0.000 1.178 141 G CA -0.355 44.742 45.100 -0.004 0.000 0.837 141 G HN 0.763 nan 8.290 nan 0.000 0.518 142 I N 0.094 120.709 120.570 0.074 0.000 2.142 142 I HA -0.077 4.087 4.170 -0.010 0.000 0.240 142 I C 1.757 177.907 176.117 0.055 0.000 1.078 142 I CA 1.082 62.418 61.300 0.060 0.000 1.343 142 I CB -0.066 37.975 38.000 0.069 0.000 1.046 142 I HN 0.539 nan 8.210 nan 0.000 0.405 149 T N -0.534 114.024 114.554 0.007 0.000 3.057 149 T HA 0.349 4.693 4.350 -0.010 0.000 0.254 149 T C 0.791 175.496 174.700 0.008 0.000 1.094 149 T CA 0.245 62.350 62.100 0.009 0.000 1.088 149 T CB -0.206 68.669 68.868 0.013 0.000 0.934 149 T HN 0.097 nan 8.240 nan 0.000 0.497 150 V N 2.380 122.297 119.914 0.005 0.000 2.715 150 V HA 0.198 4.312 4.120 -0.010 0.000 0.299 150 V C 0.010 176.094 176.094 -0.017 0.000 1.054 150 V CA -0.140 62.158 62.300 -0.004 0.000 1.077 150 V CB 0.971 32.792 31.823 -0.004 0.000 0.972 150 V HN 0.535 nan 8.190 nan 0.000 0.484 151 Q N 4.844 124.621 119.800 -0.038 0.000 2.456 151 Q HA 0.472 4.806 4.340 -0.010 0.000 0.252 151 Q C -0.862 175.103 176.000 -0.059 0.000 1.042 151 Q CA -0.339 55.436 55.803 -0.047 0.000 0.766 151 Q CB 1.388 30.090 28.738 -0.060 0.000 1.196 151 Q HN 0.607 nan 8.270 nan 0.000 0.504 152 L N 1.227 122.426 121.223 -0.040 0.000 2.467 152 L HA 0.152 4.486 4.340 -0.010 0.000 0.270 152 L C 0.592 177.433 176.870 -0.047 0.000 1.205 152 L CA -0.018 54.798 54.840 -0.040 0.000 0.828 152 L CB 0.267 42.314 42.059 -0.020 0.000 1.101 152 L HN 0.454 nan 8.230 nan 0.000 0.479 153 T N 1.187 115.709 114.554 -0.053 0.000 2.853 153 T HA 0.064 4.408 4.350 -0.010 0.000 0.298 153 T C 0.103 174.785 174.700 -0.030 0.000 0.978 153 T CA -0.204 61.864 62.100 -0.053 0.000 1.152 153 T CB 0.611 69.441 68.868 -0.062 0.000 0.914 153 T HN 0.391 nan 8.240 nan 0.000 0.539 154 E N 5.282 125.470 120.200 -0.021 0.000 2.089 154 E HA 0.274 4.618 4.350 -0.010 0.000 0.284 154 E C -1.975 174.624 176.600 -0.002 0.000 1.023 154 E CA -2.681 53.712 56.400 -0.013 0.000 0.819 154 E CB 1.017 30.708 29.700 -0.015 0.000 1.076 154 E HN 0.166 nan 8.360 nan 0.000 0.396 155 P HA -0.254 nan 4.420 nan 0.000 0.217 155 P C 0.914 178.224 177.300 0.017 0.000 1.162 155 P CA 1.460 64.563 63.100 0.005 0.000 0.901 155 P CB 0.243 31.942 31.700 -0.002 0.000 0.793 156 Q N -0.735 119.069 119.800 0.006 0.000 2.181 156 Q HA -0.177 4.157 4.340 -0.010 0.000 0.205 156 Q C 1.570 177.582 176.000 0.021 0.000 0.980 156 Q CA 1.429 57.236 55.803 0.006 0.000 0.862 156 Q CB -0.943 27.788 28.738 -0.012 0.000 0.905 156 Q HN 0.407 nan 8.270 nan 0.000 0.429 157 D N 0.257 120.672 120.400 0.024 0.000 2.194 157 D HA -0.014 4.620 4.640 -0.010 0.000 0.204 157 D C 1.756 178.189 176.300 0.222 0.000 0.964 157 D CA 1.093 55.133 54.000 0.068 0.000 0.846 157 D CB -0.142 40.679 40.800 0.034 0.000 0.962 157 D HN 0.203 nan 8.370 nan 0.000 0.490 158 A N 1.275 124.181 122.820 0.144 0.000 1.940 158 A HA -0.234 4.079 4.320 -0.010 0.000 0.219 158 A C 2.066 179.765 177.584 0.192 0.000 1.176 158 A CA 1.774 53.908 52.037 0.162 0.000 0.631 158 A CB -0.531 18.511 19.000 0.070 0.000 0.814 158 A HN 0.187 nan 8.150 nan 0.000 0.446 159 K N 0.014 120.489 120.400 0.125 0.000 2.063 159 K HA -0.203 4.111 4.320 -0.010 0.000 0.208 159 K C 1.951 178.630 176.600 0.132 0.000 1.048 159 K CA 1.838 58.184 56.287 0.098 0.000 0.928 159 K CB -0.197 32.336 32.500 0.056 0.000 0.713 159 K HN 0.482 nan 8.250 nan 0.000 0.442 160 K N -0.306 120.201 120.400 0.179 0.000 2.057 160 K HA -0.129 4.185 4.320 -0.010 0.000 0.206 160 K C 2.053 178.842 176.600 0.315 0.000 1.050 160 K CA 1.348 57.767 56.287 0.220 0.000 0.935 160 K CB -0.292 32.330 32.500 0.204 0.000 0.715 160 K HN 0.113 nan 8.250 nan 0.000 0.439 161 F N 1.859 121.972 119.950 0.272 0.000 2.069 161 F HA -0.264 4.256 4.527 -0.011 0.000 0.298 161 F C 1.990 177.800 175.800 0.017 0.000 1.113 161 F CA 1.316 59.374 58.000 0.098 0.000 1.214 161 F CB -0.358 38.656 39.000 0.024 0.000 0.978 161 F HN -0.283 nan 8.300 nan 0.000 0.474 162 V N 0.545 120.514 119.914 0.092 0.000 2.343 162 V HA -0.310 3.804 4.120 -0.010 0.000 0.247 162 V C 2.222 178.276 176.094 -0.066 0.000 1.051 162 V CA 2.354 64.644 62.300 -0.018 0.000 1.036 162 V CB -0.785 31.084 31.823 0.077 0.000 0.654 162 V HN 0.372 nan 8.190 nan 0.000 0.451 163 E N 0.046 120.239 120.200 -0.011 0.000 2.110 163 E HA -0.192 4.152 4.350 -0.010 0.000 0.193 163 E C 2.153 178.723 176.600 -0.051 0.000 0.988 163 E CA 1.240 57.632 56.400 -0.013 0.000 0.804 163 E CB -0.200 29.512 29.700 0.020 0.000 0.745 163 E HN 0.512 nan 8.360 nan 0.000 0.458 164 L N 0.412 121.583 121.223 -0.087 0.000 2.313 164 L HA -0.064 4.270 4.340 -0.010 0.000 0.214 164 L C 2.478 179.213 176.870 -0.224 0.000 1.119 164 L CA 1.337 56.102 54.840 -0.123 0.000 0.809 164 L CB -0.267 41.734 42.059 -0.097 0.000 0.933 164 L HN 0.315 nan 8.230 nan 0.000 0.449 165 T N -5.378 108.971 114.554 -0.341 0.000 2.999 165 T HA 0.217 4.560 4.350 -0.010 0.000 0.247 165 T C 1.457 176.030 174.700 -0.211 0.000 1.012 165 T CA 0.530 62.412 62.100 -0.363 0.000 1.048 165 T CB 0.592 69.067 68.868 -0.655 0.000 1.020 165 T HN 0.276 nan 8.240 nan 0.000 0.478 166 G N 2.137 110.854 108.800 -0.138 0.000 2.176 166 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.252 166 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.252 166 G C 0.159 175.079 174.900 0.033 0.000 1.024 166 G CA 0.067 45.159 45.100 -0.013 0.000 0.755 166 G HN 1.425 nan 8.290 nan 0.000 0.507 167 V N -2.836 117.057 119.914 -0.035 0.000 3.096 167 V HA 0.378 4.492 4.120 -0.010 0.000 0.306 167 V C 1.260 177.421 176.094 0.113 0.000 1.088 167 V CA 0.527 62.841 62.300 0.024 0.000 1.129 167 V CB 0.957 32.801 31.823 0.035 0.000 1.014 167 V HN 0.179 nan 8.190 nan 0.000 0.486 168 D N 1.622 122.119 120.400 0.160 0.000 2.249 168 D HA 0.305 4.939 4.640 -0.010 0.000 0.205 168 D C 0.653 177.001 176.300 0.079 0.000 0.962 168 D CA 1.686 55.776 54.000 0.150 0.000 0.860 168 D CB 0.830 41.759 40.800 0.215 0.000 0.955 168 D HN 0.896 nan 8.370 nan 0.000 0.505 169 A N 0.452 123.321 122.820 0.081 0.000 2.594 169 A HA 0.547 4.861 4.320 -0.010 0.000 0.295 169 A C -1.940 175.687 177.584 0.073 0.000 1.071 169 A CA -0.595 51.473 52.037 0.051 0.000 0.685 169 A CB 1.858 20.876 19.000 0.029 0.000 1.285 169 A HN 0.057 nan 8.150 nan 0.000 0.405 170 L N 1.472 122.726 121.223 0.052 0.000 2.381 170 L HA 0.812 5.146 4.340 -0.010 0.000 0.274 170 L C 0.202 177.077 176.870 0.007 0.000 0.988 170 L CA -0.153 54.718 54.840 0.051 0.000 0.824 170 L CB 1.498 43.597 42.059 0.067 0.000 1.263 170 L HN 1.145 nan 8.230 nan 0.000 0.410 171 A N 4.966 127.772 122.820 -0.024 0.000 2.366 171 A HA 0.616 4.930 4.320 -0.010 0.000 0.272 171 A C -0.348 177.165 177.584 -0.118 0.000 1.135 171 A CA -0.064 51.936 52.037 -0.062 0.000 0.804 171 A CB 0.354 19.228 19.000 -0.210 0.000 1.064 171 A HN 1.091 nan 8.150 nan 0.000 0.499 172 V N 0.089 119.954 119.914 -0.082 0.000 2.667 172 V HA 0.880 4.994 4.120 -0.010 0.000 0.308 172 V C 0.237 176.276 176.094 -0.091 0.000 1.048 172 V CA -0.474 61.773 62.300 -0.088 0.000 0.928 172 V CB 1.366 33.156 31.823 -0.055 0.000 1.004 172 V HN 1.435 nan 8.190 nan 0.000 0.444 173 A N 5.030 127.793 122.820 -0.095 0.000 2.252 173 A HA 0.788 5.102 4.320 -0.010 0.000 0.309 173 A C 0.238 177.796 177.584 -0.044 0.000 1.285 173 A CA -0.357 51.630 52.037 -0.083 0.000 0.900 173 A CB -0.034 18.904 19.000 -0.104 0.000 1.157 173 A HN 1.709 nan 8.150 nan 0.000 0.536 174 I N -0.091 120.467 120.570 -0.020 0.000 3.820 174 I HA 0.559 4.723 4.170 -0.010 0.000 0.323 174 I C 0.692 176.833 176.117 0.041 0.000 1.482 174 I CA 0.089 61.394 61.300 0.007 0.000 1.048 174 I CB 0.352 38.358 38.000 0.011 0.000 1.436 174 I HN 0.878 nan 8.210 nan 0.000 0.575 175 G N 1.725 110.547 108.800 0.036 0.000 2.201 175 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.212 175 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.212 175 G C 0.368 175.315 174.900 0.077 0.000 0.994 175 G CA 0.116 45.264 45.100 0.079 0.000 0.644 175 G HN 0.670 nan 8.290 nan 0.000 0.508 176 T N -0.432 114.147 114.554 0.042 0.000 2.816 176 T HA 0.746 5.090 4.350 -0.010 0.000 0.282 176 T C 0.346 174.985 174.700 -0.101 0.000 0.993 176 T CA 0.757 62.852 62.100 -0.009 0.000 0.994 176 T CB 1.898 70.786 68.868 0.033 0.000 1.025 176 T HN 1.797 nan 8.240 nan 0.000 0.529 177 S N -0.906 114.704 115.700 -0.150 0.000 2.588 177 S HA 0.420 4.884 4.470 -0.010 0.000 0.269 177 S C -1.065 173.471 174.600 -0.108 0.000 1.157 177 S CA -1.180 56.912 58.200 -0.180 0.000 0.824 177 S CB 0.383 63.489 63.200 -0.156 0.000 1.126 177 S HN 0.916 nan 8.310 nan 0.000 0.464 178 H N 0.058 119.129 119.070 0.000 0.000 2.690 178 H HA 0.596 5.147 4.556 -0.008 0.000 0.365 178 H C 1.094 176.415 175.328 -0.012 0.000 1.142 178 H CA 0.847 56.901 56.048 0.009 0.000 1.417 178 H CB 0.561 30.336 29.762 0.022 0.000 1.446 178 H HN 1.318 nan 8.280 nan 0.000 0.599 179 G N -0.481 108.394 108.800 0.125 0.000 2.661 179 G HA2 -0.021 3.933 3.960 -0.010 0.000 0.685 179 G HA3 -0.021 3.933 3.960 -0.010 0.000 0.685 179 G C 0.237 175.099 174.900 -0.064 0.000 1.298 179 G CA -0.295 44.828 45.100 0.039 0.000 0.855 179 G HN 0.775 nan 8.290 nan 0.000 0.560 180 A N -0.639 122.056 122.820 -0.209 0.000 2.278 180 A HA 0.564 4.878 4.320 -0.010 0.000 0.212 180 A C 0.388 177.530 177.584 -0.736 0.000 1.213 180 A CA 0.979 52.725 52.037 -0.484 0.000 0.840 180 A CB -0.136 18.475 19.000 -0.648 0.000 0.866 180 A HN 1.115 nan 8.150 nan 0.000 0.489 181 Y N -0.235 120.056 120.300 -0.016 0.000 2.470 181 Y HA 0.262 4.806 4.550 -0.010 0.000 0.352 181 Y C 0.972 176.808 175.900 -0.105 0.000 0.967 181 Y CA -0.944 57.141 58.100 -0.025 0.000 1.121 181 Y CB 0.433 38.886 38.460 -0.012 0.000 1.149 181 Y HN 0.180 nan 8.280 nan 0.000 0.641 182 K N 0.182 120.495 120.400 -0.144 0.000 2.296 182 K HA 0.131 4.445 4.320 -0.010 0.000 0.200 182 K C -0.633 175.415 176.600 -0.919 0.000 1.048 182 K CA 0.968 56.919 56.287 -0.561 0.000 0.966 182 K CB 0.307 32.336 32.500 -0.785 0.000 0.754 182 K HN 0.203 nan 8.250 nan 0.000 0.466 183 F N -0.285 119.712 119.950 0.079 0.000 2.613 183 F HA 0.285 4.806 4.527 -0.010 0.000 0.310 183 F C 0.818 176.662 175.800 0.074 0.000 1.085 183 F CA -1.259 56.779 58.000 0.063 0.000 0.945 183 F CB 1.554 40.583 39.000 0.048 0.000 1.298 183 F HN -0.429 nan 8.300 nan 0.000 0.455 184 K N 0.318 120.856 120.400 0.230 0.000 2.209 184 K HA 0.000 4.314 4.320 -0.010 0.000 0.204 184 K C 0.246 176.930 176.600 0.141 0.000 1.048 184 K CA 1.327 57.702 56.287 0.146 0.000 0.940 184 K CB 0.024 32.584 32.500 0.100 0.000 0.729 184 K HN 0.646 nan 8.250 nan 0.000 0.451 185 S N -1.613 114.182 115.700 0.158 0.000 2.611 185 S HA 0.180 4.644 4.470 -0.010 0.000 0.268 185 S C -0.021 174.640 174.600 0.102 0.000 1.156 185 S CA -1.031 57.237 58.200 0.114 0.000 0.817 185 S CB 1.389 64.632 63.200 0.071 0.000 1.122 185 S HN 0.114 nan 8.310 nan 0.000 0.466 186 E N 0.963 121.203 120.200 0.068 0.000 2.358 186 E HA -0.026 4.318 4.350 -0.010 0.000 0.195 186 E C 1.615 178.207 176.600 -0.013 0.000 1.010 186 E CA 1.020 57.437 56.400 0.030 0.000 0.856 186 E CB -0.130 29.590 29.700 0.033 0.000 0.795 186 E HN 0.740 nan 8.360 nan 0.000 0.504 187 S N 0.501 116.201 115.700 0.001 0.000 2.489 187 S HA -0.072 4.392 4.470 -0.010 0.000 0.228 187 S C 0.687 175.271 174.600 -0.028 0.000 0.995 187 S CA 0.399 58.592 58.200 -0.012 0.000 0.934 187 S CB 0.247 63.449 63.200 0.002 0.000 0.771 187 S HN -0.001 nan 8.310 nan 0.000 0.522 188 D N 0.665 121.048 120.400 -0.029 0.000 2.363 188 D HA 0.414 5.048 4.640 -0.010 0.000 0.258 188 D C -1.398 174.838 176.300 -0.106 0.000 1.259 188 D CA -0.331 53.643 54.000 -0.044 0.000 0.921 188 D CB 0.368 41.169 40.800 0.002 0.000 1.201 188 D HN 0.286 nan 8.370 nan 0.000 0.524 189 I N 3.050 123.465 120.570 -0.258 0.000 2.328 189 I HA 0.364 4.528 4.170 -0.010 0.000 0.287 189 I C 0.216 176.081 176.117 -0.420 0.000 1.012 189 I CA -0.606 60.301 61.300 -0.654 0.000 1.195 189 I CB 1.104 38.651 38.000 -0.755 0.000 1.350 189 I HN -0.077 nan 8.210 nan 0.000 0.464 190 R N 7.052 127.386 120.500 -0.276 0.000 2.360 190 R HA 0.712 5.046 4.340 -0.010 0.000 0.318 190 R C -1.165 175.157 176.300 0.037 0.000 0.950 190 R CA -0.520 55.543 56.100 -0.062 0.000 0.837 190 R CB 1.730 32.046 30.300 0.028 0.000 1.165 190 R HN 0.516 nan 8.270 nan 0.000 0.458 191 L N 1.007 122.240 121.223 0.016 0.000 2.333 191 L HA 0.683 5.017 4.340 -0.010 0.000 0.263 191 L C 0.024 176.926 176.870 0.054 0.000 1.014 191 L CA -1.008 53.878 54.840 0.076 0.000 0.820 191 L CB 2.213 44.317 42.059 0.075 0.000 1.352 191 L HN 0.646 nan 8.230 nan 0.000 0.421 192 A N 1.843 124.696 122.820 0.055 0.000 3.257 192 A HA 0.350 4.664 4.320 -0.010 0.000 0.308 192 A C 0.869 178.471 177.584 0.030 0.000 1.175 192 A CA -0.414 51.645 52.037 0.036 0.000 1.018 192 A CB -0.586 18.430 19.000 0.026 0.000 1.088 192 A HN 0.745 nan 8.150 nan 0.000 0.567 193 I N -3.619 116.976 120.570 0.042 0.000 3.251 193 I HA 0.013 4.177 4.170 -0.010 0.000 0.277 193 I C 0.856 176.977 176.117 0.008 0.000 1.268 193 I CA 0.600 61.915 61.300 0.026 0.000 1.449 193 I CB -0.203 37.832 38.000 0.060 0.000 1.083 193 I HN 0.103 nan 8.210 nan 0.000 0.464 194 D N 2.615 123.038 120.400 0.039 0.000 2.182 194 D HA -0.206 4.428 4.640 -0.010 0.000 0.201 194 D C 2.349 178.649 176.300 0.000 0.000 0.986 194 D CA 1.564 55.586 54.000 0.036 0.000 0.847 194 D CB -0.210 40.615 40.800 0.041 0.000 0.942 194 D HN 0.593 nan 8.370 nan 0.000 0.467 195 R N 0.395 120.891 120.500 -0.007 0.000 2.236 195 R HA 0.016 4.350 4.340 -0.010 0.000 0.208 195 R C 1.726 178.008 176.300 -0.031 0.000 1.036 195 R CA 0.445 56.536 56.100 -0.016 0.000 1.001 195 R CB -0.487 29.806 30.300 -0.012 0.000 0.896 195 R HN 0.020 nan 8.270 nan 0.000 0.464 196 V N 2.357 122.242 119.914 -0.049 0.000 2.250 196 V HA -0.336 3.778 4.120 -0.010 0.000 0.250 196 V C 2.673 178.727 176.094 -0.066 0.000 1.060 196 V CA 2.435 64.695 62.300 -0.066 0.000 1.030 196 V CB -0.713 31.049 31.823 -0.102 0.000 0.643 196 V HN 0.445 nan 8.190 nan 0.000 0.445 197 K N -0.383 119.972 120.400 -0.075 0.000 2.074 197 K HA -0.238 4.076 4.320 -0.010 0.000 0.209 197 K C 2.132 178.709 176.600 -0.039 0.000 1.048 197 K CA 2.223 58.474 56.287 -0.060 0.000 0.926 197 K CB -0.363 32.106 32.500 -0.052 0.000 0.713 197 K HN 0.578 nan 8.250 nan 0.000 0.444 198 T N 1.452 115.988 114.554 -0.029 0.000 2.821 198 T HA -0.078 4.266 4.350 -0.010 0.000 0.267 198 T C 1.868 176.557 174.700 -0.017 0.000 1.046 198 T CA 1.338 63.427 62.100 -0.019 0.000 1.139 198 T CB -0.093 68.767 68.868 -0.013 0.000 0.871 198 T HN 0.209 nan 8.240 nan 0.000 0.454 199 I N 0.862 121.419 120.570 -0.021 0.000 2.252 199 I HA -0.146 4.018 4.170 -0.010 0.000 0.245 199 I C 2.802 178.910 176.117 -0.016 0.000 1.102 199 I CA 0.883 62.175 61.300 -0.014 0.000 1.385 199 I CB -0.393 37.596 38.000 -0.018 0.000 1.064 199 I HN 0.240 nan 8.210 nan 0.000 0.414 200 S N 0.710 116.391 115.700 -0.031 0.000 2.356 200 S HA -0.219 4.245 4.470 -0.010 0.000 0.223 200 S C 1.739 176.319 174.600 -0.033 0.000 1.032 200 S CA 1.845 60.022 58.200 -0.039 0.000 1.005 200 S CB -0.264 62.903 63.200 -0.056 0.000 0.867 200 S HN 0.354 nan 8.310 nan 0.000 0.449 201 D N 0.916 121.297 120.400 -0.031 0.000 2.097 201 D HA -0.052 4.582 4.640 -0.010 0.000 0.195 201 D C 1.921 178.210 176.300 -0.017 0.000 0.989 201 D CA 0.841 54.825 54.000 -0.026 0.000 0.827 201 D CB -0.457 40.329 40.800 -0.023 0.000 0.966 201 D HN 0.290 nan 8.370 nan 0.000 0.456 202 L N 0.738 121.956 121.223 -0.009 0.000 2.141 202 L HA -0.095 4.239 4.340 -0.010 0.000 0.209 202 L C 2.566 179.441 176.870 0.009 0.000 1.094 202 L CA 1.572 56.412 54.840 0.001 0.000 0.763 202 L CB -1.238 40.826 42.059 0.008 0.000 0.908 202 L HN 0.182 nan 8.230 nan 0.000 0.437 203 T N -4.830 109.730 114.554 0.009 0.000 3.009 203 T HA 0.201 4.545 4.350 -0.010 0.000 0.258 203 T C 1.571 176.271 174.700 -0.000 0.000 1.063 203 T CA 0.575 62.685 62.100 0.018 0.000 1.139 203 T CB -0.192 68.694 68.868 0.030 0.000 0.890 203 T HN 0.358 nan 8.240 nan 0.000 0.471 204 G N 2.219 111.009 108.800 -0.017 0.000 2.153 204 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.252 204 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.252 204 G C 0.046 174.920 174.900 -0.044 0.000 0.994 204 G CA 0.485 45.565 45.100 -0.034 0.000 0.698 204 G HN 1.189 nan 8.290 nan 0.000 0.521 205 I N -3.869 116.680 120.570 -0.036 0.000 3.074 205 I HA 0.802 4.966 4.170 -0.010 0.000 0.310 205 I C -2.696 173.390 176.117 -0.052 0.000 1.153 205 I CA -3.408 57.866 61.300 -0.043 0.000 0.993 205 I CB 1.857 39.849 38.000 -0.013 0.000 1.237 205 I HN -0.152 nan 8.210 nan 0.000 0.443 206 P HA 0.244 nan 4.420 nan 0.000 0.265 206 P C -1.019 176.250 177.300 -0.053 0.000 1.193 206 P CA 0.226 63.278 63.100 -0.079 0.000 0.765 206 P CB 0.448 32.092 31.700 -0.093 0.000 0.823 207 L N 2.675 123.860 121.223 -0.064 0.000 2.334 207 L HA 0.618 4.951 4.340 -0.010 0.000 0.272 207 L C -0.197 176.643 176.870 -0.050 0.000 1.020 207 L CA -1.151 53.661 54.840 -0.046 0.000 0.812 207 L CB 1.687 43.715 42.059 -0.051 0.000 1.264 207 L HN 0.062 nan 8.230 nan 0.000 0.439 208 V N 1.969 121.874 119.914 -0.016 0.000 2.604 208 V HA 0.478 4.592 4.120 -0.010 0.000 0.305 208 V C -0.149 175.985 176.094 0.067 0.000 1.043 208 V CA -0.508 61.797 62.300 0.007 0.000 0.888 208 V CB 2.031 33.894 31.823 0.067 0.000 0.995 208 V HN 0.697 nan 8.190 nan 0.000 0.429 209 M N 4.074 123.694 119.600 0.034 0.000 2.205 209 M HA 0.527 5.001 4.480 -0.010 0.000 0.344 209 M C -0.520 175.861 176.300 0.135 0.000 1.085 209 M CA -0.296 55.045 55.300 0.069 0.000 1.001 209 M CB 1.230 33.819 32.600 -0.018 0.000 1.626 209 M HN 0.730 nan 8.290 nan 0.000 0.442 210 H N 0.349 119.412 119.070 -0.012 0.000 2.615 210 H HA 0.371 4.922 4.556 -0.009 0.000 0.346 210 H C 0.738 176.081 175.328 0.026 0.000 1.200 210 H CA -0.067 56.004 56.048 0.039 0.000 1.264 210 H CB 1.713 31.517 29.762 0.070 0.000 1.699 210 H HN 0.961 nan 8.280 nan 0.000 0.567 211 G N 0.902 109.824 108.800 0.203 0.000 2.305 211 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.287 211 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.287 211 G C 0.285 175.244 174.900 0.098 0.000 1.036 211 G CA 0.712 45.898 45.100 0.142 0.000 0.887 211 G HN 0.474 nan 8.290 nan 0.000 0.505 212 S N -0.128 115.634 115.700 0.103 0.000 2.537 212 S HA 0.446 4.910 4.470 -0.010 0.000 0.246 212 S C 1.070 175.758 174.600 0.146 0.000 1.036 212 S CA 0.136 58.400 58.200 0.108 0.000 1.041 212 S CB 0.541 63.780 63.200 0.065 0.000 0.799 212 S HN 0.550 nan 8.310 nan 0.000 0.456 213 S N 1.158 116.937 115.700 0.132 0.000 2.585 213 S HA 0.197 4.661 4.470 -0.010 0.000 0.273 213 S C 1.159 175.838 174.600 0.131 0.000 1.339 213 S CA -0.339 57.943 58.200 0.135 0.000 1.028 213 S CB 0.982 64.236 63.200 0.091 0.000 0.906 213 S HN 0.400 nan 8.310 nan 0.000 0.528 214 S N 0.670 116.445 115.700 0.124 0.000 2.502 214 S HA 0.109 4.573 4.470 -0.010 0.000 0.215 214 S C 0.125 174.771 174.600 0.077 0.000 1.009 214 S CA -0.149 58.119 58.200 0.114 0.000 0.908 214 S CB 0.154 63.418 63.200 0.107 0.000 0.801 214 S HN 0.655 nan 8.310 nan 0.000 0.505 215 V N 2.312 122.255 119.914 0.048 0.000 6.029 215 V HA -0.136 3.978 4.120 -0.010 0.000 0.242 215 V C -2.670 173.437 176.094 0.022 0.000 0.637 215 V CA -0.313 61.997 62.300 0.015 0.000 0.603 215 V CB -2.076 29.743 31.823 -0.007 0.000 0.423 215 V HN 0.275 nan 8.190 nan 0.000 0.520 216 P HA 0.103 nan 4.420 nan 0.000 0.267 216 P C 0.939 178.246 177.300 0.012 0.000 1.200 216 P CA 0.018 63.128 63.100 0.016 0.000 0.772 216 P CB 0.724 32.428 31.700 0.007 0.000 0.855 217 K N 2.689 123.096 120.400 0.013 0.000 2.032 217 K HA -0.233 4.081 4.320 -0.010 0.000 0.209 217 K C 1.413 178.019 176.600 0.011 0.000 1.048 217 K CA 2.120 58.414 56.287 0.012 0.000 0.927 217 K CB -0.411 32.096 32.500 0.011 0.000 0.712 217 K HN 0.564 nan 8.250 nan 0.000 0.441 218 D N 0.275 120.681 120.400 0.010 0.000 2.144 218 D HA -0.145 4.489 4.640 -0.010 0.000 0.199 218 D C 1.952 178.263 176.300 0.019 0.000 0.984 218 D CA 1.071 55.079 54.000 0.014 0.000 0.834 218 D CB -0.512 40.295 40.800 0.012 0.000 0.955 218 D HN 0.169 nan 8.370 nan 0.000 0.465 219 V N 0.823 120.745 119.914 0.013 0.000 2.358 219 V HA -0.208 3.906 4.120 -0.010 0.000 0.246 219 V C 2.733 178.836 176.094 0.016 0.000 1.047 219 V CA 1.850 64.158 62.300 0.013 0.000 1.035 219 V CB -0.654 31.171 31.823 0.002 0.000 0.658 219 V HN 0.259 nan 8.190 nan 0.000 0.452 220 K N -0.130 120.276 120.400 0.010 0.000 2.025 220 K HA -0.209 4.105 4.320 -0.010 0.000 0.207 220 K C 1.856 178.465 176.600 0.016 0.000 1.049 220 K CA 1.826 58.119 56.287 0.009 0.000 0.933 220 K CB -0.231 32.272 32.500 0.006 0.000 0.714 220 K HN 0.383 nan 8.250 nan 0.000 0.438 221 D N 0.792 121.200 120.400 0.013 0.000 2.123 221 D HA -0.211 4.423 4.640 -0.010 0.000 0.196 221 D C 1.832 178.133 176.300 0.001 0.000 0.992 221 D CA 1.238 55.238 54.000 0.001 0.000 0.833 221 D CB -0.090 40.708 40.800 -0.003 0.000 0.954 221 D HN 0.313 nan 8.370 nan 0.000 0.455 222 M N -0.002 119.624 119.600 0.044 0.000 2.117 222 M HA -0.125 4.349 4.480 -0.010 0.000 0.262 222 M C 2.000 178.391 176.300 0.151 0.000 1.065 222 M CA 1.181 56.556 55.300 0.125 0.000 1.114 222 M CB 0.064 32.759 32.600 0.157 0.000 1.361 222 M HN -0.053 nan 8.290 nan 0.000 0.408 223 I N 0.588 121.210 120.570 0.085 0.000 2.179 223 I HA -0.336 3.828 4.170 -0.010 0.000 0.242 223 I C 1.797 177.950 176.117 0.061 0.000 1.088 223 I CA 1.187 62.533 61.300 0.077 0.000 1.357 223 I CB -0.727 37.299 38.000 0.043 0.000 1.051 223 I HN 0.384 nan 8.210 nan 0.000 0.409 224 N N 0.857 119.572 118.700 0.025 0.000 2.396 224 N HA -0.176 4.558 4.740 -0.010 0.000 0.180 224 N C 1.718 177.196 175.510 -0.052 0.000 1.028 224 N CA 0.909 53.960 53.050 0.003 0.000 0.893 224 N CB -0.178 38.311 38.487 0.004 0.000 0.967 224 N HN 0.413 nan 8.380 nan 0.000 0.440 225 K N 0.051 120.375 120.400 -0.127 0.000 2.103 225 K HA -0.066 4.248 4.320 -0.010 0.000 0.204 225 K C 0.104 176.444 176.600 -0.434 0.000 1.052 225 K CA 0.917 57.001 56.287 -0.339 0.000 0.945 225 K CB 0.057 32.224 32.500 -0.555 0.000 0.722 225 K HN 0.067 nan 8.250 nan 0.000 0.443 226 Y N 0.085 120.393 120.300 0.013 0.000 2.833 226 Y HA 0.303 4.847 4.550 -0.010 0.000 0.339 226 Y C 0.865 176.780 175.900 0.025 0.000 1.032 226 Y CA -0.081 58.030 58.100 0.019 0.000 1.450 226 Y CB 0.830 39.300 38.460 0.018 0.000 1.296 226 Y HN 0.341 nan 8.280 nan 0.000 0.535 227 G N -0.892 107.974 108.800 0.109 0.000 2.195 227 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.246 227 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.246 227 G C 0.755 175.696 174.900 0.069 0.000 0.984 227 G CA -0.199 44.953 45.100 0.087 0.000 0.633 227 G HN 0.828 nan 8.290 nan 0.000 0.525 228 G N -0.425 108.417 108.800 0.069 0.000 2.572 228 G HA2 0.497 4.451 3.960 -0.010 0.000 0.261 228 G HA3 0.497 4.451 3.960 -0.010 0.000 0.261 228 G C 0.004 174.934 174.900 0.050 0.000 1.197 228 G CA 0.128 45.263 45.100 0.057 0.000 0.870 228 G HN 0.429 nan 8.290 nan 0.000 0.548 229 K N 0.838 121.272 120.400 0.057 0.000 2.606 229 K HA 0.388 4.702 4.320 -0.010 0.000 0.196 229 K C -0.088 176.568 176.600 0.094 0.000 1.048 229 K CA -0.202 56.120 56.287 0.058 0.000 1.017 229 K CB 0.201 32.728 32.500 0.045 0.000 1.413 229 K HN 0.407 nan 8.250 nan 0.000 0.568 230 M N 3.241 122.907 119.600 0.110 0.000 3.200 230 M HA 0.178 4.652 4.480 -0.010 0.000 0.335 230 M C -1.917 174.484 176.300 0.167 0.000 1.446 230 M CA -1.380 54.036 55.300 0.193 0.000 0.691 230 M CB 1.178 33.863 32.600 0.142 0.000 1.409 230 M HN 0.118 nan 8.290 nan 0.000 0.488 231 P HA -0.128 nan 4.420 nan 0.000 0.218 231 P C 0.086 177.465 177.300 0.131 0.000 1.149 231 P CA 1.469 64.628 63.100 0.098 0.000 0.817 231 P CB 0.186 31.922 31.700 0.060 0.000 0.785 232 D N -0.315 120.212 120.400 0.212 0.000 2.358 232 D HA 0.241 4.875 4.640 -0.010 0.000 0.224 232 D C 0.650 177.152 176.300 0.337 0.000 1.123 232 D CA -0.142 53.997 54.000 0.231 0.000 0.833 232 D CB -0.037 40.859 40.800 0.161 0.000 0.946 232 D HN 0.134 nan 8.370 nan 0.000 0.505 233 A N 0.574 123.534 122.820 0.233 0.000 2.477 233 A HA 0.400 4.713 4.320 -0.010 0.000 0.246 233 A C 0.131 177.720 177.584 0.007 0.000 1.078 233 A CA 0.129 52.123 52.037 -0.072 0.000 0.770 233 A CB 0.526 19.388 19.000 -0.230 0.000 1.011 233 A HN 0.035 nan 8.150 nan 0.000 0.494 234 V N 1.859 121.770 119.914 -0.005 0.000 2.817 234 V HA 0.675 4.789 4.120 -0.010 0.000 0.303 234 V C 0.528 176.689 176.094 0.112 0.000 1.151 234 V CA -0.008 62.354 62.300 0.102 0.000 0.929 234 V CB 1.728 33.681 31.823 0.216 0.000 1.030 234 V HN 1.390 nan 8.190 nan 0.000 0.427 235 G N 1.771 110.664 108.800 0.155 0.000 3.175 235 G HA2 0.683 4.636 3.960 -0.010 0.000 0.255 235 G HA3 0.683 4.636 3.960 -0.010 0.000 0.255 235 G C -0.925 174.175 174.900 0.333 0.000 1.352 235 G CA -0.798 44.408 45.100 0.176 0.000 1.037 235 G HN 0.596 nan 8.290 nan 0.000 0.556 236 V N 2.082 122.173 119.914 0.296 0.000 2.488 236 V HA 0.224 4.338 4.120 -0.010 0.000 0.277 236 V C -1.900 174.296 176.094 0.171 0.000 1.046 236 V CA -0.917 61.559 62.300 0.293 0.000 0.986 236 V CB 1.166 33.138 31.823 0.248 0.000 0.989 236 V HN 0.427 nan 8.190 nan 0.000 0.475 237 P HA 0.092 nan 4.420 nan 0.000 0.268 237 P C 0.827 178.188 177.300 0.102 0.000 1.204 237 P CA -0.104 63.041 63.100 0.074 0.000 0.768 237 P CB 0.616 32.330 31.700 0.023 0.000 0.842 238 I N 3.400 124.030 120.570 0.100 0.000 2.361 238 I HA -0.272 3.892 4.170 -0.010 0.000 0.251 238 I C 1.498 177.692 176.117 0.129 0.000 1.133 238 I CA 1.840 63.220 61.300 0.132 0.000 1.413 238 I CB -0.388 37.668 38.000 0.093 0.000 1.073 238 I HN 0.329 nan 8.210 nan 0.000 0.424 239 E N -0.042 120.212 120.200 0.089 0.000 2.077 239 E HA -0.172 4.172 4.350 -0.010 0.000 0.193 239 E C 2.289 178.954 176.600 0.108 0.000 0.989 239 E CA 1.620 58.069 56.400 0.082 0.000 0.800 239 E CB -0.527 29.197 29.700 0.041 0.000 0.746 239 E HN 0.410 nan 8.360 nan 0.000 0.452 240 S N 0.453 116.213 115.700 0.099 0.000 2.368 240 S HA -0.114 4.350 4.470 -0.010 0.000 0.225 240 S C 2.029 176.711 174.600 0.137 0.000 1.030 240 S CA 0.989 59.260 58.200 0.120 0.000 0.999 240 S CB -0.292 62.959 63.200 0.085 0.000 0.844 240 S HN 0.180 nan 8.310 nan 0.000 0.459 241 I N 1.155 121.806 120.570 0.135 0.000 2.179 241 I HA -0.152 4.012 4.170 -0.010 0.000 0.242 241 I C 2.212 178.401 176.117 0.119 0.000 1.088 241 I CA 0.927 62.298 61.300 0.119 0.000 1.357 241 I CB -0.548 37.566 38.000 0.190 0.000 1.051 241 I HN 0.135 nan 8.210 nan 0.000 0.409 242 V N 0.506 120.522 119.914 0.171 0.000 2.332 242 V HA -0.365 3.749 4.120 -0.010 0.000 0.248 242 V C 2.480 178.665 176.094 0.153 0.000 1.055 242 V CA 2.274 64.673 62.300 0.165 0.000 1.038 242 V CB -1.023 30.897 31.823 0.161 0.000 0.651 242 V HN 0.546 nan 8.190 nan 0.000 0.450 243 H N 0.150 119.249 119.070 0.050 0.000 2.321 243 H HA -0.163 4.387 4.556 -0.010 0.000 0.300 243 H C 2.275 177.614 175.328 0.018 0.000 1.087 243 H CA 1.533 57.599 56.048 0.030 0.000 1.319 243 H CB 0.164 29.939 29.762 0.023 0.000 1.379 243 H HN 0.424 nan 8.280 nan 0.000 0.501 244 A N 1.227 124.003 122.820 -0.073 0.000 1.933 244 A HA -0.124 4.189 4.320 -0.010 0.000 0.218 244 A C 2.571 180.083 177.584 -0.121 0.000 1.175 244 A CA 1.343 53.288 52.037 -0.154 0.000 0.628 244 A CB -0.740 18.215 19.000 -0.075 0.000 0.814 244 A HN 0.470 nan 8.150 nan 0.000 0.444 245 I N -0.253 120.281 120.570 -0.060 0.000 2.163 245 I HA -0.241 3.923 4.170 -0.010 0.000 0.243 245 I C 2.637 178.728 176.117 -0.043 0.000 1.085 245 I CA 1.278 62.548 61.300 -0.049 0.000 1.347 245 I CB -0.585 37.419 38.000 0.006 0.000 1.044 245 I HN 0.404 nan 8.210 nan 0.000 0.408 246 G N -0.036 108.753 108.800 -0.018 0.000 2.498 246 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.219 246 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.219 246 G C 1.376 176.240 174.900 -0.059 0.000 1.119 246 G CA 0.461 45.556 45.100 -0.008 0.000 0.766 246 G HN 0.352 nan 8.290 nan 0.000 0.552 247 E N -0.285 119.840 120.200 -0.125 0.000 2.481 247 E HA 0.225 4.568 4.350 -0.010 0.000 0.198 247 E C 1.641 178.177 176.600 -0.107 0.000 1.027 247 E CA 0.565 56.883 56.400 -0.136 0.000 0.900 247 E CB 0.681 30.245 29.700 -0.228 0.000 0.993 247 E HN 0.443 nan 8.360 nan 0.000 0.482 248 G N 0.600 109.339 108.800 -0.101 0.000 2.318 248 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.172 248 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.172 248 G C 0.311 175.149 174.900 -0.103 0.000 1.002 248 G CA -0.166 44.875 45.100 -0.098 0.000 0.697 248 G HN 0.117 nan 8.290 nan 0.000 0.483 249 V N 1.329 121.179 119.914 -0.106 0.000 2.521 249 V HA 0.289 4.403 4.120 -0.010 0.000 0.286 249 V C 1.409 177.422 176.094 -0.134 0.000 1.034 249 V CA 0.638 62.871 62.300 -0.112 0.000 1.045 249 V CB 1.164 32.919 31.823 -0.113 0.000 0.974 249 V HN 0.476 nan 8.190 nan 0.000 0.480 250 C N 3.731 122.945 119.300 -0.143 0.000 3.364 250 C HA 0.300 4.754 4.460 -0.010 0.000 0.340 250 C C 0.839 175.728 174.990 -0.168 0.000 1.336 250 C CA -0.424 58.496 59.018 -0.164 0.000 1.778 250 C CB -0.624 27.012 27.740 -0.174 0.000 2.398 250 C HN 0.845 nan 8.230 nan 0.000 0.667 251 K N 1.431 121.723 120.400 -0.181 0.000 2.471 251 K HA 0.657 4.970 4.320 -0.010 0.000 0.252 251 K C -1.872 174.569 176.600 -0.266 0.000 0.938 251 K CA -0.373 55.785 56.287 -0.215 0.000 0.796 251 K CB 0.784 33.173 32.500 -0.185 0.000 1.161 251 K HN 0.071 nan 8.250 nan 0.000 0.425 252 I N 3.513 123.857 120.570 -0.377 0.000 2.411 252 I HA 0.245 4.409 4.170 -0.010 0.000 0.284 252 I C -0.828 175.098 176.117 -0.319 0.000 1.012 252 I CA -0.750 60.314 61.300 -0.392 0.000 1.119 252 I CB 1.511 39.075 38.000 -0.726 0.000 1.261 252 I HN 0.480 nan 8.210 nan 0.000 0.448 253 N N 5.489 124.047 118.700 -0.237 0.000 2.470 253 N HA 0.444 5.178 4.740 -0.010 0.000 0.268 253 N C -0.823 174.651 175.510 -0.060 0.000 1.136 253 N CA -0.101 52.829 53.050 -0.199 0.000 0.961 253 N CB 1.365 39.691 38.487 -0.268 0.000 1.067 253 N HN 0.272 nan 8.380 nan 0.000 0.468 254 V N 1.789 121.693 119.914 -0.016 0.000 2.569 254 V HA 0.251 4.365 4.120 -0.010 0.000 0.301 254 V C 0.126 176.337 176.094 0.195 0.000 1.044 254 V CA -0.538 61.847 62.300 0.142 0.000 0.874 254 V CB 2.031 34.030 31.823 0.294 0.000 1.002 254 V HN 0.644 nan 8.190 nan 0.000 0.424 255 D N 1.634 122.118 120.400 0.140 0.000 2.618 255 D HA 0.017 4.651 4.640 -0.010 0.000 0.278 255 D C 1.842 178.184 176.300 0.070 0.000 1.203 255 D CA 1.072 55.137 54.000 0.109 0.000 1.073 255 D CB 0.816 41.649 40.800 0.056 0.000 1.632 255 D HN 0.351 nan 8.370 nan 0.000 0.473 256 S N 0.909 116.639 115.700 0.049 0.000 2.374 256 S HA -0.174 4.290 4.470 -0.010 0.000 0.227 256 S C 1.248 175.859 174.600 0.018 0.000 1.037 256 S CA 1.694 59.904 58.200 0.017 0.000 1.024 256 S CB -0.390 62.810 63.200 0.001 0.000 0.861 256 S HN 0.319 nan 8.310 nan 0.000 0.456 257 D N 1.116 121.543 120.400 0.046 0.000 2.116 257 D HA -0.066 4.568 4.640 -0.010 0.000 0.193 257 D C 2.191 178.503 176.300 0.020 0.000 0.998 257 D CA 1.247 55.270 54.000 0.039 0.000 0.836 257 D CB -0.523 40.321 40.800 0.073 0.000 0.951 257 D HN 0.295 nan 8.370 nan 0.000 0.449 258 S N 0.087 115.806 115.700 0.031 0.000 2.383 258 S HA -0.075 4.389 4.470 -0.010 0.000 0.227 258 S C 1.886 176.480 174.600 -0.010 0.000 1.026 258 S CA 0.608 58.807 58.200 -0.002 0.000 0.981 258 S CB 0.076 63.279 63.200 0.005 0.000 0.818 258 S HN 0.256 nan 8.310 nan 0.000 0.472 259 R N 0.857 121.354 120.500 -0.004 0.000 2.080 259 R HA -0.045 4.289 4.340 -0.010 0.000 0.236 259 R C 2.460 178.747 176.300 -0.021 0.000 1.137 259 R CA 1.656 57.745 56.100 -0.019 0.000 0.943 259 R CB -0.466 29.821 30.300 -0.021 0.000 0.846 259 R HN 0.395 nan 8.270 nan 0.000 0.431 260 M N 0.145 119.734 119.600 -0.019 0.000 2.086 260 M HA -0.153 4.321 4.480 -0.010 0.000 0.261 260 M C 2.609 178.899 176.300 -0.016 0.000 1.067 260 M CA 1.833 57.122 55.300 -0.019 0.000 1.116 260 M CB -0.420 32.167 32.600 -0.021 0.000 1.348 260 M HN 0.271 nan 8.290 nan 0.000 0.407 261 A N 0.163 122.973 122.820 -0.017 0.000 1.917 261 A HA -0.255 4.059 4.320 -0.010 0.000 0.219 261 A C 2.202 179.771 177.584 -0.024 0.000 1.182 261 A CA 2.153 54.179 52.037 -0.019 0.000 0.633 261 A CB -0.777 18.206 19.000 -0.028 0.000 0.819 261 A HN 0.589 nan 8.150 nan 0.000 0.448 262 M N -0.926 118.657 119.600 -0.028 0.000 2.132 262 M HA -0.127 4.347 4.480 -0.010 0.000 0.263 262 M C 2.070 178.343 176.300 -0.045 0.000 1.065 262 M CA 2.164 57.445 55.300 -0.030 0.000 1.122 262 M CB -0.264 32.322 32.600 -0.024 0.000 1.365 262 M HN 0.405 nan 8.290 nan 0.000 0.411 263 T N 0.089 114.615 114.554 -0.046 0.000 2.777 263 T HA -0.064 4.280 4.350 -0.010 0.000 0.266 263 T C 1.617 176.276 174.700 -0.067 0.000 1.040 263 T CA 1.467 63.527 62.100 -0.066 0.000 1.141 263 T CB -0.834 68.008 68.868 -0.043 0.000 0.868 263 T HN 0.687 nan 8.240 nan 0.000 0.444 264 G N 1.145 109.928 108.800 -0.027 0.000 2.440 264 G HA2 -0.088 3.865 3.960 -0.010 0.000 0.218 264 G HA3 -0.088 3.865 3.960 -0.010 0.000 0.218 264 G C 1.829 176.714 174.900 -0.024 0.000 1.154 264 G CA 0.976 46.080 45.100 0.007 0.000 0.767 264 G HN 0.574 nan 8.290 nan 0.000 0.552 265 A N 0.772 123.566 122.820 -0.043 0.000 1.877 265 A HA 0.023 4.336 4.320 -0.010 0.000 0.216 265 A C 2.425 179.945 177.584 -0.107 0.000 1.186 265 A CA 1.423 53.426 52.037 -0.056 0.000 0.620 265 A CB -0.382 18.599 19.000 -0.032 0.000 0.822 265 A HN 0.382 nan 8.150 nan 0.000 0.443 266 I N -1.044 119.432 120.570 -0.156 0.000 2.179 266 I HA -0.261 3.903 4.170 -0.010 0.000 0.242 266 I C 2.763 178.578 176.117 -0.503 0.000 1.088 266 I CA 1.392 62.492 61.300 -0.334 0.000 1.357 266 I CB -0.380 37.344 38.000 -0.460 0.000 1.051 266 I HN 0.269 nan 8.210 nan 0.000 0.409 267 R N 0.717 121.004 120.500 -0.355 0.000 2.105 267 R HA -0.228 4.106 4.340 -0.010 0.000 0.239 267 R C 2.353 178.515 176.300 -0.231 0.000 1.135 267 R CA 1.520 57.492 56.100 -0.213 0.000 0.967 267 R CB -0.309 29.975 30.300 -0.027 0.000 0.861 267 R HN 0.346 nan 8.270 nan 0.000 0.442 268 K N 0.702 120.878 120.400 -0.375 0.000 2.025 268 K HA -0.101 4.213 4.320 -0.010 0.000 0.207 268 K C 1.943 178.302 176.600 -0.401 0.000 1.049 268 K CA 1.279 57.070 56.287 -0.827 0.000 0.933 268 K CB 0.060 32.177 32.500 -0.638 0.000 0.714 268 K HN -0.010 nan 8.250 nan 0.000 0.438 269 V N 1.399 121.234 119.914 -0.132 0.000 2.332 269 V HA -0.238 3.876 4.120 -0.010 0.000 0.248 269 V C 2.254 178.475 176.094 0.211 0.000 1.055 269 V CA 1.572 63.930 62.300 0.097 0.000 1.038 269 V CB -0.638 31.298 31.823 0.189 0.000 0.651 269 V HN 0.253 nan 8.190 nan 0.000 0.450 270 F N 0.054 119.945 119.950 -0.097 0.000 2.120 270 F HA -0.166 4.354 4.527 -0.010 0.000 0.300 270 F C 2.342 178.106 175.800 -0.061 0.000 1.095 270 F CA 1.271 59.220 58.000 -0.086 0.000 1.249 270 F CB -1.109 37.818 39.000 -0.123 0.000 0.995 270 F HN 0.003 nan 8.300 nan 0.000 0.480 271 V N -0.217 119.748 119.914 0.085 0.000 2.346 271 V HA -0.190 3.924 4.120 -0.010 0.000 0.244 271 V C 2.077 178.150 176.094 -0.035 0.000 1.037 271 V CA 1.695 64.018 62.300 0.038 0.000 1.029 271 V CB -0.498 31.394 31.823 0.115 0.000 0.663 271 V HN 0.271 nan 8.190 nan 0.000 0.454 272 E N -0.497 119.620 120.200 -0.139 0.000 2.208 272 E HA -0.098 4.246 4.350 -0.010 0.000 0.193 272 E C 0.208 176.473 176.600 -0.559 0.000 0.988 272 E CA 0.870 57.083 56.400 -0.312 0.000 0.828 272 E CB -0.007 29.467 29.700 -0.377 0.000 0.763 272 E HN 0.735 nan 8.360 nan 0.000 0.478 273 H N -0.031 119.057 119.070 0.030 0.000 2.448 273 H HA 0.120 4.670 4.556 -0.010 0.000 0.237 273 H C -1.963 173.392 175.328 0.045 0.000 1.391 273 H CA -1.493 54.581 56.048 0.042 0.000 1.477 273 H CB 0.908 30.701 29.762 0.051 0.000 1.520 273 H HN 0.024 nan 8.280 nan 0.000 0.502 274 P HA -0.162 nan 4.420 nan 0.000 0.230 274 P C 1.086 178.408 177.300 0.036 0.000 1.158 274 P CA 0.918 64.028 63.100 0.016 0.000 0.769 274 P CB 0.622 32.312 31.700 -0.018 0.000 0.807 275 E N 0.711 120.969 120.200 0.097 0.000 2.435 275 E HA -0.028 4.316 4.350 -0.010 0.000 0.195 275 E C 0.226 176.956 176.600 0.217 0.000 1.029 275 E CA 0.359 56.834 56.400 0.125 0.000 0.865 275 E CB -0.325 29.445 29.700 0.117 0.000 0.833 275 E HN 0.237 nan 8.360 nan 0.000 0.510 276 K N 0.688 121.207 120.400 0.198 0.000 2.249 276 K HA 0.219 4.533 4.320 -0.010 0.000 0.280 276 K C 0.021 176.802 176.600 0.303 0.000 1.033 276 K CA -0.227 56.177 56.287 0.195 0.000 0.946 276 K CB 0.424 33.008 32.500 0.140 0.000 1.005 276 K HN 0.161 nan 8.250 nan 0.000 0.469 277 F N -1.435 118.588 119.950 0.121 0.000 2.915 277 F HA 0.237 4.757 4.527 -0.011 0.000 0.347 277 F C -0.100 175.798 175.800 0.165 0.000 1.104 277 F CA -0.970 57.126 58.000 0.159 0.000 1.126 277 F CB 0.388 39.429 39.000 0.068 0.000 1.145 277 F HN 0.273 nan 8.300 nan 0.000 0.541 278 D N 3.482 123.706 120.400 -0.292 0.000 2.325 278 D HA 0.254 4.888 4.640 -0.010 0.000 0.251 278 D C -1.724 174.392 176.300 -0.308 0.000 1.196 278 D CA -2.479 51.344 54.000 -0.295 0.000 0.866 278 D CB 1.772 42.346 40.800 -0.378 0.000 1.101 278 D HN -0.091 nan 8.370 nan 0.000 0.476 279 P HA -0.173 nan 4.420 nan 0.000 0.217 279 P C 1.015 177.869 177.300 -0.743 0.000 1.148 279 P CA 1.351 63.994 63.100 -0.761 0.000 0.834 279 P CB 0.198 31.735 31.700 -0.271 0.000 0.783 280 R N -0.963 119.302 120.500 -0.391 0.000 2.152 280 R HA -0.110 4.224 4.340 -0.010 0.000 0.232 280 R C 1.701 177.837 176.300 -0.273 0.000 1.117 280 R CA 1.112 57.046 56.100 -0.278 0.000 0.981 280 R CB -0.683 29.510 30.300 -0.179 0.000 0.870 280 R HN 0.236 nan 8.270 nan 0.000 0.451 281 D N -0.150 120.070 120.400 -0.299 0.000 2.178 281 D HA -0.165 4.469 4.640 -0.010 0.000 0.201 281 D C 1.425 177.701 176.300 -0.041 0.000 0.980 281 D CA 1.393 55.305 54.000 -0.146 0.000 0.842 281 D CB 0.067 40.834 40.800 -0.055 0.000 0.948 281 D HN 0.493 nan 8.370 nan 0.000 0.472 282 Y N -2.397 117.904 120.300 0.002 0.000 2.526 282 Y HA 0.290 4.835 4.550 -0.010 0.000 0.265 282 Y C 1.709 177.579 175.900 -0.050 0.000 1.092 282 Y CA -0.352 57.736 58.100 -0.021 0.000 1.277 282 Y CB -0.420 38.030 38.460 -0.016 0.000 1.228 282 Y HN -0.252 nan 8.280 nan 0.000 0.507 283 L N 1.703 122.825 121.223 -0.169 0.000 2.217 283 L HA 0.126 4.460 4.340 -0.010 0.000 0.211 283 L C 2.464 179.297 176.870 -0.061 0.000 1.107 283 L CA 1.558 56.358 54.840 -0.067 0.000 0.783 283 L CB -1.218 40.767 42.059 -0.124 0.000 0.919 283 L HN 0.506 nan 8.230 nan 0.000 0.442 284 G N 0.256 109.001 108.800 -0.090 0.000 2.511 284 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.216 284 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.216 284 G C -0.537 174.339 174.900 -0.040 0.000 1.218 284 G CA 0.730 45.791 45.100 -0.065 0.000 0.788 284 G HN 0.293 nan 8.290 nan 0.000 0.560 285 P HA -0.017 nan 4.420 nan 0.000 0.218 285 P C 2.076 179.366 177.300 -0.017 0.000 1.148 285 P CA 1.636 64.726 63.100 -0.016 0.000 0.822 285 P CB -0.362 31.337 31.700 -0.001 0.000 0.784 286 G N 0.083 108.877 108.800 -0.010 0.000 2.418 286 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.217 286 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.217 286 G C 1.714 176.599 174.900 -0.025 0.000 1.158 286 G CA 0.678 45.770 45.100 -0.014 0.000 0.771 286 G HN 0.228 nan 8.290 nan 0.000 0.545 287 R N 0.366 120.849 120.500 -0.027 0.000 2.081 287 R HA -0.088 4.246 4.340 -0.010 0.000 0.235 287 R C 1.893 178.167 176.300 -0.043 0.000 1.131 287 R CA 1.837 57.916 56.100 -0.034 0.000 0.960 287 R CB -0.292 29.989 30.300 -0.032 0.000 0.856 287 R HN 0.187 nan 8.270 nan 0.000 0.436 288 D N 0.305 120.682 120.400 -0.038 0.000 2.183 288 D HA -0.071 4.563 4.640 -0.010 0.000 0.203 288 D C 1.682 177.956 176.300 -0.043 0.000 0.969 288 D CA 1.356 55.331 54.000 -0.040 0.000 0.842 288 D CB -0.148 40.633 40.800 -0.033 0.000 0.957 288 D HN 0.413 nan 8.370 nan 0.000 0.484 289 A N 0.513 123.311 122.820 -0.037 0.000 2.015 289 A HA -0.073 4.241 4.320 -0.010 0.000 0.219 289 A C 2.296 179.850 177.584 -0.050 0.000 1.163 289 A CA 0.539 52.555 52.037 -0.035 0.000 0.646 289 A CB -0.525 18.460 19.000 -0.025 0.000 0.806 289 A HN 0.162 nan 8.150 nan 0.000 0.448 290 I N -0.586 119.948 120.570 -0.060 0.000 2.202 290 I HA -0.220 3.944 4.170 -0.010 0.000 0.242 290 I C 2.620 178.668 176.117 -0.114 0.000 1.091 290 I CA 1.755 63.004 61.300 -0.086 0.000 1.368 290 I CB -0.580 37.365 38.000 -0.091 0.000 1.058 290 I HN 0.247 nan 8.210 nan 0.000 0.410 291 T N 0.252 114.744 114.554 -0.103 0.000 2.684 291 T HA -0.186 4.158 4.350 -0.010 0.000 0.267 291 T C 1.800 176.441 174.700 -0.098 0.000 1.036 291 T CA 1.335 63.368 62.100 -0.111 0.000 1.148 291 T CB -0.215 68.603 68.868 -0.084 0.000 0.863 291 T HN 0.278 nan 8.240 nan 0.000 0.436 292 E N 0.838 120.994 120.200 -0.073 0.000 2.106 292 E HA -0.046 4.297 4.350 -0.010 0.000 0.192 292 E C 2.131 178.693 176.600 -0.063 0.000 0.984 292 E CA 0.593 56.957 56.400 -0.060 0.000 0.806 292 E CB -0.433 29.242 29.700 -0.041 0.000 0.750 292 E HN 0.383 nan 8.360 nan 0.000 0.458 293 M N 0.268 119.828 119.600 -0.067 0.000 2.132 293 M HA -0.110 4.364 4.480 -0.010 0.000 0.263 293 M C 1.878 178.126 176.300 -0.087 0.000 1.065 293 M CA 1.141 56.404 55.300 -0.062 0.000 1.122 293 M CB -0.348 32.221 32.600 -0.052 0.000 1.365 293 M HN 0.085 nan 8.290 nan 0.000 0.411 294 L N 0.821 121.970 121.223 -0.124 0.000 2.141 294 L HA -0.077 4.257 4.340 -0.010 0.000 0.209 294 L C 2.313 179.097 176.870 -0.144 0.000 1.094 294 L CA 1.319 56.059 54.840 -0.166 0.000 0.763 294 L CB -0.878 41.010 42.059 -0.285 0.000 0.908 294 L HN 0.288 nan 8.230 nan 0.000 0.437 295 I N 0.543 121.043 120.570 -0.117 0.000 2.127 295 I HA -0.254 3.910 4.170 -0.010 0.000 0.241 295 I C -0.371 175.689 176.117 -0.096 0.000 1.075 295 I CA 1.544 62.786 61.300 -0.096 0.000 1.334 295 I CB -1.436 36.518 38.000 -0.077 0.000 1.040 295 I HN 0.252 nan 8.210 nan 0.000 0.405 296 P HA -0.171 nan 4.420 nan 0.000 0.223 296 P C 1.402 178.617 177.300 -0.141 0.000 1.151 296 P CA 1.423 64.471 63.100 -0.088 0.000 0.787 296 P CB -0.105 31.556 31.700 -0.064 0.000 0.788 297 K N 0.428 120.703 120.400 -0.208 0.000 2.031 297 K HA -0.054 4.260 4.320 -0.010 0.000 0.205 297 K C 2.195 178.432 176.600 -0.605 0.000 1.049 297 K CA 0.977 57.007 56.287 -0.428 0.000 0.939 297 K CB -0.433 31.826 32.500 -0.403 0.000 0.717 297 K HN 0.023 nan 8.250 nan 0.000 0.438 298 I N 1.340 121.723 120.570 -0.311 0.000 2.226 298 I HA -0.294 3.869 4.170 -0.010 0.000 0.245 298 I C 2.176 178.266 176.117 -0.045 0.000 1.100 298 I CA 1.374 62.601 61.300 -0.122 0.000 1.374 298 I CB -0.167 37.838 38.000 0.009 0.000 1.057 298 I HN 0.150 nan 8.210 nan 0.000 0.413 299 K N 0.995 121.356 120.400 -0.064 0.000 2.032 299 K HA -0.165 4.149 4.320 -0.010 0.000 0.209 299 K C 2.294 178.907 176.600 0.022 0.000 1.048 299 K CA 1.652 57.928 56.287 -0.018 0.000 0.927 299 K CB -0.365 32.115 32.500 -0.033 0.000 0.712 299 K HN 0.321 nan 8.250 nan 0.000 0.441 300 A N 0.952 123.762 122.820 -0.017 0.000 1.902 300 A HA -0.152 4.162 4.320 -0.010 0.000 0.217 300 A C 1.888 179.609 177.584 0.228 0.000 1.181 300 A CA 1.315 53.389 52.037 0.062 0.000 0.623 300 A CB -0.652 18.358 19.000 0.017 0.000 0.818 300 A HN 0.178 nan 8.150 nan 0.000 0.443 301 F N -0.655 119.349 119.950 0.090 0.000 2.216 301 F HA 0.128 4.647 4.527 -0.012 0.000 0.300 301 F C 2.262 178.145 175.800 0.139 0.000 1.085 301 F CA 0.774 58.838 58.000 0.107 0.000 1.326 301 F CB -1.111 37.954 39.000 0.108 0.000 1.027 301 F HN 0.451 nan 8.300 nan 0.000 0.497 302 G N -0.890 108.081 108.800 0.285 0.000 2.176 302 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.232 302 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.232 302 G C 1.189 176.149 174.900 0.099 0.000 0.986 302 G CA 0.704 45.931 45.100 0.211 0.000 0.643 302 G HN 0.485 nan 8.290 nan 0.000 0.522 303 S N -0.313 115.444 115.700 0.095 0.000 2.562 303 S HA 0.609 5.073 4.470 -0.010 0.000 0.221 303 S C 1.436 175.998 174.600 -0.064 0.000 0.975 303 S CA 1.262 59.391 58.200 -0.118 0.000 0.918 303 S CB 0.249 63.515 63.200 0.110 0.000 0.772 303 S HN 1.935 nan 8.310 nan 0.000 0.531 304 A N 0.983 123.779 122.820 -0.040 0.000 2.546 304 A HA 0.504 4.818 4.320 -0.010 0.000 0.243 304 A C 1.548 178.986 177.584 -0.243 0.000 1.063 304 A CA 0.303 52.282 52.037 -0.097 0.000 0.757 304 A CB -1.016 17.941 19.000 -0.071 0.000 0.991 304 A HN 1.544 nan 8.150 nan 0.000 0.503 305 G N 1.199 109.851 108.800 -0.247 0.000 2.195 305 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.246 305 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.246 305 G C 0.664 175.299 174.900 -0.442 0.000 0.984 305 G CA 0.600 45.490 45.100 -0.349 0.000 0.633 305 G HN 0.933 nan 8.290 nan 0.000 0.525 306 H N 0.028 118.973 119.070 -0.208 0.000 2.575 306 H HA 0.439 4.989 4.556 -0.011 0.000 0.267 306 H C 2.682 177.937 175.328 -0.122 0.000 0.966 306 H CA 1.004 56.936 56.048 -0.193 0.000 1.165 306 H CB 0.080 29.614 29.762 -0.379 0.000 1.433 306 H HN 0.582 nan 8.280 nan 0.000 0.544 307 A N 0.824 123.615 122.820 -0.048 0.000 1.986 307 A HA -0.120 4.194 4.320 -0.010 0.000 0.220 307 A C 2.525 179.977 177.584 -0.220 0.000 1.171 307 A CA 1.695 53.667 52.037 -0.109 0.000 0.640 307 A CB -0.760 18.192 19.000 -0.079 0.000 0.811 307 A HN 0.418 nan 8.150 nan 0.000 0.451 308 G N -1.446 107.257 108.800 -0.162 0.000 3.189 308 G HA2 0.178 4.132 3.960 -0.010 0.000 0.225 308 G HA3 0.178 4.132 3.960 -0.010 0.000 0.225 308 G C 0.503 175.322 174.900 -0.136 0.000 1.159 308 G CA 0.628 45.633 45.100 -0.158 0.000 0.763 308 G HN 0.368 nan 8.290 nan 0.000 0.549 309 D N -0.084 120.249 120.400 -0.112 0.000 2.219 309 D HA 0.037 4.671 4.640 -0.010 0.000 0.205 309 D C 0.491 176.888 176.300 0.163 0.000 0.970 309 D CA 0.896 54.938 54.000 0.070 0.000 0.851 309 D CB 0.008 40.966 40.800 0.263 0.000 0.943 309 D HN 0.626 nan 8.370 nan 0.000 0.488 310 Y N -2.157 118.188 120.300 0.075 0.000 2.615 310 Y HA 0.585 5.128 4.550 -0.012 0.000 0.341 310 Y C -0.518 175.424 175.900 0.070 0.000 1.089 310 Y CA -1.914 56.232 58.100 0.077 0.000 1.049 310 Y CB 0.916 39.431 38.460 0.092 0.000 1.296 310 Y HN -0.439 nan 8.280 nan 0.000 0.470 311 K N 1.414 121.954 120.400 0.234 0.000 2.262 311 K HA 0.489 4.803 4.320 -0.010 0.000 0.282 311 K C -1.424 175.321 176.600 0.242 0.000 1.066 311 K CA -0.449 55.929 56.287 0.153 0.000 0.901 311 K CB 0.808 33.377 32.500 0.115 0.000 1.089 311 K HN 0.694 nan 8.250 nan 0.000 0.476 312 V N 5.799 125.832 119.914 0.199 0.000 2.485 312 V HA 0.030 4.144 4.120 -0.010 0.000 0.287 312 V C 0.101 176.294 176.094 0.165 0.000 1.022 312 V CA -0.492 61.949 62.300 0.234 0.000 1.067 312 V CB 0.704 32.631 31.823 0.174 0.000 0.967 312 V HN 0.540 nan 8.190 nan 0.000 0.479 313 V N 5.910 125.940 119.914 0.193 0.000 2.614 313 V HA 0.221 4.335 4.120 -0.010 0.000 0.291 313 V C 0.780 176.888 176.094 0.023 0.000 1.049 313 V CA -0.001 62.357 62.300 0.097 0.000 1.038 313 V CB 1.547 33.464 31.823 0.156 0.000 0.980 313 V HN 1.070 nan 8.190 nan 0.000 0.481 314 S N 4.775 120.448 115.700 -0.044 0.000 2.652 314 S HA 0.423 4.887 4.470 -0.010 0.000 0.270 314 S C 1.011 175.540 174.600 -0.119 0.000 1.243 314 S CA -0.692 57.480 58.200 -0.047 0.000 0.999 314 S CB 0.877 64.055 63.200 -0.038 0.000 0.973 314 S HN 0.504 nan 8.310 nan 0.000 0.544 315 L N 0.328 121.513 121.223 -0.064 0.000 2.043 315 L HA -0.144 4.190 4.340 -0.010 0.000 0.212 315 L C 2.931 179.723 176.870 -0.130 0.000 1.075 315 L CA 2.009 56.804 54.840 -0.075 0.000 0.752 315 L CB -0.665 41.392 42.059 -0.003 0.000 0.891 315 L HN 0.835 nan 8.230 nan 0.000 0.432 316 E N 0.659 120.796 120.200 -0.106 0.000 2.051 316 E HA -0.236 4.108 4.350 -0.010 0.000 0.192 316 E C 1.971 178.464 176.600 -0.178 0.000 0.991 316 E CA 1.600 57.934 56.400 -0.110 0.000 0.799 316 E CB -0.007 29.649 29.700 -0.073 0.000 0.748 316 E HN 0.463 nan 8.360 nan 0.000 0.449 317 E N -0.273 119.793 120.200 -0.223 0.000 2.150 317 E HA -0.098 4.246 4.350 -0.010 0.000 0.193 317 E C 1.988 178.230 176.600 -0.597 0.000 0.985 317 E CA 0.710 56.928 56.400 -0.304 0.000 0.814 317 E CB -0.160 29.397 29.700 -0.239 0.000 0.752 317 E HN 0.358 nan 8.360 nan 0.000 0.466 318 A N 1.943 124.301 122.820 -0.771 0.000 2.019 318 A HA -0.215 4.099 4.320 -0.010 0.000 0.219 318 A C 1.878 178.975 177.584 -0.811 0.000 1.164 318 A CA 1.205 52.411 52.037 -1.385 0.000 0.644 318 A CB -0.304 18.097 19.000 -0.998 0.000 0.805 318 A HN 0.067 nan 8.150 nan 0.000 0.449 319 K N -0.142 120.043 120.400 -0.357 0.000 2.218 319 K HA -0.150 4.164 4.320 -0.010 0.000 0.205 319 K C 2.028 178.552 176.600 -0.128 0.000 1.046 319 K CA 1.110 57.333 56.287 -0.106 0.000 0.933 319 K CB -0.337 32.121 32.500 -0.071 0.000 0.728 319 K HN 0.482 nan 8.250 nan 0.000 0.454 320 A N 0.532 123.195 122.820 -0.262 0.000 2.066 320 A HA -0.118 4.196 4.320 -0.010 0.000 0.218 320 A C 1.351 178.892 177.584 -0.072 0.000 1.157 320 A CA 0.625 52.572 52.037 -0.150 0.000 0.670 320 A CB -0.505 18.405 19.000 -0.149 0.000 0.804 320 A HN 0.365 nan 8.150 nan 0.000 0.453 321 W N -1.315 119.756 121.300 -0.382 0.000 2.519 321 W HA 0.018 4.672 4.660 -0.011 0.000 0.266 321 W C 0.682 176.864 176.519 -0.561 0.000 1.253 321 W CA 0.556 57.557 57.345 -0.573 0.000 1.274 321 W CB -0.872 28.009 29.460 -0.966 0.000 1.114 321 W HN 0.552 nan 8.180 nan 0.000 0.596 322 Y N -0.442 119.932 120.300 0.123 0.000 2.584 322 Y HA 0.286 4.829 4.550 -0.011 0.000 0.254 322 Y C 0.731 176.660 175.900 0.048 0.000 1.177 322 Y CA -0.457 57.675 58.100 0.053 0.000 1.216 322 Y CB -0.387 38.079 38.460 0.009 0.000 1.172 322 Y HN -0.301 nan 8.280 nan 0.000 0.529 323 K N 0.000 120.471 120.400 0.118 0.000 2.780 323 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 323 K CA 0.000 56.333 56.287 0.077 0.000 0.838 323 K CB 0.000 32.528 32.500 0.047 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543