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 1gu6_1_E DATA FIRST_RESID 38 DATA SEQUENCE VEAKNETFAP QHPDQYLSWK ATSEQSERVD ALAEDPRLVI LWAGYPFSRD DATA SEQUENCE YNKPRGHAFA VTDVRETLRT GAPKNAEDGP LPMACWSCKS PDVARLIQKD DATA SEQUENCE GEDGYFHGKW ARGGPEIVNN LGCADCHNTA SPEFAKGKPE LTLSRPYAAR DATA SEQUENCE AMEAIGKPFE KAGRFDQQSM VCGQCHVEYY FDGKNKAVKF PWDDGMKVEN DATA SEQUENCE MEQYYDKIAF SDWTNSLSKT PMLKAQHPEY ETWTAGIHGK NNVTCIDCHM DATA SEQUENCE PKVQNAEGKL YTDHKIGNPF DNFAQTCANC HTQDKAALQK VVAERKQSIN DATA SEQUENCE DLKIKVEDQL VHAHFEAKAA LDAGATEAEM KPIQDDIRHA QWRWDLAIAS DATA SEQUENCE HGIHMHAPEE GLRMLGTAMD KAADARTKLA RLLATKGITH EIQIPDISTK DATA SEQUENCE EKAQQAIGLN MEQIKAEKQD FIKTVIPQWE EQARKNGLLS Q 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.083 176.094 -0.019 0.000 1.182 38 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 38 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 39 E N 4.689 124.913 120.200 0.041 0.000 2.046 39 E HA 0.791 5.141 4.350 -0.000 0.000 0.279 39 E C 0.632 177.287 176.600 0.091 0.000 0.989 39 E CA 0.372 56.810 56.400 0.064 0.000 0.798 39 E CB 1.330 31.102 29.700 0.120 0.000 1.086 39 E HN 1.154 nan 8.360 nan 0.000 0.399 40 A N 5.220 128.051 122.820 0.018 0.000 2.178 40 A HA 0.076 4.396 4.320 -0.000 0.000 0.211 40 A C 0.481 178.089 177.584 0.040 0.000 1.157 40 A CA 0.141 52.190 52.037 0.019 0.000 0.780 40 A CB 0.005 18.991 19.000 -0.024 0.000 0.828 40 A HN 0.432 nan 8.150 nan 0.000 0.476 41 K N 1.826 122.235 120.400 0.015 0.000 2.183 41 K HA 0.153 4.473 4.320 -0.000 0.000 0.272 41 K C -0.002 176.615 176.600 0.029 0.000 1.113 41 K CA -0.423 55.870 56.287 0.011 0.000 0.949 41 K CB 0.317 32.792 32.500 -0.041 0.000 1.365 41 K HN 0.304 nan 8.250 nan 0.000 0.420 42 N N 2.679 121.442 118.700 0.104 0.000 2.137 42 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 42 N C 0.897 176.516 175.510 0.181 0.000 1.017 42 N CA 1.466 54.594 53.050 0.131 0.000 0.859 42 N CB 0.156 38.557 38.487 -0.142 0.000 1.002 42 N HN 0.522 nan 8.380 nan 0.000 0.428 43 E N 0.384 120.673 120.200 0.149 0.000 2.164 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.206 43 E C 1.801 178.255 176.600 -0.244 0.000 1.032 43 E CA 1.820 58.172 56.400 -0.080 0.000 0.832 43 E CB -0.539 29.143 29.700 -0.030 0.000 0.742 43 E HN 0.321 nan 8.360 nan 0.000 0.460 44 T N 0.093 114.479 114.554 -0.280 0.000 2.751 44 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 44 T C 1.029 175.402 174.700 -0.545 0.000 1.045 44 T CA 1.510 63.310 62.100 -0.501 0.000 1.142 44 T CB -0.322 68.073 68.868 -0.789 0.000 0.851 44 T HN 0.156 nan 8.240 nan 0.000 0.474 45 F N 0.150 120.038 119.950 -0.104 0.000 2.695 45 F HA 0.526 5.053 4.527 -0.000 0.000 0.303 45 F C 2.116 177.821 175.800 -0.159 0.000 1.091 45 F CA -0.477 57.503 58.000 -0.033 0.000 1.300 45 F CB -0.498 38.576 39.000 0.123 0.000 1.071 45 F HN 0.074 nan 8.300 nan 0.000 0.578 46 A N 1.001 123.624 122.820 -0.328 0.000 1.933 46 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 46 A C -0.196 177.232 177.584 -0.260 0.000 1.175 46 A CA 1.600 53.278 52.037 -0.598 0.000 0.628 46 A CB -1.724 16.552 19.000 -1.207 0.000 0.814 46 A HN 0.200 nan 8.150 nan 0.000 0.444 47 P HA -0.117 nan 4.420 nan 0.000 0.216 47 P C 1.510 178.692 177.300 -0.197 0.000 1.153 47 P CA 0.970 63.963 63.100 -0.178 0.000 0.844 47 P CB -0.006 31.594 31.700 -0.166 0.000 0.787 48 Q N -1.332 118.304 119.800 -0.273 0.000 2.230 48 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 48 Q C 0.368 176.009 176.000 -0.599 0.000 0.963 48 Q CA 1.367 56.867 55.803 -0.505 0.000 0.866 48 Q CB -0.414 27.848 28.738 -0.794 0.000 0.931 48 Q HN 0.569 nan 8.270 nan 0.000 0.452 49 H N -0.743 118.257 119.070 -0.116 0.000 2.616 49 H HA 0.134 4.690 4.556 -0.000 0.000 0.229 49 H C -1.651 173.619 175.328 -0.098 0.000 1.418 49 H CA -1.299 54.654 56.048 -0.158 0.000 1.248 49 H CB 0.819 30.445 29.762 -0.227 0.000 1.822 49 H HN 0.051 nan 8.280 nan 0.000 0.522 50 P HA -0.219 nan 4.420 nan 0.000 0.216 50 P C 0.674 177.961 177.300 -0.023 0.000 1.150 50 P CA 1.367 64.471 63.100 0.008 0.000 0.843 50 P CB 0.666 32.340 31.700 -0.042 0.000 0.787 51 D N -0.459 119.824 120.400 -0.194 0.000 2.149 51 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 51 D C 2.178 178.304 176.300 -0.290 0.000 0.972 51 D CA 1.068 54.787 54.000 -0.468 0.000 0.835 51 D CB -0.271 39.836 40.800 -1.156 0.000 0.966 51 D HN 0.200 nan 8.370 nan 0.000 0.476 52 Q N -0.205 119.481 119.800 -0.189 0.000 2.020 52 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 52 Q C 2.001 177.991 176.000 -0.016 0.000 0.974 52 Q CA 0.800 56.475 55.803 -0.214 0.000 0.829 52 Q CB -0.703 27.732 28.738 -0.504 0.000 0.894 52 Q HN 0.347 nan 8.270 nan 0.000 0.433 53 Y N 0.978 121.261 120.300 -0.029 0.000 2.069 53 Y HA -0.275 4.275 4.550 -0.000 0.000 0.278 53 Y C 1.739 177.806 175.900 0.279 0.000 1.175 53 Y CA 1.654 59.839 58.100 0.141 0.000 1.134 53 Y CB -0.245 38.273 38.460 0.098 0.000 0.965 53 Y HN 0.053 nan 8.280 nan 0.000 0.498 54 L N -0.557 120.800 121.223 0.224 0.000 2.046 54 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 54 L C 2.690 179.624 176.870 0.105 0.000 1.077 54 L CA 1.643 56.570 54.840 0.145 0.000 0.747 54 L CB -0.830 41.313 42.059 0.139 0.000 0.896 54 L HN 0.374 nan 8.230 nan 0.000 0.432 55 S N -1.020 114.781 115.700 0.168 0.000 2.371 55 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 55 S C 1.676 176.391 174.600 0.191 0.000 1.029 55 S CA 0.700 59.023 58.200 0.206 0.000 0.978 55 S CB -1.024 62.379 63.200 0.338 0.000 0.833 55 S HN 0.583 nan 8.310 nan 0.000 0.466 56 W N 2.843 124.186 121.300 0.073 0.000 2.304 56 W HA -0.185 4.475 4.660 -0.000 0.000 0.315 56 W C 2.310 178.788 176.519 -0.069 0.000 1.233 56 W CA 1.989 59.365 57.345 0.052 0.000 1.261 56 W CB -0.429 29.037 29.460 0.011 0.000 1.150 56 W HN 0.303 nan 8.180 nan 0.000 0.494 57 K N 0.140 120.367 120.400 -0.288 0.000 2.280 57 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 57 K C 2.011 178.380 176.600 -0.386 0.000 1.047 57 K CA 1.375 57.317 56.287 -0.575 0.000 0.942 57 K CB -0.454 31.843 32.500 -0.339 0.000 0.739 57 K HN 0.167 nan 8.250 nan 0.000 0.457 58 A N 0.286 122.984 122.820 -0.203 0.000 2.167 58 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 58 A C 1.845 179.356 177.584 -0.122 0.000 1.151 58 A CA 1.377 53.349 52.037 -0.109 0.000 0.735 58 A CB -0.780 18.211 19.000 -0.015 0.000 0.802 58 A HN 0.549 nan 8.150 nan 0.000 0.467 59 T N -1.266 113.164 114.554 -0.207 0.000 3.025 59 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 59 T C 1.797 176.409 174.700 -0.146 0.000 1.126 59 T CA 1.555 63.559 62.100 -0.161 0.000 1.105 59 T CB -0.855 67.889 68.868 -0.206 0.000 0.884 59 T HN 0.675 nan 8.240 nan 0.000 0.522 60 S N 1.708 117.254 115.700 -0.256 0.000 2.469 60 S HA -0.118 4.352 4.470 -0.000 0.000 0.238 60 S C 1.680 176.363 174.600 0.138 0.000 0.998 60 S CA 0.871 58.936 58.200 -0.226 0.000 0.957 60 S CB -0.518 62.523 63.200 -0.266 0.000 0.764 60 S HN 0.750 nan 8.310 nan 0.000 0.514 61 E N 0.946 121.193 120.200 0.078 0.000 2.427 61 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 61 E C 0.406 177.084 176.600 0.130 0.000 1.028 61 E CA 0.373 56.834 56.400 0.102 0.000 0.864 61 E CB -0.084 29.648 29.700 0.053 0.000 0.813 61 E HN 0.692 nan 8.360 nan 0.000 0.514 62 Q N 0.725 120.630 119.800 0.175 0.000 2.810 62 Q HA 0.113 4.453 4.340 -0.000 0.000 0.236 62 Q C 0.280 176.390 176.000 0.183 0.000 1.278 62 Q CA -0.222 55.668 55.803 0.145 0.000 1.065 62 Q CB 0.678 29.481 28.738 0.109 0.000 1.364 62 Q HN 0.092 nan 8.270 nan 0.000 0.570 63 S N -1.012 114.705 115.700 0.027 0.000 2.578 63 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 63 S C 0.476 174.881 174.600 -0.325 0.000 1.022 63 S CA -0.511 57.497 58.200 -0.320 0.000 0.967 63 S CB 0.267 63.311 63.200 -0.260 0.000 0.914 63 S HN 0.457 nan 8.310 nan 0.000 0.515 64 E N 3.035 123.142 120.200 -0.154 0.000 2.498 64 E HA 0.045 4.395 4.350 -0.000 0.000 0.252 64 E C -0.119 176.391 176.600 -0.150 0.000 1.025 64 E CA 0.393 56.717 56.400 -0.127 0.000 0.938 64 E CB 0.209 29.867 29.700 -0.069 0.000 0.947 64 E HN 0.403 nan 8.360 nan 0.000 0.478 65 R N 4.717 125.122 120.500 -0.160 0.000 2.335 65 R HA 0.295 4.635 4.340 -0.000 0.000 0.302 65 R C -1.394 174.840 176.300 -0.111 0.000 1.147 65 R CA -0.669 55.342 56.100 -0.147 0.000 1.111 65 R CB 0.551 30.748 30.300 -0.172 0.000 1.122 65 R HN 0.385 nan 8.270 nan 0.000 0.557 66 V N 3.594 123.443 119.914 -0.108 0.000 2.432 66 V HA 0.047 4.167 4.120 -0.000 0.000 0.271 66 V C 0.315 176.354 176.094 -0.092 0.000 1.046 66 V CA -0.555 61.692 62.300 -0.088 0.000 0.945 66 V CB 1.233 33.006 31.823 -0.084 0.000 0.992 66 V HN 0.622 nan 8.190 nan 0.000 0.471 67 D N 4.277 124.644 120.400 -0.055 0.000 2.348 67 D HA 0.234 4.874 4.640 -0.000 0.000 0.259 67 D C 0.967 177.267 176.300 0.001 0.000 1.296 67 D CA 0.340 54.322 54.000 -0.030 0.000 0.931 67 D CB 1.563 42.361 40.800 -0.003 0.000 1.067 67 D HN 0.625 nan 8.370 nan 0.000 0.503 68 A N 4.552 127.362 122.820 -0.016 0.000 2.014 68 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 68 A C 2.288 179.997 177.584 0.210 0.000 1.163 68 A CA 0.610 52.695 52.037 0.079 0.000 0.652 68 A CB -0.235 18.770 19.000 0.008 0.000 0.808 68 A HN 0.701 nan 8.150 nan 0.000 0.449 69 L N -0.958 120.404 121.223 0.231 0.000 2.093 69 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 69 L C 3.051 179.998 176.870 0.128 0.000 1.085 69 L CA 0.977 55.951 54.840 0.224 0.000 0.755 69 L CB -0.554 41.643 42.059 0.230 0.000 0.904 69 L HN 0.430 nan 8.230 nan 0.000 0.435 70 A N -0.320 122.554 122.820 0.090 0.000 1.972 70 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 70 A C 2.230 179.847 177.584 0.054 0.000 1.169 70 A CA 1.696 53.767 52.037 0.057 0.000 0.635 70 A CB -0.363 18.659 19.000 0.036 0.000 0.810 70 A HN 0.437 nan 8.150 nan 0.000 0.446 71 E N -1.109 119.130 120.200 0.066 0.000 2.158 71 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 71 E C -0.405 176.236 176.600 0.069 0.000 0.982 71 E CA 0.784 57.220 56.400 0.060 0.000 0.823 71 E CB 0.237 29.976 29.700 0.065 0.000 0.766 71 E HN 0.409 nan 8.360 nan 0.000 0.468 72 D N -1.019 119.436 120.400 0.092 0.000 2.364 72 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 72 D C -2.299 174.040 176.300 0.065 0.000 1.282 72 D CA -2.034 52.014 54.000 0.080 0.000 0.927 72 D CB 1.298 42.167 40.800 0.115 0.000 1.267 72 D HN -0.148 nan 8.370 nan 0.000 0.531 73 P HA -0.023 nan 4.420 nan 0.000 0.222 73 P C 1.320 178.621 177.300 0.001 0.000 1.147 73 P CA 0.629 63.750 63.100 0.035 0.000 0.790 73 P CB 0.350 32.066 31.700 0.026 0.000 0.780 74 R N -0.487 119.994 120.500 -0.032 0.000 2.127 74 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 74 R C 2.107 178.297 176.300 -0.183 0.000 1.134 74 R CA 1.097 57.141 56.100 -0.094 0.000 0.975 74 R CB -1.005 29.224 30.300 -0.118 0.000 0.865 74 R HN 0.252 nan 8.270 nan 0.000 0.447 75 L N 0.043 121.144 121.223 -0.204 0.000 2.187 75 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 75 L C 2.182 178.874 176.870 -0.297 0.000 1.100 75 L CA 0.875 55.433 54.840 -0.470 0.000 0.765 75 L CB -0.461 41.352 42.059 -0.408 0.000 0.904 75 L HN 0.057 nan 8.230 nan 0.000 0.437 76 V N -0.264 119.626 119.914 -0.040 0.000 2.515 76 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 76 V C 2.381 178.493 176.094 0.029 0.000 1.058 76 V CA 1.193 63.539 62.300 0.076 0.000 1.064 76 V CB -0.286 31.590 31.823 0.090 0.000 0.675 76 V HN 0.288 nan 8.190 nan 0.000 0.461 77 I N -0.211 120.334 120.570 -0.041 0.000 2.233 77 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 77 I C 2.289 178.290 176.117 -0.194 0.000 1.093 77 I CA 1.577 62.825 61.300 -0.086 0.000 1.380 77 I CB -1.078 36.914 38.000 -0.014 0.000 1.067 77 I HN 0.261 nan 8.210 nan 0.000 0.413 78 L N -1.151 119.928 121.223 -0.239 0.000 2.201 78 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 78 L C 1.591 178.488 176.870 0.044 0.000 1.105 78 L CA 0.860 55.558 54.840 -0.237 0.000 0.775 78 L CB -0.435 41.314 42.059 -0.516 0.000 0.913 78 L HN 0.374 nan 8.230 nan 0.000 0.440 79 W N 0.496 121.849 121.300 0.089 0.000 3.102 79 W HA 0.404 5.064 4.660 -0.000 0.000 0.401 79 W C 0.829 177.383 176.519 0.058 0.000 1.070 79 W CA -1.375 56.014 57.345 0.074 0.000 1.921 79 W CB -0.809 28.637 29.460 -0.024 0.000 1.118 79 W HN -0.085 nan 8.180 nan 0.000 0.647 80 A N 0.668 123.632 122.820 0.239 0.000 2.561 80 A HA 0.380 4.700 4.320 -0.000 0.000 0.251 80 A C 1.511 179.269 177.584 0.290 0.000 1.062 80 A CA 1.692 53.821 52.037 0.153 0.000 0.761 80 A CB -0.411 18.579 19.000 -0.016 0.000 0.986 80 A HN 0.969 nan 8.150 nan 0.000 0.510 81 G N 0.525 109.440 108.800 0.192 0.000 2.176 81 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 81 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 81 G C -0.112 174.872 174.900 0.141 0.000 0.986 81 G CA 0.529 45.767 45.100 0.231 0.000 0.643 81 G HN 1.463 nan 8.290 nan 0.000 0.522 82 Y N 0.226 120.331 120.300 -0.324 0.000 2.536 82 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 82 Y C -1.888 173.829 175.900 -0.306 0.000 1.000 82 Y CA -1.939 55.786 58.100 -0.624 0.000 1.051 82 Y CB 2.096 39.592 38.460 -1.607 0.000 1.259 82 Y HN -0.058 nan 8.280 nan 0.000 0.468 83 P HA -0.166 nan 4.420 nan 0.000 0.217 83 P C 1.227 178.338 177.300 -0.315 0.000 1.148 83 P CA 1.680 64.523 63.100 -0.428 0.000 0.828 83 P CB 0.009 31.359 31.700 -0.583 0.000 0.783 84 F N 0.359 120.047 119.950 -0.437 0.000 2.307 84 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 84 F C 2.285 178.140 175.800 0.091 0.000 1.076 84 F CA 1.745 59.570 58.000 -0.292 0.000 1.383 84 F CB -1.233 37.237 39.000 -0.883 0.000 1.055 84 F HN 0.028 nan 8.300 nan 0.000 0.526 85 S N -0.486 115.366 115.700 0.253 0.000 2.522 85 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 85 S C 1.869 176.553 174.600 0.141 0.000 0.986 85 S CA 0.168 58.530 58.200 0.270 0.000 0.929 85 S CB -0.231 63.093 63.200 0.207 0.000 0.769 85 S HN 0.399 nan 8.310 nan 0.000 0.529 86 R N 0.644 121.173 120.500 0.049 0.000 2.090 86 R HA 0.307 4.647 4.340 -0.000 0.000 0.219 86 R C -0.409 175.900 176.300 0.014 0.000 1.100 86 R CA 0.872 56.975 56.100 0.005 0.000 0.991 86 R CB 0.020 30.280 30.300 -0.066 0.000 0.893 86 R HN 0.341 nan 8.270 nan 0.000 0.443 87 D N -1.137 119.258 120.400 -0.007 0.000 2.931 87 D HA 0.180 4.820 4.640 -0.000 0.000 0.215 87 D C -2.068 174.253 176.300 0.035 0.000 1.297 87 D CA -0.566 53.431 54.000 -0.005 0.000 0.892 87 D CB 1.237 41.986 40.800 -0.086 0.000 1.642 87 D HN -0.093 nan 8.370 nan 0.000 0.560 88 Y N 3.462 123.752 120.300 -0.016 0.000 2.287 88 Y HA 0.408 4.958 4.550 -0.000 0.000 0.321 88 Y C -1.699 174.261 175.900 0.099 0.000 1.173 88 Y CA -0.698 57.425 58.100 0.038 0.000 1.124 88 Y CB 0.796 39.428 38.460 0.286 0.000 1.201 88 Y HN 0.236 nan 8.280 nan 0.000 0.421 89 N N 4.712 123.204 118.700 -0.347 0.000 2.404 89 N HA 0.431 5.171 4.740 -0.000 0.000 0.297 89 N C -1.052 174.170 175.510 -0.480 0.000 1.163 89 N CA -0.880 51.969 53.050 -0.333 0.000 0.864 89 N CB 1.953 40.340 38.487 -0.168 0.000 1.247 89 N HN 0.548 nan 8.380 nan 0.000 0.510 90 K N 0.978 121.154 120.400 -0.373 0.000 2.258 90 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 90 K C -2.160 174.303 176.600 -0.228 0.000 1.007 90 K CA -1.110 54.921 56.287 -0.426 0.000 0.941 90 K CB -0.128 32.111 32.500 -0.435 0.000 0.966 90 K HN 0.301 nan 8.250 nan 0.000 0.480 91 P HA -0.049 nan 4.420 nan 0.000 0.267 91 P C -0.635 176.668 177.300 0.004 0.000 1.200 91 P CA 0.206 63.311 63.100 0.008 0.000 0.772 91 P CB 0.553 32.315 31.700 0.102 0.000 0.855 92 R N 1.020 121.559 120.500 0.065 0.000 3.328 92 R HA 0.763 5.103 4.340 -0.000 0.000 0.232 92 R C 0.379 176.792 176.300 0.188 0.000 1.606 92 R CA -1.141 55.017 56.100 0.096 0.000 1.025 92 R CB -0.332 29.990 30.300 0.037 0.000 1.701 92 R HN 0.359 nan 8.270 nan 0.000 0.526 93 G N -0.730 108.235 108.800 0.276 0.000 2.559 93 G HA2 0.011 3.971 3.960 -0.000 0.000 0.235 93 G HA3 0.011 3.971 3.960 -0.000 0.000 0.235 93 G C 0.009 175.018 174.900 0.182 0.000 1.266 93 G CA -0.269 44.937 45.100 0.178 0.000 0.847 93 G HN 0.711 nan 8.290 nan 0.000 0.583 94 H N 1.247 120.314 119.070 -0.005 0.000 2.422 94 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 94 H C 2.764 178.016 175.328 -0.128 0.000 1.098 94 H CA 0.838 56.873 56.048 -0.022 0.000 1.315 94 H CB 0.301 30.055 29.762 -0.013 0.000 1.382 94 H HN 0.564 nan 8.280 nan 0.000 0.523 95 A N 0.544 123.229 122.820 -0.224 0.000 2.070 95 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 95 A C 1.269 178.519 177.584 -0.556 0.000 1.159 95 A CA 1.127 52.855 52.037 -0.514 0.000 0.656 95 A CB -0.501 18.022 19.000 -0.794 0.000 0.800 95 A HN 0.306 nan 8.150 nan 0.000 0.453 96 F N -1.029 118.943 119.950 0.037 0.000 2.693 96 F HA 0.382 4.909 4.527 -0.000 0.000 0.303 96 F C 2.195 178.051 175.800 0.093 0.000 1.097 96 F CA -0.188 57.847 58.000 0.058 0.000 1.330 96 F CB -0.351 38.673 39.000 0.040 0.000 1.067 96 F HN 0.217 nan 8.300 nan 0.000 0.565 97 A N 0.250 123.184 122.820 0.189 0.000 1.865 97 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 97 A C 2.360 180.080 177.584 0.226 0.000 1.191 97 A CA 2.318 54.467 52.037 0.186 0.000 0.623 97 A CB -1.094 17.988 19.000 0.137 0.000 0.826 97 A HN 0.144 nan 8.150 nan 0.000 0.444 98 V N 0.044 120.105 119.914 0.245 0.000 2.295 98 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 98 V C 3.026 179.331 176.094 0.352 0.000 1.049 98 V CA 2.575 65.084 62.300 0.348 0.000 1.024 98 V CB -1.180 30.828 31.823 0.308 0.000 0.648 98 V HN 0.842 nan 8.190 nan 0.000 0.447 99 T N -1.681 113.045 114.554 0.287 0.000 2.867 99 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 99 T C 1.572 176.422 174.700 0.249 0.000 1.057 99 T CA 1.676 63.945 62.100 0.281 0.000 1.136 99 T CB -0.382 68.645 68.868 0.266 0.000 0.874 99 T HN 0.433 nan 8.240 nan 0.000 0.466 100 D N 0.518 121.054 120.400 0.226 0.000 2.178 100 D HA -0.015 4.625 4.640 -0.000 0.000 0.202 100 D C 2.154 178.513 176.300 0.099 0.000 0.974 100 D CA 0.733 54.820 54.000 0.145 0.000 0.841 100 D CB -0.421 40.456 40.800 0.127 0.000 0.953 100 D HN 0.352 nan 8.370 nan 0.000 0.478 101 V N 0.396 120.387 119.914 0.129 0.000 2.591 101 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 101 V C 2.289 178.446 176.094 0.105 0.000 1.053 101 V CA 1.321 63.633 62.300 0.019 0.000 1.068 101 V CB -0.077 31.747 31.823 0.003 0.000 0.689 101 V HN -0.010 nan 8.190 nan 0.000 0.462 102 R N 0.058 120.795 120.500 0.395 0.000 2.091 102 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 102 R C 2.130 178.670 176.300 0.399 0.000 1.136 102 R CA 2.198 58.672 56.100 0.624 0.000 0.959 102 R CB -0.129 30.519 30.300 0.580 0.000 0.856 102 R HN 0.636 nan 8.270 nan 0.000 0.437 103 E N -0.673 119.656 120.200 0.214 0.000 2.452 103 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 103 E C -0.160 176.458 176.600 0.030 0.000 1.022 103 E CA 0.194 56.678 56.400 0.139 0.000 0.890 103 E CB 0.503 30.269 29.700 0.109 0.000 0.918 103 E HN 0.263 nan 8.360 nan 0.000 0.496 104 T N 1.315 115.840 114.554 -0.049 0.000 2.946 104 T HA 0.007 4.357 4.350 -0.000 0.000 0.311 104 T C 1.434 176.041 174.700 -0.155 0.000 1.063 104 T CA -0.024 61.999 62.100 -0.128 0.000 1.139 104 T CB 0.928 69.659 68.868 -0.228 0.000 0.994 104 T HN 0.056 nan 8.240 nan 0.000 0.547 105 L N 1.179 122.319 121.223 -0.138 0.000 2.349 105 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 105 L C 2.872 179.601 176.870 -0.236 0.000 1.130 105 L CA 1.245 55.994 54.840 -0.151 0.000 0.791 105 L CB -0.530 41.465 42.059 -0.107 0.000 0.918 105 L HN 0.657 nan 8.230 nan 0.000 0.444 106 R N -0.299 120.015 120.500 -0.311 0.000 2.115 106 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 106 R C 2.173 178.209 176.300 -0.440 0.000 1.100 106 R CA 1.779 57.644 56.100 -0.393 0.000 0.980 106 R CB -0.507 29.492 30.300 -0.501 0.000 0.875 106 R HN 0.480 nan 8.270 nan 0.000 0.445 107 T N -2.041 112.186 114.554 -0.546 0.000 3.113 107 T HA 0.221 4.571 4.350 -0.000 0.000 0.256 107 T C 1.217 175.594 174.700 -0.539 0.000 1.131 107 T CA 0.253 61.879 62.100 -0.790 0.000 1.074 107 T CB 0.152 68.077 68.868 -1.572 0.000 0.944 107 T HN 0.449 nan 8.240 nan 0.000 0.516 108 G N 1.625 110.192 108.800 -0.388 0.000 2.569 108 G HA2 0.131 4.091 3.960 -0.000 0.000 0.259 108 G HA3 0.131 4.091 3.960 -0.000 0.000 0.259 108 G C 0.028 174.653 174.900 -0.459 0.000 1.263 108 G CA -0.143 44.772 45.100 -0.308 0.000 0.928 108 G HN 1.491 nan 8.290 nan 0.000 0.572 109 A N 0.405 122.988 122.820 -0.396 0.000 3.082 109 A HA 0.740 5.060 4.320 -0.000 0.000 0.328 109 A C -2.292 175.135 177.584 -0.262 0.000 1.089 109 A CA -0.494 51.209 52.037 -0.556 0.000 0.802 109 A CB 1.087 19.979 19.000 -0.181 0.000 1.138 109 A HN 0.553 nan 8.150 nan 0.000 0.474 110 P HA 0.047 nan 4.420 nan 0.000 0.264 110 P C 0.605 177.987 177.300 0.137 0.000 1.193 110 P CA 0.099 63.235 63.100 0.060 0.000 0.763 110 P CB 0.871 32.709 31.700 0.231 0.000 0.810 111 K N 1.962 122.429 120.400 0.112 0.000 2.228 111 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 111 K C 0.769 177.454 176.600 0.142 0.000 1.051 111 K CA 1.299 57.657 56.287 0.118 0.000 0.960 111 K CB -0.500 32.046 32.500 0.078 0.000 0.743 111 K HN 0.674 nan 8.250 nan 0.000 0.458 112 N N -2.973 115.819 118.700 0.153 0.000 3.106 112 N HA 0.243 4.983 4.740 -0.000 0.000 0.253 112 N C -0.040 175.571 175.510 0.167 0.000 1.506 112 N CA -0.060 53.084 53.050 0.157 0.000 0.876 112 N CB 0.322 38.873 38.487 0.105 0.000 1.452 112 N HN -0.188 nan 8.380 nan 0.000 0.542 113 A N -0.908 121.996 122.820 0.140 0.000 2.285 113 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 113 A C 0.606 178.235 177.584 0.075 0.000 1.188 113 A CA 1.483 53.579 52.037 0.099 0.000 0.707 113 A CB -0.815 18.216 19.000 0.051 0.000 0.771 113 A HN 0.706 nan 8.150 nan 0.000 0.488 114 E N -1.304 118.943 120.200 0.077 0.000 2.641 114 E HA 0.096 4.446 4.350 -0.000 0.000 0.224 114 E C -0.308 176.327 176.600 0.059 0.000 0.951 114 E CA -0.296 56.136 56.400 0.054 0.000 1.102 114 E CB 0.392 30.117 29.700 0.043 0.000 1.091 114 E HN 0.500 nan 8.360 nan 0.000 0.507 115 D N 0.297 120.747 120.400 0.084 0.000 2.506 115 D HA 0.490 5.130 4.640 -0.000 0.000 0.272 115 D C 0.336 176.692 176.300 0.092 0.000 1.214 115 D CA 0.735 54.781 54.000 0.076 0.000 1.067 115 D CB 1.001 41.850 40.800 0.082 0.000 1.117 115 D HN 0.100 nan 8.370 nan 0.000 0.578 116 G N 0.084 108.920 108.800 0.060 0.000 2.719 116 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 116 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 116 G C -1.852 173.060 174.900 0.020 0.000 1.201 116 G CA -0.255 44.875 45.100 0.050 0.000 0.768 116 G HN 0.421 nan 8.290 nan 0.000 0.629 117 P HA 0.025 nan 4.420 nan 0.000 0.223 117 P C 0.852 178.132 177.300 -0.032 0.000 1.151 117 P CA 0.970 64.041 63.100 -0.048 0.000 0.787 117 P CB 0.312 31.949 31.700 -0.106 0.000 0.788 118 L N 0.752 121.955 121.223 -0.034 0.000 2.333 118 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 118 L C -2.336 174.563 176.870 0.049 0.000 1.010 118 L CA -2.732 52.094 54.840 -0.023 0.000 0.818 118 L CB 2.297 44.256 42.059 -0.167 0.000 1.306 118 L HN -0.226 nan 8.230 nan 0.000 0.430 119 P HA 0.156 nan 4.420 nan 0.000 0.278 119 P C 0.327 177.634 177.300 0.012 0.000 1.266 119 P CA -0.605 62.460 63.100 -0.060 0.000 0.807 119 P CB 0.968 32.512 31.700 -0.259 0.000 1.094 120 M N 0.500 120.097 119.600 -0.004 0.000 2.267 120 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 120 M C 2.028 178.383 176.300 0.092 0.000 1.063 120 M CA 1.742 57.079 55.300 0.062 0.000 1.090 120 M CB -1.944 30.532 32.600 -0.207 0.000 1.392 120 M HN 0.464 nan 8.290 nan 0.000 0.422 121 A N -0.858 121.957 122.820 -0.008 0.000 2.076 121 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 121 A C 2.364 180.060 177.584 0.186 0.000 1.160 121 A CA 1.569 53.670 52.037 0.107 0.000 0.653 121 A CB -1.175 17.552 19.000 -0.454 0.000 0.801 121 A HN 0.602 nan 8.150 nan 0.000 0.455 122 C N -2.702 116.670 119.300 0.118 0.000 2.422 122 C HA -0.114 4.346 4.460 -0.000 0.000 0.286 122 C C 2.051 177.089 174.990 0.079 0.000 1.412 122 C CA 0.158 59.211 59.018 0.058 0.000 1.786 122 C CB -2.012 25.599 27.740 -0.214 0.000 1.835 122 C HN 0.857 nan 8.230 nan 0.000 0.533 123 W N 0.551 122.059 121.300 0.347 0.000 2.770 123 W HA -0.027 4.633 4.660 -0.000 0.000 0.256 123 W C 2.524 179.186 176.519 0.238 0.000 1.291 123 W CA 0.345 57.874 57.345 0.307 0.000 1.396 123 W CB -0.493 29.127 29.460 0.267 0.000 1.114 123 W HN 0.116 nan 8.180 nan 0.000 0.637 124 S N -0.311 115.665 115.700 0.460 0.000 2.374 124 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 124 S C 1.150 175.894 174.600 0.240 0.000 1.037 124 S CA 1.224 59.642 58.200 0.363 0.000 1.024 124 S CB -0.589 62.812 63.200 0.335 0.000 0.861 124 S HN 0.273 nan 8.310 nan 0.000 0.456 125 C N 1.476 120.881 119.300 0.175 0.000 2.548 125 C HA 0.420 4.880 4.460 -0.000 0.000 0.297 125 C C 1.352 176.382 174.990 0.067 0.000 1.422 125 C CA -0.747 58.322 59.018 0.085 0.000 1.785 125 C CB -0.794 26.950 27.740 0.007 0.000 2.593 125 C HN 0.375 nan 8.230 nan 0.000 0.545 126 K N 0.246 120.735 120.400 0.150 0.000 2.502 126 K HA 0.225 4.545 4.320 -0.000 0.000 0.211 126 K C 0.310 177.013 176.600 0.171 0.000 1.259 126 K CA 0.428 56.822 56.287 0.178 0.000 0.983 126 K CB 0.906 33.590 32.500 0.307 0.000 1.054 126 K HN 0.331 nan 8.250 nan 0.000 0.572 127 S N 0.751 116.534 115.700 0.139 0.000 2.543 127 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 127 S C -2.617 171.997 174.600 0.024 0.000 1.149 127 S CA -0.950 57.309 58.200 0.099 0.000 0.866 127 S CB 1.878 65.144 63.200 0.110 0.000 1.111 127 S HN -0.182 nan 8.310 nan 0.000 0.457 128 P HA 0.074 nan 4.420 nan 0.000 0.233 128 P C 0.557 177.811 177.300 -0.077 0.000 1.167 128 P CA 0.577 63.654 63.100 -0.038 0.000 0.770 128 P CB 0.048 31.739 31.700 -0.015 0.000 0.837 129 D N 0.083 120.438 120.400 -0.075 0.000 2.218 129 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 129 D C 2.011 178.205 176.300 -0.176 0.000 0.976 129 D CA 0.830 54.755 54.000 -0.126 0.000 0.853 129 D CB -0.246 40.460 40.800 -0.157 0.000 0.939 129 D HN 0.024 nan 8.370 nan 0.000 0.481 130 V N 1.637 121.445 119.914 -0.176 0.000 2.332 130 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 130 V C 2.592 178.436 176.094 -0.416 0.000 1.055 130 V CA 1.912 64.009 62.300 -0.339 0.000 1.038 130 V CB -0.679 30.998 31.823 -0.243 0.000 0.651 130 V HN 0.184 nan 8.190 nan 0.000 0.450 131 A N -0.583 122.076 122.820 -0.270 0.000 1.873 131 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 131 A C 2.403 179.858 177.584 -0.215 0.000 1.186 131 A CA 1.646 53.533 52.037 -0.250 0.000 0.616 131 A CB -0.572 18.311 19.000 -0.195 0.000 0.823 131 A HN 0.404 nan 8.150 nan 0.000 0.442 132 R N -1.005 119.391 120.500 -0.173 0.000 2.136 132 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 132 R C 1.990 178.198 176.300 -0.153 0.000 1.131 132 R CA 2.027 58.041 56.100 -0.142 0.000 0.937 132 R CB -0.687 29.540 30.300 -0.123 0.000 0.863 132 R HN 0.429 nan 8.270 nan 0.000 0.435 133 L N 0.770 121.883 121.223 -0.182 0.000 2.083 133 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 133 L C 2.286 179.063 176.870 -0.156 0.000 1.083 133 L CA 1.446 56.202 54.840 -0.140 0.000 0.752 133 L CB -0.551 41.463 42.059 -0.074 0.000 0.899 133 L HN 0.255 nan 8.230 nan 0.000 0.433 134 I N -0.739 119.660 120.570 -0.286 0.000 2.226 134 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 134 I C 2.565 178.594 176.117 -0.146 0.000 1.100 134 I CA 1.423 62.575 61.300 -0.247 0.000 1.374 134 I CB -0.242 37.554 38.000 -0.341 0.000 1.057 134 I HN 0.462 nan 8.210 nan 0.000 0.413 135 Q N 1.471 121.183 119.800 -0.145 0.000 2.123 135 Q HA -0.241 4.099 4.340 -0.000 0.000 0.199 135 Q C 2.149 178.101 176.000 -0.080 0.000 0.966 135 Q CA 1.495 57.235 55.803 -0.105 0.000 0.845 135 Q CB -0.283 28.392 28.738 -0.104 0.000 0.907 135 Q HN 0.376 nan 8.270 nan 0.000 0.439 136 K N 0.202 120.553 120.400 -0.081 0.000 2.007 136 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 136 K C 0.638 177.209 176.600 -0.048 0.000 1.047 136 K CA 1.705 57.954 56.287 -0.063 0.000 0.937 136 K CB 0.206 32.666 32.500 -0.067 0.000 0.718 136 K HN 0.259 nan 8.250 nan 0.000 0.438 137 D N -0.305 120.072 120.400 -0.040 0.000 2.398 137 D HA 0.163 4.803 4.640 -0.000 0.000 0.210 137 D C 0.352 176.647 176.300 -0.008 0.000 1.094 137 D CA 0.713 54.702 54.000 -0.020 0.000 0.839 137 D CB 0.793 41.591 40.800 -0.004 0.000 0.963 137 D HN 0.465 nan 8.370 nan 0.000 0.506 138 G N 1.594 110.382 108.800 -0.020 0.000 2.819 138 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.682 138 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.682 138 G C 0.607 175.520 174.900 0.022 0.000 1.481 138 G CA -0.071 45.024 45.100 -0.008 0.000 0.904 138 G HN 0.139 nan 8.290 nan 0.000 0.563 139 E N -0.389 119.834 120.200 0.037 0.000 2.023 139 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 139 E C 2.012 178.720 176.600 0.181 0.000 1.003 139 E CA 1.564 58.017 56.400 0.089 0.000 0.809 139 E CB -0.074 29.720 29.700 0.156 0.000 0.755 139 E HN 0.584 nan 8.360 nan 0.000 0.449 140 D N -0.552 119.958 120.400 0.183 0.000 2.123 140 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 140 D C 1.873 178.265 176.300 0.155 0.000 0.992 140 D CA 1.350 55.468 54.000 0.197 0.000 0.833 140 D CB -0.527 40.344 40.800 0.118 0.000 0.954 140 D HN 0.351 nan 8.370 nan 0.000 0.455 141 G N -0.106 108.749 108.800 0.091 0.000 2.432 141 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 141 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 141 G C 1.550 176.494 174.900 0.073 0.000 1.135 141 G CA 0.639 45.777 45.100 0.062 0.000 0.767 141 G HN 0.367 nan 8.290 nan 0.000 0.550 142 Y N 0.262 120.520 120.300 -0.069 0.000 2.200 142 Y HA 0.016 4.566 4.550 -0.000 0.000 0.290 142 Y C 2.136 177.961 175.900 -0.125 0.000 1.137 142 Y CA 1.293 59.292 58.100 -0.169 0.000 1.163 142 Y CB -0.115 38.139 38.460 -0.343 0.000 0.988 142 Y HN 0.119 nan 8.280 nan 0.000 0.518 143 F N -0.214 119.593 119.950 -0.239 0.000 2.558 143 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 143 F C 0.929 176.594 175.800 -0.224 0.000 1.119 143 F CA 0.703 58.496 58.000 -0.346 0.000 1.451 143 F CB -1.104 37.808 39.000 -0.146 0.000 1.091 143 F HN 0.095 nan 8.300 nan 0.000 0.563 144 H N 0.271 119.334 119.070 -0.012 0.000 2.929 144 H HA 0.436 4.992 4.556 -0.000 0.000 0.317 144 H C 0.610 175.911 175.328 -0.046 0.000 1.031 144 H CA 0.621 56.660 56.048 -0.016 0.000 1.466 144 H CB -0.135 29.622 29.762 -0.008 0.000 1.482 144 H HN 0.363 nan 8.280 nan 0.000 0.561 145 G N 3.594 112.049 108.800 -0.574 0.000 2.498 145 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.651 145 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.651 145 G C -1.216 173.592 174.900 -0.153 0.000 1.284 145 G CA -0.808 44.081 45.100 -0.351 0.000 0.950 145 G HN 0.626 nan 8.290 nan 0.000 0.511 146 K N -0.692 119.674 120.400 -0.058 0.000 2.118 146 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 146 K C 1.028 177.713 176.600 0.141 0.000 1.000 146 K CA -0.321 55.994 56.287 0.047 0.000 0.929 146 K CB 1.201 33.747 32.500 0.078 0.000 1.021 146 K HN 0.676 nan 8.250 nan 0.000 0.463 147 W N 3.173 124.476 121.300 0.005 0.000 2.290 147 W HA -0.350 4.310 4.660 -0.000 0.000 0.311 147 W C 1.639 178.333 176.519 0.293 0.000 1.238 147 W CA 2.955 60.345 57.345 0.076 0.000 1.255 147 W CB -0.243 29.140 29.460 -0.128 0.000 1.145 147 W HN 0.743 nan 8.180 nan 0.000 0.506 148 A N 0.431 123.367 122.820 0.194 0.000 1.978 148 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 148 A C 2.084 179.608 177.584 -0.101 0.000 1.170 148 A CA 1.876 53.968 52.037 0.091 0.000 0.636 148 A CB -1.016 18.162 19.000 0.296 0.000 0.810 148 A HN 0.500 nan 8.150 nan 0.000 0.448 149 R N -0.437 120.027 120.500 -0.061 0.000 2.152 149 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 149 R C 1.903 178.017 176.300 -0.310 0.000 1.117 149 R CA 1.495 57.517 56.100 -0.129 0.000 0.981 149 R CB -0.499 29.761 30.300 -0.066 0.000 0.870 149 R HN 0.424 nan 8.270 nan 0.000 0.451 150 G N -1.016 107.564 108.800 -0.366 0.000 2.777 150 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.211 150 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.211 150 G C 1.312 175.533 174.900 -1.132 0.000 1.149 150 G CA 0.287 44.984 45.100 -0.672 0.000 0.785 150 G HN 0.443 nan 8.290 nan 0.000 0.536 151 G N 2.009 109.964 108.800 -1.407 0.000 2.505 151 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 151 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 151 G C 0.184 174.131 174.900 -1.588 0.000 1.145 151 G CA 1.325 44.970 45.100 -2.425 0.000 0.761 151 G HN 0.503 nan 8.290 nan 0.000 0.571 152 P HA 0.234 nan 4.420 nan 0.000 0.261 152 P C 0.576 177.626 177.300 -0.417 0.000 1.352 152 P CA 0.424 63.194 63.100 -0.550 0.000 0.891 152 P CB 0.931 32.419 31.700 -0.353 0.000 1.383 153 E N -0.244 119.627 120.200 -0.548 0.000 2.399 153 E HA 0.224 4.574 4.350 -0.000 0.000 0.205 153 E C 0.675 177.005 176.600 -0.449 0.000 0.906 153 E CA 0.253 56.399 56.400 -0.423 0.000 0.998 153 E CB 0.714 30.174 29.700 -0.400 0.000 1.002 153 E HN 0.344 nan 8.360 nan 0.000 0.501 154 I N 2.160 122.315 120.570 -0.693 0.000 2.460 154 I HA 0.054 4.224 4.170 -0.000 0.000 0.277 154 I C 0.729 176.574 176.117 -0.454 0.000 1.057 154 I CA -0.250 60.649 61.300 -0.669 0.000 1.179 154 I CB 1.200 38.492 38.000 -1.180 0.000 1.329 154 I HN -0.185 nan 8.210 nan 0.000 0.478 155 V N 0.460 120.254 119.914 -0.200 0.000 3.359 155 V HA 0.357 4.477 4.120 -0.000 0.000 0.270 155 V C 0.609 176.718 176.094 0.025 0.000 1.583 155 V CA -0.205 62.057 62.300 -0.063 0.000 1.019 155 V CB -0.104 31.680 31.823 -0.064 0.000 0.831 155 V HN 0.473 nan 8.190 nan 0.000 0.426 156 N N 3.043 121.756 118.700 0.022 0.000 2.518 156 N HA 0.333 5.073 4.740 -0.000 0.000 0.283 156 N C -0.656 174.937 175.510 0.138 0.000 1.119 156 N CA -0.176 52.925 53.050 0.085 0.000 0.983 156 N CB 0.810 39.338 38.487 0.068 0.000 1.139 156 N HN 0.349 nan 8.380 nan 0.000 0.465 157 N N 1.115 119.937 118.700 0.203 0.000 2.479 157 N HA -0.005 4.735 4.740 -0.000 0.000 0.257 157 N C 0.196 175.886 175.510 0.300 0.000 1.232 157 N CA -0.429 52.757 53.050 0.227 0.000 0.920 157 N CB 0.335 38.936 38.487 0.190 0.000 1.105 157 N HN 0.421 nan 8.380 nan 0.000 0.444 158 L N 1.300 122.655 121.223 0.220 0.000 2.706 158 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 158 L C 0.725 177.852 176.870 0.428 0.000 1.219 158 L CA 0.781 55.736 54.840 0.191 0.000 0.935 158 L CB -1.115 40.967 42.059 0.039 0.000 1.204 158 L HN 0.720 nan 8.230 nan 0.000 0.491 159 G N 3.398 112.360 108.800 0.271 0.000 2.650 159 G HA2 0.282 4.242 3.960 -0.000 0.000 0.310 159 G HA3 0.282 4.242 3.960 -0.000 0.000 0.310 159 G C 0.628 175.493 174.900 -0.059 0.000 1.270 159 G CA 0.051 45.246 45.100 0.158 0.000 0.810 159 G HN 0.748 nan 8.290 nan 0.000 0.493 160 C N 0.723 119.875 119.300 -0.246 0.000 2.398 160 C HA 0.123 4.583 4.460 -0.000 0.000 0.276 160 C C 3.306 178.175 174.990 -0.202 0.000 1.222 160 C CA 1.808 60.688 59.018 -0.230 0.000 1.746 160 C CB -1.436 26.019 27.740 -0.476 0.000 2.039 160 C HN 0.861 nan 8.230 nan 0.000 0.470 161 A N 0.343 123.052 122.820 -0.185 0.000 2.209 161 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 161 A C 1.709 179.194 177.584 -0.164 0.000 1.158 161 A CA 1.235 53.160 52.037 -0.188 0.000 0.742 161 A CB -0.451 18.476 19.000 -0.123 0.000 0.790 161 A HN 0.596 nan 8.150 nan 0.000 0.472 162 D N -0.579 119.746 120.400 -0.125 0.000 2.144 162 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 162 D C 1.495 177.689 176.300 -0.177 0.000 0.978 162 D CA 1.572 55.495 54.000 -0.128 0.000 0.833 162 D CB -0.007 40.749 40.800 -0.074 0.000 0.961 162 D HN 0.505 nan 8.370 nan 0.000 0.470 163 C N -0.778 118.402 119.300 -0.200 0.000 3.270 163 C HA 0.179 4.639 4.460 -0.000 0.000 0.369 163 C C 0.702 175.428 174.990 -0.439 0.000 1.326 163 C CA -0.419 58.416 59.018 -0.304 0.000 1.846 163 C CB 0.101 27.656 27.740 -0.309 0.000 2.534 163 C HN 0.247 nan 8.230 nan 0.000 0.649 164 H N 1.573 120.482 119.070 -0.270 0.000 2.469 164 H HA 0.231 4.787 4.556 -0.000 0.000 0.342 164 H C -0.563 174.475 175.328 -0.484 0.000 1.115 164 H CA -0.125 55.679 56.048 -0.407 0.000 1.204 164 H CB 0.871 30.216 29.762 -0.696 0.000 1.492 164 H HN 0.055 nan 8.280 nan 0.000 0.499 165 N N 2.202 120.743 118.700 -0.265 0.000 2.819 165 N HA -0.066 4.674 4.740 -0.000 0.000 0.284 165 N C 1.041 176.300 175.510 -0.418 0.000 1.196 165 N CA 0.038 52.930 53.050 -0.263 0.000 1.114 165 N CB 0.133 38.541 38.487 -0.131 0.000 1.437 165 N HN 0.670 nan 8.380 nan 0.000 0.518 166 T N -0.953 113.247 114.554 -0.590 0.000 2.977 166 T HA -0.092 4.258 4.350 -0.000 0.000 0.271 166 T C 1.708 176.322 174.700 -0.144 0.000 1.105 166 T CA 0.934 62.587 62.100 -0.745 0.000 1.116 166 T CB -0.108 68.397 68.868 -0.605 0.000 0.878 166 T HN 0.294 nan 8.240 nan 0.000 0.509 167 A N 1.593 124.360 122.820 -0.089 0.000 1.898 167 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 167 A C 1.716 179.324 177.584 0.040 0.000 1.181 167 A CA 0.941 52.980 52.037 0.004 0.000 0.620 167 A CB -1.039 17.946 19.000 -0.024 0.000 0.819 167 A HN 0.574 nan 8.150 nan 0.000 0.442 168 S N 0.680 116.394 115.700 0.023 0.000 2.593 168 S HA 0.095 4.565 4.470 -0.000 0.000 0.300 168 S C -0.836 173.838 174.600 0.123 0.000 1.267 168 S CA -0.388 57.851 58.200 0.065 0.000 1.065 168 S CB 0.627 63.868 63.200 0.068 0.000 0.807 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 P HA -0.034 nan 4.420 nan 0.000 0.226 169 P C 0.841 178.201 177.300 0.100 0.000 1.153 169 P CA 0.699 63.853 63.100 0.089 0.000 0.777 169 P CB 0.206 31.938 31.700 0.053 0.000 0.794 170 E N -0.806 119.459 120.200 0.108 0.000 2.208 170 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 170 E C 1.656 178.338 176.600 0.136 0.000 0.988 170 E CA 0.585 57.045 56.400 0.099 0.000 0.828 170 E CB -0.950 28.803 29.700 0.089 0.000 0.763 170 E HN 0.205 nan 8.360 nan 0.000 0.478 171 F N 0.023 119.982 119.950 0.016 0.000 2.163 171 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 171 F C 2.012 177.882 175.800 0.117 0.000 1.094 171 F CA 1.143 59.136 58.000 -0.013 0.000 1.290 171 F CB -0.172 38.779 39.000 -0.081 0.000 1.017 171 F HN 0.081 nan 8.300 nan 0.000 0.483 172 A N 0.558 123.481 122.820 0.172 0.000 1.908 172 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 172 A C 2.098 179.675 177.584 -0.013 0.000 1.181 172 A CA 1.968 54.049 52.037 0.073 0.000 0.627 172 A CB -0.724 18.319 19.000 0.072 0.000 0.818 172 A HN 0.470 nan 8.150 nan 0.000 0.445 173 K N -1.637 118.766 120.400 0.005 0.000 2.442 173 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 173 K C 1.093 177.677 176.600 -0.027 0.000 1.042 173 K CA 0.559 56.838 56.287 -0.014 0.000 0.958 173 K CB -0.179 32.325 32.500 0.006 0.000 0.766 173 K HN 0.757 nan 8.250 nan 0.000 0.474 174 G N 1.339 110.104 108.800 -0.058 0.000 2.168 174 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.197 174 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.197 174 G C -0.339 174.500 174.900 -0.101 0.000 0.997 174 G CA -0.486 44.555 45.100 -0.098 0.000 0.658 174 G HN 0.153 nan 8.290 nan 0.000 0.513 175 K N 0.617 120.987 120.400 -0.050 0.000 2.218 175 K HA 0.365 4.685 4.320 -0.000 0.000 0.276 175 K C -1.345 175.304 176.600 0.082 0.000 1.022 175 K CA -1.509 54.790 56.287 0.020 0.000 0.946 175 K CB 1.719 34.249 32.500 0.050 0.000 1.000 175 K HN -0.065 nan 8.250 nan 0.000 0.468 176 P HA -0.210 nan 4.420 nan 0.000 0.214 176 P C -0.622 176.931 177.300 0.422 0.000 1.163 176 P CA 1.116 64.403 63.100 0.311 0.000 0.889 176 P CB 0.209 32.045 31.700 0.227 0.000 0.790 177 E N -1.652 118.690 120.200 0.238 0.000 2.328 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.233 177 E C -0.124 176.565 176.600 0.148 0.000 1.219 177 E CA 0.422 56.926 56.400 0.173 0.000 0.717 177 E CB -2.216 27.581 29.700 0.162 0.000 1.210 177 E HN 0.393 nan 8.360 nan 0.000 0.381 178 L N -0.261 121.045 121.223 0.139 0.000 2.581 178 L HA -0.021 4.319 4.340 -0.000 0.000 0.299 178 L C 1.127 178.046 176.870 0.082 0.000 1.261 178 L CA 1.316 56.187 54.840 0.051 0.000 0.866 178 L CB 0.135 42.266 42.059 0.121 0.000 1.113 178 L HN 0.154 nan 8.230 nan 0.000 0.514 179 T N 2.849 117.326 114.554 -0.127 0.000 2.853 179 T HA 0.435 4.785 4.350 -0.000 0.000 0.311 179 T C -0.870 173.453 174.700 -0.628 0.000 1.307 179 T CA -0.714 61.179 62.100 -0.345 0.000 1.019 179 T CB 0.945 69.674 68.868 -0.231 0.000 1.264 179 T HN 0.341 nan 8.240 nan 0.000 0.497 180 L N 3.867 124.529 121.223 -0.935 0.000 2.283 180 L HA 0.329 4.669 4.340 -0.000 0.000 0.287 180 L C 1.555 178.154 176.870 -0.451 0.000 1.073 180 L CA -0.433 53.998 54.840 -0.681 0.000 0.822 180 L CB 1.310 42.921 42.059 -0.747 0.000 1.186 180 L HN 0.870 nan 8.230 nan 0.000 0.436 181 S N 2.154 117.632 115.700 -0.370 0.000 2.558 181 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 181 S C 0.744 175.134 174.600 -0.350 0.000 0.975 181 S CA -0.318 57.695 58.200 -0.311 0.000 0.912 181 S CB 0.126 63.171 63.200 -0.259 0.000 0.776 181 S HN 0.505 nan 8.310 nan 0.000 0.526 182 R N 2.259 122.488 120.500 -0.452 0.000 2.239 182 R HA 0.338 4.678 4.340 -0.000 0.000 0.332 182 R C -2.230 173.644 176.300 -0.711 0.000 0.988 182 R CA -2.259 53.424 56.100 -0.695 0.000 0.859 182 R CB 0.782 30.448 30.300 -1.057 0.000 1.148 182 R HN 0.187 nan 8.270 nan 0.000 0.482 183 P HA -0.185 nan 4.420 nan 0.000 0.218 183 P C 0.942 178.057 177.300 -0.308 0.000 1.148 183 P CA 1.392 64.305 63.100 -0.311 0.000 0.822 183 P CB 0.002 31.610 31.700 -0.154 0.000 0.784 184 Y N -0.521 119.679 120.300 -0.166 0.000 2.352 184 Y HA 0.245 4.795 4.550 -0.000 0.000 0.292 184 Y C 2.474 178.020 175.900 -0.589 0.000 1.136 184 Y CA 0.519 58.443 58.100 -0.293 0.000 1.227 184 Y CB -1.895 36.441 38.460 -0.207 0.000 0.991 184 Y HN -0.103 nan 8.280 nan 0.000 0.545 185 A N 1.469 123.823 122.820 -0.777 0.000 1.897 185 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 185 A C 2.507 179.879 177.584 -0.353 0.000 1.181 185 A CA 1.506 53.189 52.037 -0.589 0.000 0.620 185 A CB -1.304 17.499 19.000 -0.328 0.000 0.821 185 A HN 0.573 nan 8.150 nan 0.000 0.443 186 A N 0.047 122.678 122.820 -0.315 0.000 1.892 186 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 186 A C 2.242 179.763 177.584 -0.105 0.000 1.188 186 A CA 1.794 53.727 52.037 -0.173 0.000 0.631 186 A CB -0.529 18.366 19.000 -0.176 0.000 0.822 186 A HN 0.539 nan 8.150 nan 0.000 0.447 187 R N -0.778 119.635 120.500 -0.144 0.000 2.083 187 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 187 R C 2.507 178.764 176.300 -0.072 0.000 1.137 187 R CA 1.406 57.451 56.100 -0.091 0.000 0.951 187 R CB -0.490 29.748 30.300 -0.103 0.000 0.851 187 R HN 0.535 nan 8.270 nan 0.000 0.434 188 A N 0.622 123.328 122.820 -0.190 0.000 1.933 188 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 188 A C 2.075 179.798 177.584 0.233 0.000 1.175 188 A CA 1.290 53.270 52.037 -0.093 0.000 0.628 188 A CB -0.285 18.392 19.000 -0.539 0.000 0.814 188 A HN 0.134 nan 8.150 nan 0.000 0.444 189 M N -0.234 119.474 119.600 0.180 0.000 2.159 189 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 189 M C 1.856 178.280 176.300 0.208 0.000 1.063 189 M CA 1.340 56.802 55.300 0.270 0.000 1.110 189 M CB -1.520 31.208 32.600 0.214 0.000 1.374 189 M HN 0.543 nan 8.290 nan 0.000 0.411 190 E N 0.536 120.816 120.200 0.134 0.000 2.031 190 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 190 E C 2.071 178.747 176.600 0.126 0.000 0.994 190 E CA 1.388 57.853 56.400 0.110 0.000 0.800 190 E CB -0.257 29.484 29.700 0.068 0.000 0.752 190 E HN 0.512 nan 8.360 nan 0.000 0.447 191 A N 0.820 123.722 122.820 0.136 0.000 2.042 191 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 191 A C 1.966 179.659 177.584 0.182 0.000 1.167 191 A CA 1.264 53.392 52.037 0.152 0.000 0.649 191 A CB -0.280 18.821 19.000 0.170 0.000 0.809 191 A HN 0.176 nan 8.150 nan 0.000 0.457 192 I N -1.575 119.132 120.570 0.228 0.000 3.928 192 I HA 0.278 4.448 4.170 -0.000 0.000 0.335 192 I C 1.497 177.696 176.117 0.136 0.000 1.325 192 I CA 0.641 62.059 61.300 0.197 0.000 1.107 192 I CB -0.061 38.101 38.000 0.270 0.000 1.014 192 I HN 0.472 nan 8.210 nan 0.000 0.400 193 G N 1.044 109.918 108.800 0.124 0.000 2.143 193 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 193 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 193 G C 0.578 175.537 174.900 0.099 0.000 0.981 193 G CA -0.007 45.149 45.100 0.093 0.000 0.665 193 G HN 0.416 nan 8.290 nan 0.000 0.528 194 K N 0.809 121.288 120.400 0.131 0.000 2.877 194 K HA 0.322 4.642 4.320 -0.000 0.000 0.176 194 K C -2.865 173.816 176.600 0.134 0.000 1.075 194 K CA -1.816 54.550 56.287 0.131 0.000 0.939 194 K CB 1.874 34.478 32.500 0.173 0.000 1.237 194 K HN 0.108 nan 8.250 nan 0.000 0.607 195 P HA -0.108 nan 4.420 nan 0.000 0.260 195 P C 0.381 177.758 177.300 0.127 0.000 1.172 195 P CA 0.056 63.223 63.100 0.112 0.000 0.760 195 P CB 0.268 32.014 31.700 0.076 0.000 0.773 196 F N 4.919 124.881 119.950 0.021 0.000 2.065 196 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 196 F C 2.054 177.859 175.800 0.008 0.000 1.112 196 F CA 2.011 60.019 58.000 0.012 0.000 1.212 196 F CB -0.198 38.791 39.000 -0.019 0.000 0.975 196 F HN 0.379 nan 8.300 nan 0.000 0.476 197 E N 0.673 120.950 120.200 0.128 0.000 2.409 197 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 197 E C 1.449 178.016 176.600 -0.056 0.000 1.024 197 E CA 1.135 57.552 56.400 0.029 0.000 0.861 197 E CB -0.600 29.164 29.700 0.107 0.000 0.788 197 E HN 0.516 nan 8.360 nan 0.000 0.521 198 K N 0.401 120.773 120.400 -0.046 0.000 2.354 198 K HA 0.291 4.611 4.320 -0.000 0.000 0.194 198 K C 0.895 177.453 176.600 -0.070 0.000 1.038 198 K CA 0.338 56.599 56.287 -0.043 0.000 1.052 198 K CB 0.676 33.174 32.500 -0.003 0.000 0.861 198 K HN 0.106 nan 8.250 nan 0.000 0.535 199 A N 1.564 124.310 122.820 -0.123 0.000 2.406 199 A HA 0.416 4.736 4.320 -0.000 0.000 0.243 199 A C 0.664 178.166 177.584 -0.136 0.000 1.082 199 A CA 0.055 52.027 52.037 -0.108 0.000 0.786 199 A CB 0.069 18.992 19.000 -0.129 0.000 1.029 199 A HN 0.265 nan 8.150 nan 0.000 0.495 200 G N -0.833 107.933 108.800 -0.056 0.000 2.599 200 G HA2 0.335 4.295 3.960 -0.000 0.000 0.264 200 G HA3 0.335 4.295 3.960 -0.000 0.000 0.264 200 G C 0.938 175.767 174.900 -0.117 0.000 1.200 200 G CA 0.086 45.160 45.100 -0.044 0.000 0.896 200 G HN 0.970 nan 8.290 nan 0.000 0.536 201 R N -0.332 120.060 120.500 -0.181 0.000 2.119 201 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 201 R C 1.916 177.966 176.300 -0.416 0.000 1.146 201 R CA 1.967 57.837 56.100 -0.382 0.000 0.962 201 R CB -0.337 29.593 30.300 -0.616 0.000 0.863 201 R HN 0.533 nan 8.270 nan 0.000 0.442 202 F N 0.724 120.677 119.950 0.005 0.000 2.270 202 F HA -0.020 4.507 4.527 -0.000 0.000 0.295 202 F C 2.132 177.977 175.800 0.076 0.000 1.087 202 F CA 0.845 58.869 58.000 0.040 0.000 1.365 202 F CB -0.245 38.784 39.000 0.047 0.000 1.056 202 F HN 0.016 nan 8.300 nan 0.000 0.506 203 D N 0.094 120.620 120.400 0.210 0.000 2.178 203 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 203 D C 2.107 178.486 176.300 0.132 0.000 0.980 203 D CA 1.106 55.226 54.000 0.201 0.000 0.842 203 D CB -0.377 40.515 40.800 0.153 0.000 0.948 203 D HN 0.386 nan 8.370 nan 0.000 0.472 204 Q N 0.077 119.863 119.800 -0.025 0.000 2.167 204 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 204 Q C 2.201 178.267 176.000 0.111 0.000 0.970 204 Q CA 0.787 56.554 55.803 -0.060 0.000 0.855 204 Q CB -0.050 28.471 28.738 -0.362 0.000 0.911 204 Q HN 0.458 nan 8.270 nan 0.000 0.438 205 Q N -0.033 119.792 119.800 0.041 0.000 2.061 205 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 205 Q C 2.170 178.191 176.000 0.034 0.000 0.984 205 Q CA 1.595 57.416 55.803 0.031 0.000 0.846 205 Q CB -0.059 28.696 28.738 0.028 0.000 0.902 205 Q HN 0.208 nan 8.270 nan 0.000 0.421 206 S N 0.359 116.087 115.700 0.046 0.000 2.428 206 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 206 S C 1.860 176.550 174.600 0.151 0.000 1.014 206 S CA 0.779 58.945 58.200 -0.057 0.000 0.957 206 S CB -0.040 62.966 63.200 -0.324 0.000 0.784 206 S HN 0.283 nan 8.310 nan 0.000 0.499 207 M N 1.195 120.933 119.600 0.231 0.000 2.159 207 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 207 M C 2.305 178.654 176.300 0.081 0.000 1.063 207 M CA 1.143 56.546 55.300 0.171 0.000 1.110 207 M CB -0.720 32.071 32.600 0.318 0.000 1.374 207 M HN 0.377 nan 8.290 nan 0.000 0.411 208 V N -2.126 117.839 119.914 0.084 0.000 2.332 208 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 208 V C 2.059 178.153 176.094 -0.000 0.000 1.055 208 V CA 2.014 64.303 62.300 -0.020 0.000 1.038 208 V CB -1.636 30.151 31.823 -0.059 0.000 0.651 208 V HN 0.581 nan 8.190 nan 0.000 0.450 209 C N 1.723 121.041 119.300 0.030 0.000 2.435 209 C HA 0.170 4.630 4.460 -0.000 0.000 0.279 209 C C 2.884 177.963 174.990 0.148 0.000 1.321 209 C CA 0.578 59.646 59.018 0.084 0.000 1.752 209 C CB -1.982 25.746 27.740 -0.019 0.000 1.959 209 C HN 0.715 nan 8.230 nan 0.000 0.500 210 G N -0.144 108.718 108.800 0.104 0.000 2.776 210 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 210 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 210 G C 1.501 176.450 174.900 0.082 0.000 1.145 210 G CA 0.051 45.178 45.100 0.045 0.000 0.791 210 G HN 0.705 nan 8.290 nan 0.000 0.530 211 Q N -0.890 118.955 119.800 0.074 0.000 2.224 211 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 211 Q C 1.992 178.111 176.000 0.199 0.000 0.970 211 Q CA 1.306 57.179 55.803 0.118 0.000 0.865 211 Q CB 0.009 28.728 28.738 -0.033 0.000 0.922 211 Q HN 0.607 nan 8.270 nan 0.000 0.445 212 C N -2.129 117.213 119.300 0.070 0.000 3.276 212 C HA 0.141 4.601 4.460 -0.000 0.000 0.512 212 C C 1.006 175.901 174.990 -0.158 0.000 1.376 212 C CA -0.514 58.477 59.018 -0.045 0.000 2.319 212 C CB -0.144 27.504 27.740 -0.153 0.000 3.330 212 C HN 0.414 nan 8.230 nan 0.000 0.596 213 H N 2.307 121.384 119.070 0.011 0.000 2.983 213 H HA 0.382 4.938 4.556 -0.000 0.000 0.222 213 H C 0.005 175.465 175.328 0.219 0.000 1.828 213 H CA 0.827 56.908 56.048 0.055 0.000 1.309 213 H CB -0.289 29.503 29.762 0.051 0.000 1.644 213 H HN 0.459 nan 8.280 nan 0.000 0.561 214 V N -1.185 118.905 119.914 0.293 0.000 3.159 214 V HA 0.394 4.514 4.120 -0.000 0.000 0.308 214 V C -0.203 176.058 176.094 0.278 0.000 1.190 214 V CA -1.404 61.047 62.300 0.251 0.000 1.037 214 V CB 2.765 34.450 31.823 -0.230 0.000 1.060 214 V HN 0.188 nan 8.190 nan 0.000 0.437 215 E N 2.049 122.401 120.200 0.254 0.000 2.338 215 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 215 E C -0.942 175.756 176.600 0.164 0.000 1.029 215 E CA 0.119 56.624 56.400 0.174 0.000 0.872 215 E CB 0.806 30.673 29.700 0.278 0.000 1.015 215 E HN 1.026 nan 8.360 nan 0.000 0.417 216 Y N 1.999 122.367 120.300 0.112 0.000 2.644 216 Y HA 0.681 5.231 4.550 -0.000 0.000 0.338 216 Y C -1.532 174.530 175.900 0.271 0.000 1.119 216 Y CA -1.482 56.727 58.100 0.183 0.000 1.060 216 Y CB 0.778 39.320 38.460 0.137 0.000 1.294 216 Y HN 0.547 nan 8.280 nan 0.000 0.472 217 Y N -0.725 119.621 120.300 0.076 0.000 2.677 217 Y HA 0.808 5.358 4.550 -0.000 0.000 0.334 217 Y C -2.212 173.801 175.900 0.188 0.000 1.154 217 Y CA -3.041 55.000 58.100 -0.098 0.000 1.070 217 Y CB 0.968 39.268 38.460 -0.267 0.000 1.294 217 Y HN 0.475 nan 8.280 nan 0.000 0.475 218 F N 1.863 121.819 119.950 0.010 0.000 2.405 218 F HA 0.377 4.904 4.527 -0.000 0.000 0.355 218 F C -0.189 175.476 175.800 -0.226 0.000 1.121 218 F CA -1.129 56.801 58.000 -0.117 0.000 1.112 218 F CB 0.959 40.014 39.000 0.091 0.000 1.126 218 F HN 0.539 nan 8.300 nan 0.000 0.481 219 D N 1.834 122.092 120.400 -0.236 0.000 2.256 219 D HA 0.547 5.187 4.640 -0.000 0.000 0.240 219 D C 0.343 176.599 176.300 -0.073 0.000 1.062 219 D CA 0.570 54.445 54.000 -0.208 0.000 0.832 219 D CB 1.380 41.956 40.800 -0.374 0.000 1.135 219 D HN 0.848 nan 8.370 nan 0.000 0.484 220 G N 3.495 112.326 108.800 0.051 0.000 2.760 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 220 G C 0.661 175.582 174.900 0.034 0.000 1.359 220 G CA -0.040 45.083 45.100 0.038 0.000 0.861 220 G HN 0.547 nan 8.290 nan 0.000 0.541 221 K N -0.115 120.303 120.400 0.031 0.000 2.167 221 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 221 K C 2.061 178.661 176.600 -0.001 0.000 1.052 221 K CA 1.236 57.542 56.287 0.031 0.000 0.956 221 K CB -0.111 32.415 32.500 0.042 0.000 0.735 221 K HN 0.336 nan 8.250 nan 0.000 0.451 222 N N 1.274 119.968 118.700 -0.011 0.000 2.550 222 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 222 N C -0.650 174.758 175.510 -0.170 0.000 1.110 222 N CA 0.544 53.570 53.050 -0.040 0.000 0.912 222 N CB 0.023 38.536 38.487 0.043 0.000 0.968 222 N HN 0.058 nan 8.380 nan 0.000 0.448 223 K N -0.635 119.646 120.400 -0.198 0.000 3.419 223 K HA -0.195 4.125 4.320 -0.000 0.000 0.272 223 K C -0.586 175.580 176.600 -0.723 0.000 0.973 223 K CA 0.320 56.407 56.287 -0.333 0.000 0.749 223 K CB -1.541 30.745 32.500 -0.358 0.000 1.403 223 K HN 0.274 nan 8.250 nan 0.000 0.456 224 A N 0.554 122.868 122.820 -0.844 0.000 2.351 224 A HA 0.448 4.768 4.320 -0.000 0.000 0.257 224 A C 0.590 177.585 177.584 -0.983 0.000 1.087 224 A CA -0.573 50.444 52.037 -1.699 0.000 0.798 224 A CB 0.723 19.065 19.000 -1.097 0.000 1.033 224 A HN 0.192 nan 8.150 nan 0.000 0.488 225 V N 1.714 121.036 119.914 -0.987 0.000 2.637 225 V HA 0.311 4.431 4.120 -0.000 0.000 0.296 225 V C 0.413 176.280 176.094 -0.377 0.000 1.046 225 V CA 0.364 62.412 62.300 -0.420 0.000 1.066 225 V CB 0.637 32.082 31.823 -0.631 0.000 0.968 225 V HN 0.902 nan 8.190 nan 0.000 0.483 226 K N 4.782 125.048 120.400 -0.223 0.000 2.513 226 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 226 K C -1.211 175.468 176.600 0.130 0.000 0.939 226 K CA -0.541 55.612 56.287 -0.223 0.000 0.793 226 K CB 1.409 33.644 32.500 -0.442 0.000 1.241 226 K HN 0.506 nan 8.250 nan 0.000 0.431 227 F N 5.054 124.874 119.950 -0.218 0.000 2.438 227 F HA 0.252 4.779 4.527 -0.000 0.000 0.356 227 F C -1.333 174.268 175.800 -0.332 0.000 1.099 227 F CA -2.316 55.424 58.000 -0.434 0.000 1.185 227 F CB 1.101 39.330 39.000 -1.286 0.000 1.115 227 F HN 0.320 nan 8.300 nan 0.000 0.526 228 P HA -0.043 nan 4.420 nan 0.000 0.232 228 P C -0.202 176.949 177.300 -0.249 0.000 1.738 228 P CA 0.158 62.994 63.100 -0.441 0.000 0.948 228 P CB -0.289 31.035 31.700 -0.625 0.000 1.943 229 W N 0.096 121.226 121.300 -0.284 0.000 3.127 229 W HA 0.121 4.781 4.660 -0.000 0.000 0.344 229 W C 1.114 177.546 176.519 -0.145 0.000 1.151 229 W CA -0.315 56.956 57.345 -0.123 0.000 1.765 229 W CB -0.568 28.936 29.460 0.074 0.000 1.085 229 W HN 0.117 nan 8.180 nan 0.000 0.596 230 D N 0.411 120.777 120.400 -0.057 0.000 2.158 230 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 230 D C 0.971 177.311 176.300 0.066 0.000 0.995 230 D CA 1.641 55.663 54.000 0.037 0.000 0.846 230 D CB -0.180 40.676 40.800 0.093 0.000 0.941 230 D HN 0.113 nan 8.370 nan 0.000 0.456 231 D N -0.393 120.031 120.400 0.039 0.000 2.342 231 D HA 0.342 4.982 4.640 -0.000 0.000 0.221 231 D C 1.100 177.423 176.300 0.039 0.000 1.101 231 D CA 0.427 54.465 54.000 0.062 0.000 0.837 231 D CB 0.708 41.563 40.800 0.093 0.000 0.938 231 D HN 0.217 nan 8.370 nan 0.000 0.508 232 G N 0.592 109.411 108.800 0.031 0.000 2.462 232 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.685 232 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.685 232 G C 0.092 174.963 174.900 -0.048 0.000 1.295 232 G CA -0.512 44.583 45.100 -0.008 0.000 0.941 232 G HN 0.077 nan 8.290 nan 0.000 0.554 233 M N 0.127 119.651 119.600 -0.127 0.000 2.346 233 M HA 0.193 4.673 4.480 -0.000 0.000 0.280 233 M C 0.783 177.044 176.300 -0.064 0.000 1.075 233 M CA -0.201 54.979 55.300 -0.199 0.000 0.989 233 M CB 0.320 32.644 32.600 -0.459 0.000 1.447 233 M HN 0.268 nan 8.290 nan 0.000 0.511 234 K N 0.873 121.262 120.400 -0.019 0.000 2.180 234 K HA 0.107 4.427 4.320 -0.000 0.000 0.251 234 K C 1.174 177.832 176.600 0.097 0.000 1.014 234 K CA -0.083 56.215 56.287 0.018 0.000 0.913 234 K CB 1.513 34.021 32.500 0.012 0.000 1.008 234 K HN -0.132 nan 8.250 nan 0.000 0.490 235 V N 1.904 121.877 119.914 0.098 0.000 2.282 235 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 235 V C 2.166 178.428 176.094 0.281 0.000 1.057 235 V CA 2.372 64.784 62.300 0.188 0.000 1.032 235 V CB -0.312 31.550 31.823 0.065 0.000 0.645 235 V HN 0.820 nan 8.190 nan 0.000 0.447 236 E N -0.417 119.878 120.200 0.158 0.000 2.208 236 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 236 E C 1.827 178.497 176.600 0.117 0.000 0.988 236 E CA 1.196 57.675 56.400 0.132 0.000 0.828 236 E CB -0.849 28.890 29.700 0.066 0.000 0.763 236 E HN 0.649 nan 8.360 nan 0.000 0.478 237 N N 1.520 120.284 118.700 0.106 0.000 2.025 237 N HA -0.105 4.635 4.740 -0.000 0.000 0.194 237 N C 2.006 177.581 175.510 0.108 0.000 1.044 237 N CA 1.614 54.716 53.050 0.086 0.000 0.851 237 N CB -0.418 38.103 38.487 0.057 0.000 1.036 237 N HN 0.237 nan 8.380 nan 0.000 0.422 238 M N 0.732 120.425 119.600 0.154 0.000 2.229 238 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 238 M C 2.098 178.450 176.300 0.087 0.000 1.063 238 M CA 1.023 56.393 55.300 0.116 0.000 1.114 238 M CB -0.164 32.645 32.600 0.349 0.000 1.387 238 M HN 0.227 nan 8.290 nan 0.000 0.420 239 E N 0.386 120.693 120.200 0.179 0.000 2.051 239 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 239 E C 2.045 178.654 176.600 0.016 0.000 0.991 239 E CA 1.207 57.623 56.400 0.027 0.000 0.799 239 E CB 0.159 29.950 29.700 0.151 0.000 0.748 239 E HN 0.501 nan 8.360 nan 0.000 0.449 240 Q N -0.367 119.459 119.800 0.042 0.000 2.119 240 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 240 Q C 2.094 178.108 176.000 0.024 0.000 0.972 240 Q CA 1.258 57.076 55.803 0.025 0.000 0.847 240 Q CB -0.752 28.005 28.738 0.030 0.000 0.903 240 Q HN 0.474 nan 8.270 nan 0.000 0.433 241 Y N 0.996 121.233 120.300 -0.104 0.000 2.081 241 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 241 Y C 1.964 177.731 175.900 -0.221 0.000 1.163 241 Y CA 1.688 59.681 58.100 -0.179 0.000 1.135 241 Y CB -0.470 37.825 38.460 -0.275 0.000 0.970 241 Y HN -0.036 nan 8.280 nan 0.000 0.498 242 Y N 0.656 120.867 120.300 -0.148 0.000 2.293 242 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 242 Y C 2.267 178.032 175.900 -0.225 0.000 1.137 242 Y CA 1.597 59.520 58.100 -0.295 0.000 1.202 242 Y CB -0.654 37.614 38.460 -0.320 0.000 0.990 242 Y HN 0.234 nan 8.280 nan 0.000 0.537 243 D N -0.390 120.007 120.400 -0.005 0.000 2.123 243 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 243 D C 2.046 178.313 176.300 -0.055 0.000 0.976 243 D CA 0.886 54.880 54.000 -0.009 0.000 0.831 243 D CB -0.030 40.792 40.800 0.036 0.000 0.974 243 D HN 0.087 nan 8.370 nan 0.000 0.469 244 K N 0.885 121.224 120.400 -0.102 0.000 2.089 244 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 244 K C 2.090 178.619 176.600 -0.118 0.000 1.048 244 K CA 0.806 57.027 56.287 -0.109 0.000 0.926 244 K CB -0.643 31.770 32.500 -0.145 0.000 0.714 244 K HN 0.441 nan 8.250 nan 0.000 0.448 245 I N -2.956 117.510 120.570 -0.175 0.000 3.904 245 I HA 0.359 4.529 4.170 -0.000 0.000 0.333 245 I C 0.232 176.337 176.117 -0.020 0.000 1.361 245 I CA 0.005 61.238 61.300 -0.111 0.000 1.116 245 I CB -0.123 37.771 38.000 -0.176 0.000 1.028 245 I HN -0.021 nan 8.210 nan 0.000 0.398 246 A N 1.485 124.289 122.820 -0.027 0.000 2.640 246 A HA -0.290 4.030 4.320 -0.000 0.000 0.300 246 A C 0.117 177.700 177.584 -0.002 0.000 1.499 246 A CA 0.830 52.853 52.037 -0.024 0.000 0.759 246 A CB -2.706 16.273 19.000 -0.036 0.000 1.048 246 A HN 0.729 nan 8.150 nan 0.000 0.450 247 F N 0.802 120.687 119.950 -0.107 0.000 2.384 247 F HA 0.622 5.149 4.527 -0.000 0.000 0.338 247 F C 0.505 176.193 175.800 -0.187 0.000 1.103 247 F CA 0.359 58.297 58.000 -0.102 0.000 1.157 247 F CB 1.319 40.279 39.000 -0.066 0.000 1.167 247 F HN 0.214 nan 8.300 nan 0.000 0.529 248 S N 4.786 119.818 115.700 -1.113 0.000 2.536 248 S HA 0.227 4.697 4.470 -0.000 0.000 0.287 248 S C 0.040 173.962 174.600 -1.130 0.000 1.101 248 S CA -0.760 56.900 58.200 -0.902 0.000 0.950 248 S CB 1.810 64.695 63.200 -0.526 0.000 1.056 248 S HN 0.705 nan 8.310 nan 0.000 0.481 249 D N 0.548 120.624 120.400 -0.540 0.000 2.213 249 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 249 D C 0.280 176.654 176.300 0.124 0.000 0.961 249 D CA 1.064 54.995 54.000 -0.115 0.000 0.853 249 D CB 0.381 41.210 40.800 0.049 0.000 0.967 249 D HN 0.689 nan 8.370 nan 0.000 0.496 250 W N -0.757 120.359 121.300 -0.307 0.000 2.929 250 W HA 0.301 4.961 4.660 -0.000 0.000 0.363 250 W C -2.009 174.411 176.519 -0.165 0.000 1.168 250 W CA -0.747 56.499 57.345 -0.166 0.000 1.163 250 W CB 0.437 29.863 29.460 -0.056 0.000 1.455 250 W HN -0.476 nan 8.180 nan 0.000 0.568 251 T N 2.888 117.257 114.554 -0.308 0.000 2.772 251 T HA 0.221 4.571 4.350 -0.000 0.000 0.288 251 T C -0.512 173.996 174.700 -0.319 0.000 0.994 251 T CA -0.457 61.393 62.100 -0.417 0.000 0.951 251 T CB 0.564 69.327 68.868 -0.175 0.000 0.933 251 T HN 0.530 nan 8.240 nan 0.000 0.447 252 N N 1.933 120.329 118.700 -0.506 0.000 2.412 252 N HA -0.013 4.727 4.740 -0.000 0.000 0.258 252 N C 1.416 176.887 175.510 -0.066 0.000 1.236 252 N CA 0.028 52.996 53.050 -0.137 0.000 0.882 252 N CB 0.621 38.949 38.487 -0.264 0.000 1.066 252 N HN 0.536 nan 8.380 nan 0.000 0.465 253 S N 3.033 118.746 115.700 0.022 0.000 2.527 253 S HA 0.016 4.486 4.470 -0.000 0.000 0.222 253 S C 1.491 176.058 174.600 -0.055 0.000 0.985 253 S CA 0.100 58.303 58.200 0.005 0.000 0.921 253 S CB -0.117 63.116 63.200 0.054 0.000 0.772 253 S HN 0.564 nan 8.310 nan 0.000 0.529 254 L N 1.781 122.924 121.223 -0.133 0.000 2.102 254 L HA 0.089 4.429 4.340 -0.000 0.000 0.202 254 L C 2.657 179.459 176.870 -0.112 0.000 1.076 254 L CA 1.301 56.033 54.840 -0.181 0.000 0.761 254 L CB -0.427 41.391 42.059 -0.402 0.000 0.921 254 L HN 0.513 nan 8.230 nan 0.000 0.444 255 S N -2.580 113.075 115.700 -0.075 0.000 2.523 255 S HA 0.116 4.586 4.470 -0.000 0.000 0.217 255 S C 0.826 175.396 174.600 -0.049 0.000 0.996 255 S CA -0.270 57.922 58.200 -0.013 0.000 0.921 255 S CB 0.473 63.746 63.200 0.123 0.000 0.829 255 S HN 0.146 nan 8.310 nan 0.000 0.495 256 K N 1.250 121.605 120.400 -0.076 0.000 3.274 256 K HA -0.108 4.212 4.320 -0.000 0.000 0.300 256 K C -0.391 176.128 176.600 -0.134 0.000 1.230 256 K CA 1.092 57.322 56.287 -0.094 0.000 0.884 256 K CB -2.781 29.678 32.500 -0.068 0.000 1.242 256 K HN 0.615 nan 8.250 nan 0.000 0.467 257 T N 1.960 116.421 114.554 -0.154 0.000 2.884 257 T HA 0.325 4.675 4.350 -0.000 0.000 0.298 257 T C -2.488 172.010 174.700 -0.336 0.000 0.998 257 T CA -1.180 60.797 62.100 -0.204 0.000 1.124 257 T CB 1.156 69.930 68.868 -0.156 0.000 0.931 257 T HN -0.120 nan 8.240 nan 0.000 0.531 258 P HA 0.253 nan 4.420 nan 0.000 0.277 258 P C -0.414 176.594 177.300 -0.488 0.000 1.354 258 P CA -0.334 62.530 63.100 -0.393 0.000 0.891 258 P CB 0.286 31.811 31.700 -0.292 0.000 1.058 259 M N 3.111 122.255 119.600 -0.760 0.000 2.444 259 M HA 0.395 4.875 4.480 -0.000 0.000 0.319 259 M C 0.101 176.053 176.300 -0.580 0.000 1.183 259 M CA -0.679 54.122 55.300 -0.831 0.000 1.032 259 M CB 0.612 32.127 32.600 -1.808 0.000 1.569 259 M HN 0.156 nan 8.290 nan 0.000 0.468 260 L N 1.578 122.630 121.223 -0.285 0.000 2.329 260 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 260 L C -0.173 176.823 176.870 0.210 0.000 1.014 260 L CA -0.809 53.943 54.840 -0.145 0.000 0.814 260 L CB 1.548 43.398 42.059 -0.348 0.000 1.257 260 L HN 0.541 nan 8.230 nan 0.000 0.424 261 K N 2.567 123.047 120.400 0.133 0.000 2.213 261 K HA 0.660 4.980 4.320 -0.000 0.000 0.270 261 K C -0.552 176.074 176.600 0.045 0.000 1.002 261 K CA -0.211 56.091 56.287 0.024 0.000 0.868 261 K CB 1.583 33.859 32.500 -0.375 0.000 1.093 261 K HN 0.600 nan 8.250 nan 0.000 0.454 262 A N 3.895 126.699 122.820 -0.027 0.000 2.322 262 A HA 0.491 4.811 4.320 -0.000 0.000 0.269 262 A C -0.911 176.460 177.584 -0.356 0.000 1.094 262 A CA -0.312 51.619 52.037 -0.177 0.000 0.807 262 A CB 0.485 19.222 19.000 -0.438 0.000 1.047 262 A HN 0.725 nan 8.150 nan 0.000 0.487 263 Q N 0.410 119.993 119.800 -0.362 0.000 2.285 263 Q HA 0.427 4.766 4.340 -0.000 0.000 0.269 263 Q C -1.045 174.619 176.000 -0.560 0.000 1.030 263 Q CA -0.496 54.951 55.803 -0.593 0.000 0.788 263 Q CB 1.363 29.639 28.738 -0.770 0.000 1.266 263 Q HN 0.954 nan 8.270 nan 0.000 0.438 264 H N -0.103 119.021 119.070 0.090 0.000 1.828 264 H HA -0.153 4.403 4.556 -0.000 0.000 0.319 264 H C -2.230 173.204 175.328 0.177 0.000 0.826 264 H CA 0.149 56.289 56.048 0.154 0.000 1.059 264 H CB -1.103 28.803 29.762 0.240 0.000 1.545 264 H HN 0.377 nan 8.280 nan 0.000 0.285 265 P HA 0.022 nan 4.420 nan 0.000 0.212 265 P C 0.494 177.955 177.300 0.267 0.000 1.816 265 P CA -0.288 62.962 63.100 0.251 0.000 0.944 265 P CB 0.464 32.251 31.700 0.145 0.000 1.896 266 E N -0.415 119.975 120.200 0.317 0.000 2.158 266 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 266 E C 1.477 178.189 176.600 0.187 0.000 0.982 266 E CA 0.825 57.364 56.400 0.231 0.000 0.823 266 E CB -1.066 28.732 29.700 0.163 0.000 0.766 266 E HN 0.279 nan 8.360 nan 0.000 0.468 267 Y N 2.516 122.929 120.300 0.188 0.000 2.081 267 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 267 Y C 2.072 178.123 175.900 0.253 0.000 1.163 267 Y CA 2.494 60.732 58.100 0.230 0.000 1.135 267 Y CB -0.076 38.568 38.460 0.308 0.000 0.970 267 Y HN -0.027 nan 8.280 nan 0.000 0.498 268 E N -1.288 119.028 120.200 0.193 0.000 2.110 268 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 268 E C 2.276 178.855 176.600 -0.036 0.000 0.988 268 E CA 1.883 58.272 56.400 -0.018 0.000 0.804 268 E CB -0.440 29.272 29.700 0.020 0.000 0.745 268 E HN 0.328 nan 8.360 nan 0.000 0.458 269 T N -0.667 113.921 114.554 0.057 0.000 2.937 269 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 269 T C 1.195 175.936 174.700 0.070 0.000 1.051 269 T CA 0.811 62.947 62.100 0.060 0.000 1.141 269 T CB -0.286 68.652 68.868 0.117 0.000 0.879 269 T HN 0.412 nan 8.240 nan 0.000 0.459 270 W N 2.210 123.421 121.300 -0.149 0.000 2.358 270 W HA -0.201 4.459 4.660 -0.000 0.000 0.303 270 W C 2.419 178.817 176.519 -0.203 0.000 1.208 270 W CA 2.168 59.390 57.345 -0.204 0.000 1.274 270 W CB -0.817 28.435 29.460 -0.348 0.000 1.138 270 W HN 0.267 nan 8.180 nan 0.000 0.515 271 T N -1.188 113.111 114.554 -0.426 0.000 2.915 271 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 271 T C 1.799 176.191 174.700 -0.513 0.000 1.071 271 T CA 1.575 63.192 62.100 -0.805 0.000 1.132 271 T CB -0.712 67.844 68.868 -0.521 0.000 0.878 271 T HN 0.199 nan 8.240 nan 0.000 0.479 272 A N 1.182 123.820 122.820 -0.302 0.000 2.119 272 A HA 0.533 4.853 4.320 -0.000 0.000 0.216 272 A C 1.539 179.016 177.584 -0.178 0.000 1.152 272 A CA 0.491 52.409 52.037 -0.199 0.000 0.708 272 A CB -0.924 18.006 19.000 -0.117 0.000 0.805 272 A HN 0.698 nan 8.150 nan 0.000 0.460 273 G N -1.354 107.328 108.800 -0.198 0.000 2.528 273 G HA2 0.399 4.359 3.960 -0.000 0.000 0.289 273 G HA3 0.399 4.359 3.960 -0.000 0.000 0.289 273 G C 0.660 175.465 174.900 -0.158 0.000 1.192 273 G CA -0.246 44.787 45.100 -0.112 0.000 0.921 273 G HN 0.106 nan 8.290 nan 0.000 0.512 274 I N -0.697 119.815 120.570 -0.097 0.000 2.493 274 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 274 I C 2.264 178.261 176.117 -0.200 0.000 1.160 274 I CA 1.413 62.621 61.300 -0.153 0.000 1.445 274 I CB -0.319 37.590 38.000 -0.151 0.000 1.086 274 I HN 0.616 nan 8.210 nan 0.000 0.433 275 H N -0.668 118.344 119.070 -0.098 0.000 2.363 275 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 275 H C 2.264 177.463 175.328 -0.215 0.000 1.074 275 H CA 1.523 57.531 56.048 -0.066 0.000 1.354 275 H CB -0.641 29.164 29.762 0.073 0.000 1.397 275 H HN 0.361 nan 8.280 nan 0.000 0.516 276 G N 0.643 109.167 108.800 -0.459 0.000 2.422 276 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 276 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 276 G C 1.431 175.957 174.900 -0.622 0.000 1.146 276 G CA 0.546 44.986 45.100 -1.100 0.000 0.769 276 G HN 0.308 nan 8.290 nan 0.000 0.547 277 K N 0.260 120.415 120.400 -0.408 0.000 2.280 277 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 277 K C 1.239 177.727 176.600 -0.187 0.000 1.047 277 K CA 0.672 56.798 56.287 -0.267 0.000 0.942 277 K CB 0.028 32.406 32.500 -0.204 0.000 0.739 277 K HN 0.188 nan 8.250 nan 0.000 0.457 278 N N 1.062 119.664 118.700 -0.164 0.000 2.251 278 N HA -0.014 4.726 4.740 -0.000 0.000 0.217 278 N C -0.570 174.904 175.510 -0.059 0.000 1.124 278 N CA 0.047 53.035 53.050 -0.105 0.000 0.843 278 N CB 0.223 38.648 38.487 -0.104 0.000 1.024 278 N HN 0.232 nan 8.380 nan 0.000 0.501 279 N N 0.581 119.245 118.700 -0.060 0.000 2.701 279 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 279 N C -0.926 174.662 175.510 0.130 0.000 1.046 279 N CA -0.164 52.916 53.050 0.049 0.000 0.733 279 N CB -0.511 38.001 38.487 0.042 0.000 0.973 279 N HN -0.083 nan 8.380 nan 0.000 0.541 280 V N 1.864 121.882 119.914 0.173 0.000 2.415 280 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 280 V C 1.224 177.575 176.094 0.428 0.000 1.042 280 V CA 0.173 62.615 62.300 0.238 0.000 1.000 280 V CB 0.769 32.764 31.823 0.287 0.000 1.015 280 V HN 0.322 nan 8.190 nan 0.000 0.478 281 T N 1.668 116.403 114.554 0.301 0.000 2.847 281 T HA 0.124 4.474 4.350 -0.000 0.000 0.279 281 T C 1.353 176.052 174.700 -0.003 0.000 0.984 281 T CA -0.378 61.857 62.100 0.225 0.000 0.988 281 T CB 1.052 70.032 68.868 0.187 0.000 1.040 281 T HN 0.604 nan 8.240 nan 0.000 0.528 282 C N 0.242 119.375 119.300 -0.279 0.000 2.419 282 C HA 0.009 4.469 4.460 -0.000 0.000 0.281 282 C C 2.645 177.615 174.990 -0.033 0.000 1.336 282 C CA -0.172 58.711 59.018 -0.225 0.000 1.770 282 C CB -1.753 25.772 27.740 -0.358 0.000 1.929 282 C HN 0.815 nan 8.230 nan 0.000 0.509 283 I N 1.737 122.291 120.570 -0.028 0.000 2.252 283 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 283 I C 2.133 178.256 176.117 0.010 0.000 1.102 283 I CA 1.545 62.848 61.300 0.006 0.000 1.385 283 I CB -0.786 37.229 38.000 0.024 0.000 1.064 283 I HN 0.277 nan 8.210 nan 0.000 0.414 284 D N -0.051 120.364 120.400 0.024 0.000 2.172 284 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 284 D C 2.170 178.425 176.300 -0.075 0.000 0.999 284 D CA 1.734 55.731 54.000 -0.006 0.000 0.856 284 D CB -0.177 40.633 40.800 0.017 0.000 0.934 284 D HN 0.393 nan 8.370 nan 0.000 0.453 285 C N -1.002 118.228 119.300 -0.116 0.000 2.609 285 C HA 0.115 4.575 4.460 -0.000 0.000 0.305 285 C C 2.212 177.013 174.990 -0.317 0.000 1.319 285 C CA -0.252 58.609 59.018 -0.263 0.000 1.793 285 C CB -0.479 27.035 27.740 -0.378 0.000 2.260 285 C HN 0.417 nan 8.230 nan 0.000 0.535 286 H N -0.552 118.453 119.070 -0.107 0.000 2.595 286 H HA 0.303 4.859 4.556 -0.000 0.000 0.265 286 H C 0.549 175.824 175.328 -0.087 0.000 0.953 286 H CA 0.779 56.767 56.048 -0.100 0.000 1.197 286 H CB 0.300 29.991 29.762 -0.118 0.000 1.438 286 H HN 0.423 nan 8.280 nan 0.000 0.531 287 M N 2.189 121.801 119.600 0.020 0.000 2.720 287 M HA 0.226 4.706 4.480 -0.000 0.000 0.250 287 M C -2.706 173.576 176.300 -0.030 0.000 1.280 287 M CA -1.595 53.695 55.300 -0.018 0.000 0.579 287 M CB 2.423 34.989 32.600 -0.058 0.000 1.469 287 M HN -0.151 nan 8.290 nan 0.000 0.416 288 P HA 0.059 nan 4.420 nan 0.000 0.269 288 P C -0.739 176.513 177.300 -0.080 0.000 1.209 288 P CA 0.028 63.091 63.100 -0.061 0.000 0.776 288 P CB 0.763 32.416 31.700 -0.078 0.000 0.876 289 K N 1.294 121.654 120.400 -0.067 0.000 2.295 289 K HA 0.411 4.731 4.320 -0.000 0.000 0.270 289 K C 0.219 176.727 176.600 -0.153 0.000 1.011 289 K CA -0.367 55.862 56.287 -0.096 0.000 0.953 289 K CB 0.621 33.101 32.500 -0.033 0.000 0.956 289 K HN 0.306 nan 8.250 nan 0.000 0.477 290 V N 1.300 121.051 119.914 -0.272 0.000 3.203 290 V HA 0.247 4.367 4.120 -0.000 0.000 0.305 290 V C -1.207 174.733 176.094 -0.255 0.000 1.361 290 V CA -0.943 61.187 62.300 -0.282 0.000 1.066 290 V CB 2.633 34.233 31.823 -0.372 0.000 1.085 290 V HN 0.672 nan 8.190 nan 0.000 0.456 291 Q N 1.212 120.957 119.800 -0.092 0.000 2.340 291 Q HA 0.437 4.777 4.340 -0.000 0.000 0.268 291 Q C -0.824 175.320 176.000 0.240 0.000 1.031 291 Q CA -0.848 55.002 55.803 0.079 0.000 0.804 291 Q CB 1.896 30.669 28.738 0.058 0.000 1.286 291 Q HN 0.660 nan 8.270 nan 0.000 0.448 292 N N 0.609 119.509 118.700 0.334 0.000 2.265 292 N HA -0.112 4.628 4.740 -0.000 0.000 0.231 292 N C 0.596 176.188 175.510 0.136 0.000 1.266 292 N CA 0.524 53.710 53.050 0.227 0.000 0.862 292 N CB 0.619 39.185 38.487 0.132 0.000 1.100 292 N HN 0.825 nan 8.380 nan 0.000 0.439 293 A N 1.592 124.473 122.820 0.102 0.000 2.234 293 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 293 A C 0.626 178.244 177.584 0.056 0.000 1.167 293 A CA 1.328 53.407 52.037 0.071 0.000 0.698 293 A CB -0.210 18.823 19.000 0.055 0.000 0.779 293 A HN 0.753 nan 8.150 nan 0.000 0.475 294 E N -1.472 118.764 120.200 0.060 0.000 3.105 294 E HA 0.353 4.703 4.350 -0.000 0.000 0.198 294 E C 0.677 177.309 176.600 0.053 0.000 0.976 294 E CA -0.061 56.366 56.400 0.046 0.000 1.219 294 E CB 0.108 29.828 29.700 0.033 0.000 1.081 294 E HN 0.495 nan 8.360 nan 0.000 0.464 295 G N 2.570 111.410 108.800 0.067 0.000 2.337 295 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.290 295 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.290 295 G C 0.067 175.014 174.900 0.079 0.000 1.003 295 G CA 0.503 45.644 45.100 0.069 0.000 0.825 295 G HN 0.034 nan 8.290 nan 0.000 0.509 296 K N -0.469 119.992 120.400 0.101 0.000 2.276 296 K HA 0.487 4.807 4.320 -0.000 0.000 0.283 296 K C 0.300 177.015 176.600 0.190 0.000 1.044 296 K CA -1.032 55.323 56.287 0.114 0.000 0.944 296 K CB 1.751 34.305 32.500 0.090 0.000 1.012 296 K HN 0.182 nan 8.250 nan 0.000 0.472 297 L N 4.419 125.732 121.223 0.151 0.000 2.326 297 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 297 L C -0.629 176.383 176.870 0.236 0.000 1.092 297 L CA 0.001 54.924 54.840 0.138 0.000 0.810 297 L CB 0.098 42.200 42.059 0.071 0.000 1.153 297 L HN 0.659 nan 8.230 nan 0.000 0.439 298 Y N 0.207 120.543 120.300 0.059 0.000 2.744 298 Y HA 0.694 5.244 4.550 -0.000 0.000 0.330 298 Y C -0.637 175.325 175.900 0.104 0.000 1.263 298 Y CA -1.031 57.114 58.100 0.076 0.000 1.065 298 Y CB 0.881 39.384 38.460 0.071 0.000 1.306 298 Y HN 0.568 nan 8.280 nan 0.000 0.459 299 T N -0.196 114.473 114.554 0.192 0.000 2.799 299 T HA 0.240 4.590 4.350 -0.000 0.000 0.286 299 T C -0.641 174.193 174.700 0.224 0.000 0.973 299 T CA -0.641 61.523 62.100 0.107 0.000 1.035 299 T CB 1.035 70.007 68.868 0.173 0.000 0.932 299 T HN 0.684 nan 8.240 nan 0.000 0.469 300 D N 1.118 121.523 120.400 0.008 0.000 2.401 300 D HA 0.088 4.728 4.640 -0.000 0.000 0.254 300 D C 0.429 176.861 176.300 0.220 0.000 1.192 300 D CA 0.074 54.142 54.000 0.114 0.000 0.885 300 D CB 0.644 41.443 40.800 -0.001 0.000 1.147 300 D HN 0.699 nan 8.370 nan 0.000 0.478 301 H N 1.773 120.970 119.070 0.212 0.000 2.551 301 H HA 0.123 4.679 4.556 -0.000 0.000 0.271 301 H C 0.461 175.881 175.328 0.153 0.000 0.984 301 H CA 0.074 56.256 56.048 0.222 0.000 1.164 301 H CB 0.355 30.310 29.762 0.322 0.000 1.437 301 H HN 0.231 nan 8.280 nan 0.000 0.550 302 K N 2.008 122.524 120.400 0.194 0.000 2.199 302 K HA 0.047 4.367 4.320 -0.000 0.000 0.226 302 K C -0.568 176.049 176.600 0.027 0.000 1.237 302 K CA -0.125 56.210 56.287 0.080 0.000 1.170 302 K CB -0.816 31.729 32.500 0.074 0.000 1.418 302 K HN 0.286 nan 8.250 nan 0.000 0.255 303 I N 2.692 123.250 120.570 -0.019 0.000 2.671 303 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 303 I C 1.014 177.076 176.117 -0.091 0.000 1.148 303 I CA 0.350 61.602 61.300 -0.081 0.000 1.386 303 I CB 0.324 38.192 38.000 -0.220 0.000 1.406 303 I HN 0.692 nan 8.210 nan 0.000 0.540 304 G N 5.945 114.763 108.800 0.031 0.000 2.791 304 G HA2 0.056 4.016 3.960 -0.000 0.000 0.158 304 G HA3 0.056 4.016 3.960 -0.000 0.000 0.158 304 G C -1.040 173.950 174.900 0.150 0.000 1.193 304 G CA -0.501 44.636 45.100 0.061 0.000 1.032 304 G HN 0.464 nan 8.290 nan 0.000 0.557 305 N N 1.513 120.276 118.700 0.106 0.000 2.430 305 N HA 0.293 5.033 4.740 -0.000 0.000 0.265 305 N C -1.567 173.958 175.510 0.025 0.000 1.100 305 N CA -1.415 51.697 53.050 0.102 0.000 0.961 305 N CB 1.929 40.505 38.487 0.148 0.000 1.075 305 N HN -0.095 nan 8.380 nan 0.000 0.478 306 P HA -0.066 nan 4.420 nan 0.000 0.218 306 P C 0.887 178.106 177.300 -0.135 0.000 1.148 306 P CA 1.147 64.098 63.100 -0.249 0.000 0.822 306 P CB 0.028 31.424 31.700 -0.506 0.000 0.784 307 F N -0.320 119.666 119.950 0.059 0.000 2.333 307 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 307 F C 1.719 177.591 175.800 0.121 0.000 1.083 307 F CA 0.890 58.975 58.000 0.141 0.000 1.395 307 F CB -0.551 38.504 39.000 0.092 0.000 1.056 307 F HN -0.095 nan 8.300 nan 0.000 0.529 308 D N -0.563 119.970 120.400 0.222 0.000 2.310 308 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 308 D C 1.072 177.451 176.300 0.132 0.000 0.965 308 D CA 1.003 55.094 54.000 0.151 0.000 0.879 308 D CB -0.183 40.679 40.800 0.104 0.000 0.921 308 D HN 0.119 nan 8.370 nan 0.000 0.510 309 N N -0.629 118.148 118.700 0.128 0.000 2.588 309 N HA -0.009 4.731 4.740 -0.000 0.000 0.298 309 N C 0.430 176.004 175.510 0.107 0.000 1.718 309 N CA -0.344 52.762 53.050 0.093 0.000 0.888 309 N CB -0.355 38.151 38.487 0.031 0.000 1.389 309 N HN -0.073 nan 8.380 nan 0.000 0.491 310 F N 1.863 121.830 119.950 0.028 0.000 2.147 310 F HA -0.223 4.303 4.527 -0.000 0.000 0.301 310 F C 2.018 177.829 175.800 0.018 0.000 1.084 310 F CA 2.082 60.098 58.000 0.027 0.000 1.268 310 F CB 0.109 39.177 39.000 0.114 0.000 1.009 310 F HN 0.249 nan 8.300 nan 0.000 0.486 311 A N -0.718 122.210 122.820 0.181 0.000 2.019 311 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 311 A C 1.928 179.484 177.584 -0.047 0.000 1.164 311 A CA 1.633 53.714 52.037 0.074 0.000 0.644 311 A CB -0.410 18.655 19.000 0.107 0.000 0.805 311 A HN 0.535 nan 8.150 nan 0.000 0.449 312 Q N -1.031 118.733 119.800 -0.060 0.000 2.319 312 Q HA 0.048 4.388 4.340 -0.000 0.000 0.209 312 Q C 1.556 177.478 176.000 -0.130 0.000 0.884 312 Q CA 1.250 57.004 55.803 -0.080 0.000 0.938 312 Q CB 0.271 28.976 28.738 -0.054 0.000 1.098 312 Q HN 0.866 nan 8.270 nan 0.000 0.517 313 T N -3.225 111.207 114.554 -0.204 0.000 3.422 313 T HA 0.008 4.358 4.350 -0.000 0.000 0.192 313 T C 2.061 176.569 174.700 -0.321 0.000 0.857 313 T CA 0.644 62.598 62.100 -0.243 0.000 1.400 313 T CB -0.758 67.955 68.868 -0.258 0.000 1.864 313 T HN 0.149 nan 8.240 nan 0.000 0.415 314 C N 2.915 121.920 119.300 -0.491 0.000 2.398 314 C HA 0.183 4.643 4.460 -0.000 0.000 0.276 314 C C 3.393 178.142 174.990 -0.402 0.000 1.222 314 C CA 0.798 59.564 59.018 -0.420 0.000 1.746 314 C CB -1.938 25.464 27.740 -0.563 0.000 2.039 314 C HN 0.813 nan 8.230 nan 0.000 0.470 315 A N 1.616 123.989 122.820 -0.745 0.000 2.032 315 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 315 A C 1.788 179.264 177.584 -0.179 0.000 1.165 315 A CA 2.270 54.071 52.037 -0.394 0.000 0.645 315 A CB -0.752 18.060 19.000 -0.312 0.000 0.807 315 A HN 0.664 nan 8.150 nan 0.000 0.453 316 N N -1.131 117.460 118.700 -0.182 0.000 2.272 316 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 316 N C 1.006 176.442 175.510 -0.123 0.000 1.014 316 N CA 1.683 54.659 53.050 -0.122 0.000 0.870 316 N CB -0.363 38.057 38.487 -0.113 0.000 0.975 316 N HN 0.567 nan 8.380 nan 0.000 0.433 317 C N -1.924 117.280 119.300 -0.159 0.000 3.785 317 C HA 0.296 4.756 4.460 -0.000 0.000 0.312 317 C C -0.141 174.606 174.990 -0.406 0.000 1.566 317 C CA -0.496 58.367 59.018 -0.259 0.000 1.837 317 C CB -0.465 27.095 27.740 -0.302 0.000 2.826 317 C HN 0.316 nan 8.230 nan 0.000 0.667 318 H N 0.452 119.492 119.070 -0.050 0.000 2.637 318 H HA 0.297 4.853 4.556 -0.000 0.000 0.363 318 H C 0.748 176.092 175.328 0.027 0.000 1.131 318 H CA 0.491 56.538 56.048 -0.000 0.000 1.183 318 H CB 2.008 31.784 29.762 0.024 0.000 1.637 318 H HN 0.202 nan 8.280 nan 0.000 0.531 319 T N -0.417 114.243 114.554 0.178 0.000 3.051 319 T HA 0.025 4.375 4.350 -0.000 0.000 0.255 319 T C 0.611 175.419 174.700 0.180 0.000 1.085 319 T CA -0.147 62.037 62.100 0.140 0.000 1.109 319 T CB 0.346 69.268 68.868 0.090 0.000 0.921 319 T HN 0.323 nan 8.240 nan 0.000 0.488 320 Q N 3.246 123.171 119.800 0.208 0.000 2.428 320 Q HA 0.309 4.649 4.340 -0.000 0.000 0.276 320 Q C 0.102 176.249 176.000 0.244 0.000 1.059 320 Q CA 0.185 56.095 55.803 0.178 0.000 0.923 320 Q CB 0.282 29.110 28.738 0.151 0.000 1.283 320 Q HN 0.656 nan 8.270 nan 0.000 0.447 321 D N -0.063 120.419 120.400 0.137 0.000 2.423 321 D HA 0.076 4.716 4.640 -0.000 0.000 0.255 321 D C 0.505 176.701 176.300 -0.174 0.000 1.174 321 D CA -0.533 53.511 54.000 0.073 0.000 1.008 321 D CB 0.583 41.387 40.800 0.006 0.000 1.101 321 D HN 0.498 nan 8.370 nan 0.000 0.516 322 K N -0.350 119.662 120.400 -0.648 0.000 2.032 322 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 322 K C 1.903 178.218 176.600 -0.476 0.000 1.048 322 K CA 1.458 57.039 56.287 -1.177 0.000 0.927 322 K CB -0.512 31.299 32.500 -1.147 0.000 0.712 322 K HN 0.470 nan 8.250 nan 0.000 0.441 323 A N 0.602 123.241 122.820 -0.300 0.000 2.015 323 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 323 A C 2.199 179.697 177.584 -0.143 0.000 1.163 323 A CA 1.587 53.500 52.037 -0.207 0.000 0.646 323 A CB -0.564 18.348 19.000 -0.146 0.000 0.806 323 A HN 0.500 nan 8.150 nan 0.000 0.448 324 A N -0.623 122.139 122.820 -0.096 0.000 1.872 324 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 324 A C 1.983 179.564 177.584 -0.004 0.000 1.187 324 A CA 1.488 53.505 52.037 -0.034 0.000 0.614 324 A CB -0.505 18.498 19.000 0.004 0.000 0.826 324 A HN 0.376 nan 8.150 nan 0.000 0.442 325 L N 0.118 121.369 121.223 0.046 0.000 2.056 325 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 325 L C 2.642 179.581 176.870 0.114 0.000 1.078 325 L CA 1.895 56.827 54.840 0.154 0.000 0.749 325 L CB -0.999 41.279 42.059 0.365 0.000 0.901 325 L HN 0.478 nan 8.230 nan 0.000 0.433 326 Q N -0.875 118.854 119.800 -0.117 0.000 2.181 326 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 326 Q C 2.160 178.039 176.000 -0.203 0.000 0.980 326 Q CA 1.593 57.124 55.803 -0.453 0.000 0.862 326 Q CB -0.177 28.157 28.738 -0.672 0.000 0.905 326 Q HN 0.454 nan 8.270 nan 0.000 0.429 327 K N 0.581 120.910 120.400 -0.117 0.000 2.062 327 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 327 K C 2.007 178.592 176.600 -0.025 0.000 1.051 327 K CA 0.912 57.155 56.287 -0.073 0.000 0.941 327 K CB 0.101 32.566 32.500 -0.057 0.000 0.719 327 K HN 0.012 nan 8.250 nan 0.000 0.440 328 V N 1.145 121.064 119.914 0.008 0.000 2.255 328 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 328 V C 2.408 178.543 176.094 0.068 0.000 1.051 328 V CA 1.684 64.007 62.300 0.039 0.000 1.018 328 V CB -0.260 31.595 31.823 0.054 0.000 0.641 328 V HN 0.168 nan 8.190 nan 0.000 0.445 329 V N 0.340 120.318 119.914 0.106 0.000 2.324 329 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 329 V C 2.649 178.827 176.094 0.141 0.000 1.060 329 V CA 2.231 64.640 62.300 0.181 0.000 1.042 329 V CB -1.162 30.827 31.823 0.277 0.000 0.650 329 V HN 0.590 nan 8.190 nan 0.000 0.450 330 A N -1.005 121.833 122.820 0.030 0.000 2.015 330 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 330 A C 2.176 179.745 177.584 -0.025 0.000 1.163 330 A CA 1.561 53.580 52.037 -0.031 0.000 0.646 330 A CB -0.357 18.602 19.000 -0.068 0.000 0.806 330 A HN 0.638 nan 8.150 nan 0.000 0.448 331 E N -0.615 119.587 120.200 0.003 0.000 2.046 331 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 331 E C 2.266 178.878 176.600 0.021 0.000 0.982 331 E CA 0.875 57.279 56.400 0.006 0.000 0.800 331 E CB -0.078 29.630 29.700 0.013 0.000 0.756 331 E HN 0.405 nan 8.360 nan 0.000 0.449 332 R N 1.079 121.612 120.500 0.055 0.000 2.120 332 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 332 R C 2.131 178.470 176.300 0.065 0.000 1.123 332 R CA 1.142 57.293 56.100 0.084 0.000 0.975 332 R CB -0.146 30.238 30.300 0.139 0.000 0.866 332 R HN -0.005 nan 8.270 nan 0.000 0.446 333 K N -0.086 120.302 120.400 -0.021 0.000 2.097 333 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 333 K C 1.960 178.496 176.600 -0.107 0.000 1.050 333 K CA 1.392 57.542 56.287 -0.228 0.000 0.938 333 K CB 0.127 32.297 32.500 -0.550 0.000 0.718 333 K HN -0.015 nan 8.250 nan 0.000 0.442 334 Q N 0.453 120.218 119.800 -0.059 0.000 2.123 334 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 334 Q C 1.824 177.823 176.000 -0.002 0.000 0.966 334 Q CA 1.745 57.531 55.803 -0.029 0.000 0.845 334 Q CB -0.151 28.573 28.738 -0.024 0.000 0.907 334 Q HN 0.185 nan 8.270 nan 0.000 0.439 335 S N 0.129 115.834 115.700 0.009 0.000 2.353 335 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 335 S C 1.862 176.481 174.600 0.032 0.000 1.035 335 S CA 1.461 59.675 58.200 0.022 0.000 1.025 335 S CB -0.389 62.829 63.200 0.029 0.000 0.902 335 S HN 0.441 nan 8.310 nan 0.000 0.440 336 I N 1.956 122.549 120.570 0.039 0.000 2.286 336 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 336 I C 2.511 178.659 176.117 0.052 0.000 1.115 336 I CA 0.975 62.306 61.300 0.051 0.000 1.392 336 I CB -0.355 37.686 38.000 0.069 0.000 1.065 336 I HN 0.360 nan 8.210 nan 0.000 0.418 337 N N 0.869 119.590 118.700 0.034 0.000 2.142 337 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 337 N C 1.604 177.144 175.510 0.051 0.000 1.023 337 N CA 1.828 54.905 53.050 0.045 0.000 0.852 337 N CB -0.042 38.457 38.487 0.020 0.000 0.998 337 N HN 0.368 nan 8.380 nan 0.000 0.424 338 D N 0.575 120.996 120.400 0.036 0.000 2.104 338 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 338 D C 2.288 178.615 176.300 0.044 0.000 0.994 338 D CA 0.915 54.936 54.000 0.034 0.000 0.830 338 D CB -0.158 40.656 40.800 0.024 0.000 0.959 338 D HN 0.198 nan 8.370 nan 0.000 0.452 339 L N -0.065 121.189 121.223 0.052 0.000 2.072 339 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 339 L C 2.566 179.491 176.870 0.092 0.000 1.079 339 L CA 0.982 55.858 54.840 0.061 0.000 0.752 339 L CB -0.455 41.640 42.059 0.061 0.000 0.906 339 L HN 0.153 nan 8.230 nan 0.000 0.436 340 K N 0.696 121.168 120.400 0.119 0.000 2.044 340 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 340 K C 1.968 178.671 176.600 0.173 0.000 1.049 340 K CA 1.847 58.255 56.287 0.202 0.000 0.927 340 K CB -0.270 32.340 32.500 0.183 0.000 0.713 340 K HN 0.306 nan 8.250 nan 0.000 0.443 341 I N 0.880 121.511 120.570 0.101 0.000 2.546 341 I HA -0.239 3.931 4.170 -0.000 0.000 0.255 341 I C 2.249 178.374 176.117 0.013 0.000 1.163 341 I CA 1.030 62.360 61.300 0.050 0.000 1.457 341 I CB -0.017 38.007 38.000 0.040 0.000 1.092 341 I HN 0.146 nan 8.210 nan 0.000 0.434 342 K N 0.205 120.621 120.400 0.026 0.000 2.025 342 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 342 K C 2.089 178.683 176.600 -0.011 0.000 1.049 342 K CA 1.261 57.556 56.287 0.013 0.000 0.933 342 K CB -0.239 32.276 32.500 0.024 0.000 0.714 342 K HN 0.133 nan 8.250 nan 0.000 0.438 343 V N 1.970 121.882 119.914 -0.003 0.000 2.287 343 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 343 V C 2.054 178.018 176.094 -0.217 0.000 1.053 343 V CA 1.850 64.117 62.300 -0.055 0.000 1.027 343 V CB -0.490 31.362 31.823 0.048 0.000 0.646 343 V HN 0.341 nan 8.190 nan 0.000 0.447 344 E N -0.130 119.897 120.200 -0.289 0.000 2.058 344 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 344 E C 2.044 178.480 176.600 -0.274 0.000 0.997 344 E CA 1.509 57.639 56.400 -0.449 0.000 0.801 344 E CB -0.234 29.264 29.700 -0.337 0.000 0.746 344 E HN 0.598 nan 8.360 nan 0.000 0.450 345 D N 0.489 120.798 120.400 -0.151 0.000 2.123 345 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 345 D C 2.070 178.342 176.300 -0.047 0.000 0.992 345 D CA 0.959 54.896 54.000 -0.105 0.000 0.833 345 D CB -0.190 40.598 40.800 -0.021 0.000 0.954 345 D HN 0.164 nan 8.370 nan 0.000 0.455 346 Q N 0.155 119.945 119.800 -0.016 0.000 2.061 346 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 346 Q C 2.695 178.666 176.000 -0.049 0.000 0.984 346 Q CA 0.696 56.511 55.803 0.021 0.000 0.846 346 Q CB -0.452 28.275 28.738 -0.019 0.000 0.902 346 Q HN 0.398 nan 8.270 nan 0.000 0.421 347 L N -0.019 121.101 121.223 -0.171 0.000 2.141 347 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 347 L C 2.480 179.250 176.870 -0.165 0.000 1.094 347 L CA 0.498 55.189 54.840 -0.249 0.000 0.763 347 L CB -0.472 41.363 42.059 -0.373 0.000 0.908 347 L HN 0.014 nan 8.230 nan 0.000 0.437 348 V N -0.793 119.046 119.914 -0.125 0.000 2.295 348 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 348 V C 2.560 178.695 176.094 0.068 0.000 1.049 348 V CA 1.677 63.964 62.300 -0.023 0.000 1.024 348 V CB -0.723 31.034 31.823 -0.111 0.000 0.648 348 V HN 0.455 nan 8.190 nan 0.000 0.447 349 H N 0.142 119.259 119.070 0.079 0.000 2.352 349 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 349 H C 2.354 177.711 175.328 0.048 0.000 1.097 349 H CA 1.775 57.872 56.048 0.081 0.000 1.311 349 H CB -0.450 29.319 29.762 0.011 0.000 1.377 349 H HN 0.469 nan 8.280 nan 0.000 0.504 350 A N 1.013 123.867 122.820 0.058 0.000 1.898 350 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 350 A C 2.114 179.646 177.584 -0.087 0.000 1.181 350 A CA 1.345 53.344 52.037 -0.063 0.000 0.620 350 A CB -0.550 18.333 19.000 -0.195 0.000 0.819 350 A HN 0.423 nan 8.150 nan 0.000 0.442 351 H N -1.948 117.067 119.070 -0.091 0.000 2.389 351 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 351 H C 1.785 176.957 175.328 -0.260 0.000 1.081 351 H CA 1.503 57.423 56.048 -0.214 0.000 1.345 351 H CB -0.278 29.284 29.762 -0.334 0.000 1.393 351 H HN 0.575 nan 8.280 nan 0.000 0.520 352 F N 1.083 121.088 119.950 0.092 0.000 2.234 352 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 352 F C 2.486 178.309 175.800 0.038 0.000 1.089 352 F CA 0.584 58.616 58.000 0.054 0.000 1.343 352 F CB -0.092 38.931 39.000 0.037 0.000 1.040 352 F HN 0.087 nan 8.300 nan 0.000 0.498 353 E N 0.246 120.565 120.200 0.199 0.000 2.085 353 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 353 E C 2.385 179.011 176.600 0.044 0.000 0.994 353 E CA 1.270 57.727 56.400 0.094 0.000 0.801 353 E CB -0.340 29.392 29.700 0.052 0.000 0.743 353 E HN 0.335 nan 8.360 nan 0.000 0.453 354 A N 1.248 124.079 122.820 0.019 0.000 1.933 354 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 354 A C 2.038 179.624 177.584 0.003 0.000 1.175 354 A CA 1.650 53.683 52.037 -0.008 0.000 0.628 354 A CB -0.386 18.597 19.000 -0.028 0.000 0.814 354 A HN 0.088 nan 8.150 nan 0.000 0.444 355 K N -0.296 120.116 120.400 0.019 0.000 2.057 355 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 355 K C 2.135 178.765 176.600 0.050 0.000 1.050 355 K CA 1.125 57.428 56.287 0.027 0.000 0.935 355 K CB -0.325 32.199 32.500 0.040 0.000 0.715 355 K HN 0.352 nan 8.250 nan 0.000 0.439 356 A N 0.984 123.847 122.820 0.072 0.000 1.972 356 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 356 A C 2.252 179.853 177.584 0.027 0.000 1.169 356 A CA 1.845 53.918 52.037 0.059 0.000 0.635 356 A CB -0.621 18.413 19.000 0.056 0.000 0.810 356 A HN 0.491 nan 8.150 nan 0.000 0.446 357 A N -0.335 122.493 122.820 0.012 0.000 1.897 357 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 357 A C 2.135 179.719 177.584 -0.001 0.000 1.181 357 A CA 1.267 53.303 52.037 -0.002 0.000 0.620 357 A CB -0.553 18.438 19.000 -0.014 0.000 0.821 357 A HN 0.441 nan 8.150 nan 0.000 0.443 358 L N -0.136 121.087 121.223 -0.001 0.000 2.012 358 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 358 L C 1.987 178.861 176.870 0.007 0.000 1.073 358 L CA 1.606 56.445 54.840 -0.002 0.000 0.748 358 L CB -0.737 41.319 42.059 -0.006 0.000 0.891 358 L HN 0.282 nan 8.230 nan 0.000 0.431 359 D N 0.158 120.568 120.400 0.017 0.000 2.265 359 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 359 D C 1.811 178.123 176.300 0.020 0.000 0.977 359 D CA 1.415 55.429 54.000 0.023 0.000 0.871 359 D CB -0.027 40.795 40.800 0.037 0.000 0.925 359 D HN 0.373 nan 8.370 nan 0.000 0.485 360 A N -0.751 122.079 122.820 0.016 0.000 2.345 360 A HA 0.506 4.826 4.320 -0.000 0.000 0.225 360 A C 1.617 179.205 177.584 0.007 0.000 1.243 360 A CA 0.690 52.735 52.037 0.014 0.000 0.875 360 A CB 0.013 19.019 19.000 0.011 0.000 0.929 360 A HN 0.200 nan 8.150 nan 0.000 0.502 361 G N -1.676 107.127 108.800 0.004 0.000 2.144 361 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 361 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 361 G C 0.449 175.346 174.900 -0.005 0.000 0.988 361 G CA 0.096 45.196 45.100 0.000 0.000 0.659 361 G HN 1.595 nan 8.290 nan 0.000 0.522 362 A N 0.650 123.465 122.820 -0.007 0.000 2.531 362 A HA 0.607 4.927 4.320 -0.000 0.000 0.236 362 A C 1.139 178.714 177.584 -0.015 0.000 1.062 362 A CA 1.449 53.478 52.037 -0.013 0.000 0.760 362 A CB 0.116 19.106 19.000 -0.017 0.000 0.995 362 A HN 1.890 nan 8.150 nan 0.000 0.501 363 T N -0.175 114.369 114.554 -0.017 0.000 2.881 363 T HA 0.357 4.707 4.350 -0.000 0.000 0.278 363 T C 0.766 175.451 174.700 -0.025 0.000 0.982 363 T CA -0.013 62.075 62.100 -0.019 0.000 0.989 363 T CB 0.799 69.657 68.868 -0.017 0.000 1.058 363 T HN 0.664 nan 8.240 nan 0.000 0.529 364 E N 0.470 120.654 120.200 -0.027 0.000 2.153 364 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 364 E C 2.324 178.903 176.600 -0.035 0.000 0.988 364 E CA 1.087 57.467 56.400 -0.034 0.000 0.811 364 E CB -0.343 29.336 29.700 -0.035 0.000 0.746 364 E HN 0.782 nan 8.360 nan 0.000 0.466 365 A N 1.550 124.352 122.820 -0.029 0.000 1.929 365 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 365 A C 1.891 179.458 177.584 -0.029 0.000 1.176 365 A CA 1.029 53.049 52.037 -0.028 0.000 0.628 365 A CB -0.222 18.765 19.000 -0.022 0.000 0.816 365 A HN 0.135 nan 8.150 nan 0.000 0.444 366 E N -0.786 119.398 120.200 -0.027 0.000 2.150 366 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 366 E C 1.724 178.304 176.600 -0.033 0.000 0.985 366 E CA 0.994 57.377 56.400 -0.027 0.000 0.814 366 E CB -0.156 29.530 29.700 -0.023 0.000 0.752 366 E HN 0.452 nan 8.360 nan 0.000 0.466 367 M N 0.447 120.024 119.600 -0.039 0.000 2.435 367 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 367 M C 2.057 178.322 176.300 -0.059 0.000 1.104 367 M CA 0.895 56.167 55.300 -0.048 0.000 1.140 367 M CB -0.372 32.199 32.600 -0.049 0.000 1.372 367 M HN -0.117 nan 8.290 nan 0.000 0.456 368 K N 1.744 122.110 120.400 -0.056 0.000 2.044 368 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 368 K C -0.945 175.612 176.600 -0.071 0.000 1.049 368 K CA 1.788 58.035 56.287 -0.067 0.000 0.927 368 K CB -1.586 30.881 32.500 -0.056 0.000 0.713 368 K HN 0.157 nan 8.250 nan 0.000 0.443 369 P HA -0.117 nan 4.420 nan 0.000 0.217 369 P C 1.444 178.709 177.300 -0.059 0.000 1.151 369 P CA 1.369 64.439 63.100 -0.049 0.000 0.828 369 P CB -0.034 31.648 31.700 -0.031 0.000 0.788 370 I N -0.035 120.498 120.570 -0.062 0.000 2.163 370 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 370 I C 2.811 178.866 176.117 -0.102 0.000 1.085 370 I CA 1.645 62.902 61.300 -0.072 0.000 1.347 370 I CB -0.851 37.109 38.000 -0.065 0.000 1.044 370 I HN -0.034 nan 8.210 nan 0.000 0.408 371 Q N 0.458 120.191 119.800 -0.113 0.000 2.124 371 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 371 Q C 1.825 177.707 176.000 -0.196 0.000 0.977 371 Q CA 1.551 57.266 55.803 -0.146 0.000 0.850 371 Q CB -0.118 28.537 28.738 -0.138 0.000 0.901 371 Q HN 0.471 nan 8.270 nan 0.000 0.429 372 D N 0.709 120.992 120.400 -0.196 0.000 2.123 372 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 372 D C 1.368 177.461 176.300 -0.346 0.000 0.992 372 D CA 1.163 54.974 54.000 -0.315 0.000 0.833 372 D CB -0.209 40.476 40.800 -0.192 0.000 0.954 372 D HN 0.206 nan 8.370 nan 0.000 0.455 373 D N 0.128 120.445 120.400 -0.138 0.000 2.117 373 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 373 D C 2.348 178.613 176.300 -0.058 0.000 0.982 373 D CA 0.302 54.280 54.000 -0.037 0.000 0.828 373 D CB -0.167 40.623 40.800 -0.017 0.000 0.967 373 D HN 0.273 nan 8.370 nan 0.000 0.464 374 I N 0.841 121.336 120.570 -0.125 0.000 2.226 374 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 374 I C 2.647 178.700 176.117 -0.106 0.000 1.100 374 I CA 0.797 62.003 61.300 -0.156 0.000 1.374 374 I CB -0.197 37.661 38.000 -0.236 0.000 1.057 374 I HN -0.054 nan 8.210 nan 0.000 0.413 375 R N 0.655 121.060 120.500 -0.159 0.000 2.081 375 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 375 R C 2.155 178.484 176.300 0.049 0.000 1.131 375 R CA 1.882 57.897 56.100 -0.141 0.000 0.960 375 R CB -0.381 29.739 30.300 -0.301 0.000 0.856 375 R HN 0.482 nan 8.270 nan 0.000 0.436 376 H N -0.660 118.450 119.070 0.066 0.000 2.372 376 H HA 0.075 4.631 4.556 -0.000 0.000 0.301 376 H C 2.148 177.587 175.328 0.185 0.000 1.065 376 H CA 0.760 56.897 56.048 0.149 0.000 1.364 376 H CB 0.098 29.915 29.762 0.092 0.000 1.406 376 H HN 0.408 nan 8.280 nan 0.000 0.521 377 A N 0.912 123.867 122.820 0.226 0.000 1.883 377 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 377 A C 2.184 179.888 177.584 0.200 0.000 1.186 377 A CA 1.966 54.095 52.037 0.154 0.000 0.624 377 A CB -0.572 18.458 19.000 0.051 0.000 0.822 377 A HN 0.461 nan 8.150 nan 0.000 0.444 378 Q N -1.589 118.333 119.800 0.204 0.000 2.172 378 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 378 Q C 1.970 178.240 176.000 0.449 0.000 0.964 378 Q CA 1.117 57.115 55.803 0.326 0.000 0.855 378 Q CB -0.269 28.625 28.738 0.259 0.000 0.918 378 Q HN 0.872 nan 8.270 nan 0.000 0.444 379 W N 1.212 122.635 121.300 0.204 0.000 2.358 379 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 379 W C 1.396 178.003 176.519 0.147 0.000 1.208 379 W CA 1.435 58.875 57.345 0.158 0.000 1.274 379 W CB 0.041 29.577 29.460 0.127 0.000 1.138 379 W HN 0.128 nan 8.180 nan 0.000 0.515 380 R N -0.671 119.808 120.500 -0.035 0.000 2.075 380 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 380 R C 1.959 178.191 176.300 -0.113 0.000 1.126 380 R CA 2.343 58.356 56.100 -0.144 0.000 0.963 380 R CB -1.443 28.890 30.300 0.056 0.000 0.858 380 R HN 0.332 nan 8.270 nan 0.000 0.435 381 W N 1.940 123.175 121.300 -0.108 0.000 2.333 381 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 381 W C 1.669 178.121 176.519 -0.112 0.000 1.215 381 W CA 1.811 59.108 57.345 -0.081 0.000 1.278 381 W CB -0.554 28.883 29.460 -0.038 0.000 1.154 381 W HN 0.042 nan 8.180 nan 0.000 0.486 382 D N 0.170 120.285 120.400 -0.474 0.000 2.104 382 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 382 D C 2.266 178.151 176.300 -0.692 0.000 0.994 382 D CA 1.606 55.107 54.000 -0.832 0.000 0.830 382 D CB -0.598 40.062 40.800 -0.234 0.000 0.959 382 D HN 0.226 nan 8.370 nan 0.000 0.452 383 L N 0.098 120.900 121.223 -0.701 0.000 2.217 383 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 383 L C 2.102 178.735 176.870 -0.395 0.000 1.107 383 L CA 1.133 55.596 54.840 -0.628 0.000 0.783 383 L CB -0.564 40.955 42.059 -0.901 0.000 0.919 383 L HN -0.003 nan 8.230 nan 0.000 0.442 384 A N 0.550 123.141 122.820 -0.382 0.000 1.969 384 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 384 A C 1.662 179.104 177.584 -0.237 0.000 1.169 384 A CA 1.794 53.684 52.037 -0.245 0.000 0.635 384 A CB -0.277 18.611 19.000 -0.185 0.000 0.810 384 A HN 0.569 nan 8.150 nan 0.000 0.445 385 I N -4.950 115.391 120.570 -0.381 0.000 4.338 385 I HA 0.540 4.710 4.170 -0.000 0.000 0.329 385 I C 1.556 177.495 176.117 -0.297 0.000 1.378 385 I CA 0.092 61.213 61.300 -0.299 0.000 1.170 385 I CB -0.170 37.647 38.000 -0.305 0.000 1.206 385 I HN 0.001 nan 8.210 nan 0.000 0.432 386 A N 0.355 122.986 122.820 -0.316 0.000 2.067 386 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 386 A C 1.584 179.085 177.584 -0.138 0.000 1.158 386 A CA 1.106 53.010 52.037 -0.223 0.000 0.661 386 A CB -0.523 18.330 19.000 -0.246 0.000 0.801 386 A HN 0.440 nan 8.150 nan 0.000 0.452 387 S N -0.978 114.670 115.700 -0.086 0.000 2.475 387 S HA 0.343 4.813 4.470 -0.000 0.000 0.281 387 S C 0.481 175.049 174.600 -0.053 0.000 1.198 387 S CA -0.496 57.719 58.200 0.025 0.000 1.063 387 S CB 0.110 63.401 63.200 0.152 0.000 0.972 387 S HN 0.532 nan 8.310 nan 0.000 0.486 388 H N 3.016 122.209 119.070 0.205 0.000 2.556 388 H HA 0.171 4.727 4.556 -0.000 0.000 0.268 388 H C 1.853 177.275 175.328 0.156 0.000 0.996 388 H CA 0.872 57.035 56.048 0.192 0.000 1.157 388 H CB 0.268 30.141 29.762 0.185 0.000 1.355 388 H HN 0.685 nan 8.280 nan 0.000 0.597 389 G N -0.297 108.558 108.800 0.092 0.000 3.126 389 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.224 389 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.224 389 G C 1.376 175.961 174.900 -0.525 0.000 1.142 389 G CA -0.104 44.783 45.100 -0.355 0.000 0.759 389 G HN 0.297 nan 8.290 nan 0.000 0.550 390 I N 1.788 122.291 120.570 -0.111 0.000 2.264 390 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 390 I C 2.524 178.599 176.117 -0.071 0.000 1.111 390 I CA 1.712 62.997 61.300 -0.025 0.000 1.382 390 I CB -0.228 37.797 38.000 0.043 0.000 1.060 390 I HN 0.514 nan 8.210 nan 0.000 0.418 391 H N -1.804 117.261 119.070 -0.009 0.000 2.521 391 H HA -0.076 4.480 4.556 -0.000 0.000 0.286 391 H C 1.854 177.192 175.328 0.017 0.000 1.034 391 H CA 1.540 57.596 56.048 0.014 0.000 1.278 391 H CB -0.596 29.180 29.762 0.022 0.000 1.386 391 H HN 0.426 nan 8.280 nan 0.000 0.567 392 M N 0.072 119.287 119.600 -0.641 0.000 2.556 392 M HA 0.109 4.589 4.480 -0.000 0.000 0.264 392 M C 1.449 177.708 176.300 -0.070 0.000 1.163 392 M CA 1.480 56.590 55.300 -0.317 0.000 1.186 392 M CB -0.046 32.289 32.600 -0.443 0.000 1.321 392 M HN 0.348 nan 8.290 nan 0.000 0.485 393 H N -0.428 118.623 119.070 -0.031 0.000 2.372 393 H HA 0.441 4.997 4.556 -0.000 0.000 0.301 393 H C 0.126 175.503 175.328 0.081 0.000 1.065 393 H CA 0.464 56.558 56.048 0.076 0.000 1.364 393 H CB 0.240 30.069 29.762 0.112 0.000 1.406 393 H HN 0.424 nan 8.280 nan 0.000 0.521 394 A N 0.434 123.351 122.820 0.161 0.000 3.200 394 A HA 0.162 4.482 4.320 -0.000 0.000 0.274 394 A C -2.085 175.534 177.584 0.059 0.000 1.220 394 A CA -0.887 51.201 52.037 0.086 0.000 0.904 394 A CB 0.431 19.465 19.000 0.058 0.000 1.415 394 A HN 0.013 nan 8.150 nan 0.000 0.630 395 P HA -0.225 nan 4.420 nan 0.000 0.216 395 P C 1.211 178.538 177.300 0.045 0.000 1.150 395 P CA 1.886 65.024 63.100 0.063 0.000 0.837 395 P CB 0.270 32.017 31.700 0.077 0.000 0.786 396 E N 0.455 120.674 120.200 0.032 0.000 2.152 396 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 396 E C 1.809 178.416 176.600 0.011 0.000 0.983 396 E CA 1.133 57.544 56.400 0.019 0.000 0.818 396 E CB -1.048 28.658 29.700 0.009 0.000 0.758 396 E HN 0.168 nan 8.360 nan 0.000 0.467 397 E N 0.936 121.141 120.200 0.007 0.000 2.150 397 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 397 E C 2.045 178.644 176.600 -0.001 0.000 0.985 397 E CA 1.145 57.544 56.400 -0.002 0.000 0.814 397 E CB -0.504 29.192 29.700 -0.008 0.000 0.752 397 E HN 0.497 nan 8.360 nan 0.000 0.466 398 G N 0.964 109.770 108.800 0.010 0.000 2.418 398 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 398 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 398 G C 1.754 176.660 174.900 0.010 0.000 1.158 398 G CA 0.528 45.630 45.100 0.004 0.000 0.771 398 G HN 0.195 nan 8.290 nan 0.000 0.545 399 L N -0.325 120.912 121.223 0.023 0.000 2.056 399 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 399 L C 2.918 179.802 176.870 0.022 0.000 1.078 399 L CA 1.151 56.008 54.840 0.028 0.000 0.749 399 L CB -0.359 41.718 42.059 0.029 0.000 0.901 399 L HN 0.162 nan 8.230 nan 0.000 0.433 400 R N 0.218 120.727 120.500 0.014 0.000 2.070 400 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 400 R C 2.392 178.699 176.300 0.012 0.000 1.137 400 R CA 1.690 57.796 56.100 0.011 0.000 0.945 400 R CB -0.186 30.116 30.300 0.005 0.000 0.845 400 R HN 0.253 nan 8.270 nan 0.000 0.430 401 M N 0.498 120.098 119.600 0.000 0.000 2.080 401 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 401 M C 2.346 178.657 176.300 0.018 0.000 1.068 401 M CA 1.739 57.034 55.300 -0.008 0.000 1.109 401 M CB -0.374 32.193 32.600 -0.055 0.000 1.342 401 M HN 0.227 nan 8.290 nan 0.000 0.405 402 L N -0.441 120.800 121.223 0.031 0.000 2.042 402 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 402 L C 2.722 179.633 176.870 0.069 0.000 1.076 402 L CA 1.393 56.278 54.840 0.076 0.000 0.749 402 L CB -1.319 40.792 42.059 0.085 0.000 0.893 402 L HN 0.433 nan 8.230 nan 0.000 0.432 403 G N -0.288 108.540 108.800 0.047 0.000 2.440 403 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 403 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 403 G C 1.682 176.605 174.900 0.039 0.000 1.154 403 G CA 1.430 46.553 45.100 0.039 0.000 0.767 403 G HN 0.471 nan 8.290 nan 0.000 0.552 404 T N -1.199 113.379 114.554 0.040 0.000 2.951 404 T HA 0.313 4.663 4.350 -0.000 0.000 0.268 404 T C 2.515 177.252 174.700 0.062 0.000 1.073 404 T CA 1.466 63.592 62.100 0.043 0.000 1.134 404 T CB -0.186 68.706 68.868 0.039 0.000 0.884 404 T HN 0.325 nan 8.240 nan 0.000 0.479 405 A N 1.449 124.316 122.820 0.077 0.000 1.933 405 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 405 A C 2.335 179.964 177.584 0.074 0.000 1.175 405 A CA 1.822 53.922 52.037 0.104 0.000 0.628 405 A CB -0.761 18.334 19.000 0.159 0.000 0.814 405 A HN 0.509 nan 8.150 nan 0.000 0.444 406 M N 0.025 119.660 119.600 0.058 0.000 2.254 406 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 406 M C 1.527 177.842 176.300 0.025 0.000 1.066 406 M CA 2.164 57.484 55.300 0.034 0.000 1.123 406 M CB -0.383 32.237 32.600 0.033 0.000 1.388 406 M HN 0.462 nan 8.290 nan 0.000 0.425 407 D N -0.297 120.121 120.400 0.031 0.000 2.117 407 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 407 D C 1.711 178.028 176.300 0.028 0.000 0.987 407 D CA 1.306 55.321 54.000 0.025 0.000 0.829 407 D CB 0.129 40.945 40.800 0.027 0.000 0.961 407 D HN 0.166 nan 8.370 nan 0.000 0.460 408 K N 0.132 120.559 120.400 0.044 0.000 2.103 408 K HA 0.094 4.414 4.320 -0.000 0.000 0.204 408 K C 2.085 178.698 176.600 0.021 0.000 1.052 408 K CA 0.912 57.230 56.287 0.052 0.000 0.945 408 K CB -0.506 32.054 32.500 0.100 0.000 0.722 408 K HN 0.214 nan 8.250 nan 0.000 0.443 409 A N 1.530 124.355 122.820 0.008 0.000 1.933 409 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 409 A C 2.393 179.962 177.584 -0.025 0.000 1.175 409 A CA 1.889 53.910 52.037 -0.027 0.000 0.628 409 A CB -0.504 18.474 19.000 -0.037 0.000 0.814 409 A HN 0.273 nan 8.150 nan 0.000 0.444 410 A N 0.293 123.107 122.820 -0.010 0.000 1.877 410 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 410 A C 1.804 179.379 177.584 -0.014 0.000 1.186 410 A CA 1.929 53.959 52.037 -0.012 0.000 0.620 410 A CB -0.641 18.356 19.000 -0.004 0.000 0.822 410 A HN 0.458 nan 8.150 nan 0.000 0.443 411 D N 0.080 120.476 120.400 -0.007 0.000 2.097 411 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 411 D C 2.284 178.572 176.300 -0.020 0.000 0.989 411 D CA 1.563 55.559 54.000 -0.008 0.000 0.827 411 D CB -0.588 40.216 40.800 0.006 0.000 0.966 411 D HN 0.415 nan 8.370 nan 0.000 0.456 412 A N 1.291 124.094 122.820 -0.028 0.000 1.873 412 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 412 A C 2.194 179.749 177.584 -0.049 0.000 1.193 412 A CA 1.738 53.746 52.037 -0.049 0.000 0.629 412 A CB -0.553 18.402 19.000 -0.076 0.000 0.826 412 A HN 0.168 nan 8.150 nan 0.000 0.447 413 R N -1.493 118.980 120.500 -0.045 0.000 2.115 413 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 413 R C 2.175 178.451 176.300 -0.040 0.000 1.100 413 R CA 1.449 57.524 56.100 -0.042 0.000 0.980 413 R CB -0.544 29.733 30.300 -0.038 0.000 0.875 413 R HN 0.520 nan 8.270 nan 0.000 0.445 414 T N 1.176 115.709 114.554 -0.034 0.000 2.821 414 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 414 T C 1.571 176.253 174.700 -0.031 0.000 1.046 414 T CA 1.187 63.268 62.100 -0.031 0.000 1.139 414 T CB 0.050 68.903 68.868 -0.024 0.000 0.871 414 T HN 0.243 nan 8.240 nan 0.000 0.454 415 K N 0.651 121.033 120.400 -0.030 0.000 2.148 415 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 415 K C 2.155 178.735 176.600 -0.034 0.000 1.050 415 K CA 0.777 57.046 56.287 -0.030 0.000 0.942 415 K CB -0.225 32.257 32.500 -0.030 0.000 0.724 415 K HN 0.259 nan 8.250 nan 0.000 0.446 416 L N 0.588 121.788 121.223 -0.039 0.000 2.056 416 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 416 L C 2.560 179.404 176.870 -0.043 0.000 1.078 416 L CA 1.136 55.952 54.840 -0.040 0.000 0.749 416 L CB -0.508 41.528 42.059 -0.039 0.000 0.901 416 L HN 0.191 nan 8.230 nan 0.000 0.433 417 A N 0.004 122.797 122.820 -0.046 0.000 1.908 417 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 417 A C 2.390 179.947 177.584 -0.045 0.000 1.181 417 A CA 1.589 53.594 52.037 -0.053 0.000 0.627 417 A CB -0.468 18.501 19.000 -0.052 0.000 0.818 417 A HN 0.327 nan 8.150 nan 0.000 0.445 418 R N -0.889 119.589 120.500 -0.036 0.000 2.075 418 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 418 R C 2.211 178.493 176.300 -0.029 0.000 1.126 418 R CA 1.217 57.299 56.100 -0.030 0.000 0.963 418 R CB -0.516 29.770 30.300 -0.025 0.000 0.858 418 R HN 0.537 nan 8.270 nan 0.000 0.435 419 L N 1.044 122.249 121.223 -0.031 0.000 1.989 419 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 419 L C 2.243 179.095 176.870 -0.029 0.000 1.071 419 L CA 1.587 56.410 54.840 -0.028 0.000 0.749 419 L CB -0.274 41.767 42.059 -0.029 0.000 0.890 419 L HN 0.265 nan 8.230 nan 0.000 0.431 420 L N -0.497 120.703 121.223 -0.039 0.000 2.079 420 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 420 L C 2.817 179.662 176.870 -0.043 0.000 1.081 420 L CA 1.127 55.939 54.840 -0.047 0.000 0.752 420 L CB -0.734 41.279 42.059 -0.077 0.000 0.896 420 L HN 0.320 nan 8.230 nan 0.000 0.433 421 A N 0.205 123.001 122.820 -0.040 0.000 1.908 421 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 421 A C 2.395 179.968 177.584 -0.017 0.000 1.181 421 A CA 2.286 54.306 52.037 -0.029 0.000 0.627 421 A CB -1.058 17.927 19.000 -0.026 0.000 0.818 421 A HN 0.524 nan 8.150 nan 0.000 0.445 422 T N -3.571 110.972 114.554 -0.017 0.000 3.098 422 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 422 T C 1.283 175.978 174.700 -0.008 0.000 1.145 422 T CA 1.577 63.669 62.100 -0.012 0.000 1.092 422 T CB -0.120 68.741 68.868 -0.013 0.000 0.908 422 T HN 0.235 nan 8.240 nan 0.000 0.526 423 K N 0.382 120.777 120.400 -0.009 0.000 2.372 423 K HA 0.470 4.790 4.320 -0.000 0.000 0.200 423 K C 1.396 177.999 176.600 0.005 0.000 1.022 423 K CA 0.391 56.676 56.287 -0.003 0.000 1.125 423 K CB 0.056 32.553 32.500 -0.005 0.000 0.855 423 K HN 0.437 nan 8.250 nan 0.000 0.524 424 G N 0.662 109.464 108.800 0.004 0.000 2.157 424 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 424 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 424 G C -0.008 174.910 174.900 0.030 0.000 0.979 424 G CA -0.031 45.079 45.100 0.016 0.000 0.650 424 G HN 0.252 nan 8.290 nan 0.000 0.529 425 I N 1.288 121.861 120.570 0.006 0.000 2.354 425 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 425 I C 1.207 177.280 176.117 -0.073 0.000 0.989 425 I CA 0.208 61.498 61.300 -0.016 0.000 1.188 425 I CB 1.987 39.932 38.000 -0.091 0.000 1.342 425 I HN 0.226 nan 8.210 nan 0.000 0.457 426 T N 0.483 115.013 114.554 -0.040 0.000 3.192 426 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 426 T C 0.338 175.022 174.700 -0.027 0.000 0.947 426 T CA -0.352 61.724 62.100 -0.041 0.000 0.916 426 T CB -0.267 68.607 68.868 0.010 0.000 1.169 426 T HN 0.591 nan 8.240 nan 0.000 0.540 427 H N 0.261 119.325 119.070 -0.010 0.000 2.509 427 H HA 0.547 5.103 4.556 -0.000 0.000 0.359 427 H C -0.410 174.909 175.328 -0.016 0.000 1.253 427 H CA -0.565 55.475 56.048 -0.013 0.000 1.373 427 H CB 0.889 30.645 29.762 -0.010 0.000 1.555 427 H HN 0.249 nan 8.280 nan 0.000 0.586 428 E N 0.942 121.168 120.200 0.044 0.000 2.344 428 E HA 0.093 4.443 4.350 -0.000 0.000 0.270 428 E C -0.418 176.201 176.600 0.032 0.000 1.021 428 E CA -0.628 55.761 56.400 -0.018 0.000 0.887 428 E CB 0.442 30.134 29.700 -0.013 0.000 0.997 428 E HN 0.304 nan 8.360 nan 0.000 0.429 429 I N 4.191 124.746 120.570 -0.024 0.000 2.556 429 I HA -0.061 4.108 4.170 -0.000 0.000 0.284 429 I C 0.467 176.632 176.117 0.079 0.000 1.114 429 I CA 0.506 61.834 61.300 0.047 0.000 1.418 429 I CB 0.797 38.826 38.000 0.049 0.000 1.394 429 I HN 0.445 nan 8.210 nan 0.000 0.552 430 Q N 5.185 125.027 119.800 0.070 0.000 2.241 430 Q HA 0.522 4.862 4.340 -0.000 0.000 0.254 430 Q C -0.856 175.090 176.000 -0.089 0.000 0.917 430 Q CA -0.330 55.483 55.803 0.016 0.000 0.919 430 Q CB 1.149 29.896 28.738 0.015 0.000 1.237 430 Q HN 0.349 nan 8.270 nan 0.000 0.434 431 I N 4.591 125.066 120.570 -0.158 0.000 2.437 431 I HA 0.404 4.574 4.170 -0.000 0.000 0.298 431 I C -1.786 174.098 176.117 -0.390 0.000 0.984 431 I CA -2.476 58.560 61.300 -0.439 0.000 1.214 431 I CB 0.627 38.388 38.000 -0.397 0.000 1.365 431 I HN 0.586 nan 8.210 nan 0.000 0.469 432 P HA 0.047 nan 4.420 nan 0.000 0.271 432 P C -0.495 176.690 177.300 -0.192 0.000 1.244 432 P CA -0.330 62.608 63.100 -0.271 0.000 0.793 432 P CB 0.377 31.942 31.700 -0.225 0.000 0.984 433 D N 1.347 121.684 120.400 -0.106 0.000 2.363 433 D HA 0.007 4.646 4.640 -0.000 0.000 0.263 433 D C 0.285 176.552 176.300 -0.055 0.000 1.258 433 D CA 0.067 54.024 54.000 -0.071 0.000 0.907 433 D CB -0.265 40.510 40.800 -0.042 0.000 1.107 433 D HN 0.326 nan 8.370 nan 0.000 0.495 434 I N 1.045 121.581 120.570 -0.056 0.000 3.531 434 I HA 0.173 4.343 4.170 -0.000 0.000 0.341 434 I C 0.942 177.049 176.117 -0.015 0.000 1.550 434 I CA -0.543 60.743 61.300 -0.024 0.000 1.087 434 I CB 0.153 38.145 38.000 -0.015 0.000 1.408 434 I HN 0.138 nan 8.210 nan 0.000 0.484 435 S N 0.028 115.719 115.700 -0.016 0.000 2.481 435 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 435 S C 1.081 175.683 174.600 0.002 0.000 0.996 435 S CA 0.722 58.916 58.200 -0.009 0.000 0.942 435 S CB -0.747 62.447 63.200 -0.010 0.000 0.768 435 S HN 0.731 nan 8.310 nan 0.000 0.520 436 T N -1.984 112.574 114.554 0.007 0.000 2.916 436 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 436 T C 0.438 175.154 174.700 0.026 0.000 1.064 436 T CA -0.964 61.145 62.100 0.016 0.000 1.011 436 T CB 2.124 71.000 68.868 0.014 0.000 1.152 436 T HN 0.012 nan 8.240 nan 0.000 0.510 437 K N 0.203 120.624 120.400 0.035 0.000 2.032 437 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 437 K C 1.897 178.523 176.600 0.043 0.000 1.048 437 K CA 2.050 58.366 56.287 0.048 0.000 0.927 437 K CB -0.266 32.267 32.500 0.055 0.000 0.712 437 K HN 0.670 nan 8.250 nan 0.000 0.441 438 E N 1.042 121.261 120.200 0.033 0.000 2.106 438 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 438 E C 1.680 178.297 176.600 0.028 0.000 0.984 438 E CA 1.597 58.014 56.400 0.029 0.000 0.806 438 E CB 0.097 29.810 29.700 0.021 0.000 0.750 438 E HN 0.297 nan 8.360 nan 0.000 0.458 439 K N -0.158 120.257 120.400 0.024 0.000 2.026 439 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 439 K C 2.189 178.809 176.600 0.033 0.000 1.048 439 K CA 1.209 57.509 56.287 0.021 0.000 0.929 439 K CB -0.278 32.228 32.500 0.010 0.000 0.713 439 K HN 0.179 nan 8.250 nan 0.000 0.439 440 A N 1.609 124.452 122.820 0.039 0.000 1.908 440 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 440 A C 2.067 179.692 177.584 0.069 0.000 1.181 440 A CA 1.521 53.593 52.037 0.059 0.000 0.627 440 A CB -0.508 18.526 19.000 0.057 0.000 0.818 440 A HN 0.335 nan 8.150 nan 0.000 0.445 441 Q N -0.777 119.058 119.800 0.058 0.000 2.119 441 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 441 Q C 2.300 178.330 176.000 0.050 0.000 0.972 441 Q CA 1.611 57.448 55.803 0.057 0.000 0.847 441 Q CB -0.208 28.561 28.738 0.051 0.000 0.903 441 Q HN 0.800 nan 8.270 nan 0.000 0.433 442 Q N 0.173 119.999 119.800 0.043 0.000 2.119 442 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 442 Q C 2.073 178.102 176.000 0.049 0.000 0.972 442 Q CA 1.175 57.002 55.803 0.038 0.000 0.847 442 Q CB -0.180 28.575 28.738 0.029 0.000 0.903 442 Q HN 0.341 nan 8.270 nan 0.000 0.433 443 A N 1.500 124.357 122.820 0.062 0.000 2.070 443 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 443 A C 1.937 179.590 177.584 0.115 0.000 1.159 443 A CA 1.090 53.179 52.037 0.088 0.000 0.656 443 A CB -0.620 18.442 19.000 0.103 0.000 0.800 443 A HN 0.556 nan 8.150 nan 0.000 0.453 444 I N -5.793 114.833 120.570 0.093 0.000 3.976 444 I HA 0.553 4.723 4.170 -0.000 0.000 0.337 444 I C 0.958 177.109 176.117 0.056 0.000 1.359 444 I CA 0.471 61.817 61.300 0.076 0.000 1.098 444 I CB 0.214 38.249 38.000 0.058 0.000 1.027 444 I HN 0.274 nan 8.210 nan 0.000 0.394 445 G N 1.639 110.470 108.800 0.052 0.000 2.134 445 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 445 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 445 G C -0.402 174.517 174.900 0.033 0.000 0.993 445 G CA -0.415 44.709 45.100 0.040 0.000 0.669 445 G HN 0.212 nan 8.290 nan 0.000 0.519 446 L N 1.275 122.518 121.223 0.033 0.000 2.305 446 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 446 L C 0.466 177.348 176.870 0.020 0.000 1.085 446 L CA -0.988 53.867 54.840 0.025 0.000 0.813 446 L CB 1.310 43.386 42.059 0.028 0.000 1.157 446 L HN 0.214 nan 8.230 nan 0.000 0.436 447 N N 4.002 122.710 118.700 0.013 0.000 2.868 447 N HA 0.040 4.780 4.740 -0.000 0.000 0.252 447 N C 0.874 176.389 175.510 0.008 0.000 1.130 447 N CA -0.235 52.822 53.050 0.011 0.000 1.026 447 N CB 0.459 38.951 38.487 0.009 0.000 1.335 447 N HN 0.444 nan 8.380 nan 0.000 0.516 448 M N 0.740 120.347 119.600 0.011 0.000 2.117 448 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 448 M C 1.458 177.762 176.300 0.006 0.000 1.065 448 M CA 1.323 56.628 55.300 0.008 0.000 1.114 448 M CB -0.604 32.004 32.600 0.013 0.000 1.361 448 M HN 0.393 nan 8.290 nan 0.000 0.408 449 E N 0.077 120.281 120.200 0.008 0.000 2.058 449 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 449 E C 1.946 178.550 176.600 0.006 0.000 0.997 449 E CA 1.335 57.739 56.400 0.007 0.000 0.801 449 E CB -0.660 29.045 29.700 0.008 0.000 0.746 449 E HN 0.477 nan 8.360 nan 0.000 0.450 450 Q N 1.133 120.936 119.800 0.006 0.000 2.077 450 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 450 Q C 2.179 178.180 176.000 0.001 0.000 0.989 450 Q CA 1.460 57.265 55.803 0.005 0.000 0.853 450 Q CB -0.537 28.203 28.738 0.004 0.000 0.907 450 Q HN 0.365 nan 8.270 nan 0.000 0.418 451 I N 0.030 120.598 120.570 -0.004 0.000 2.179 451 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 451 I C 2.243 178.354 176.117 -0.010 0.000 1.088 451 I CA 1.521 62.813 61.300 -0.014 0.000 1.357 451 I CB -0.285 37.702 38.000 -0.021 0.000 1.051 451 I HN 0.201 nan 8.210 nan 0.000 0.409 452 K N 0.791 121.189 120.400 -0.002 0.000 2.147 452 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 452 K C 2.237 178.845 176.600 0.013 0.000 1.049 452 K CA 1.354 57.643 56.287 0.004 0.000 0.936 452 K CB -0.220 32.283 32.500 0.005 0.000 0.722 452 K HN 0.317 nan 8.250 nan 0.000 0.446 453 A N 1.901 124.729 122.820 0.012 0.000 1.855 453 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 453 A C 1.933 179.533 177.584 0.027 0.000 1.191 453 A CA 1.440 53.488 52.037 0.018 0.000 0.613 453 A CB -0.420 18.588 19.000 0.014 0.000 0.829 453 A HN 0.272 nan 8.150 nan 0.000 0.442 454 E N -0.561 119.652 120.200 0.022 0.000 2.070 454 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 454 E C 2.109 178.746 176.600 0.061 0.000 1.004 454 E CA 1.665 58.084 56.400 0.031 0.000 0.805 454 E CB -0.139 29.565 29.700 0.006 0.000 0.744 454 E HN 0.499 nan 8.360 nan 0.000 0.451 455 K N 1.055 121.482 120.400 0.046 0.000 2.057 455 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 455 K C 2.129 178.817 176.600 0.147 0.000 1.050 455 K CA 1.335 57.675 56.287 0.090 0.000 0.935 455 K CB -0.144 32.379 32.500 0.038 0.000 0.715 455 K HN -0.106 nan 8.250 nan 0.000 0.439 456 Q N 0.954 120.803 119.800 0.082 0.000 2.124 456 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 456 Q C 1.479 177.512 176.000 0.055 0.000 0.977 456 Q CA 2.196 58.035 55.803 0.060 0.000 0.850 456 Q CB -0.612 28.146 28.738 0.033 0.000 0.901 456 Q HN 0.494 nan 8.270 nan 0.000 0.429 457 D N -1.278 119.161 120.400 0.065 0.000 2.117 457 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 457 D C 1.573 177.908 176.300 0.058 0.000 0.987 457 D CA 1.210 55.241 54.000 0.051 0.000 0.829 457 D CB -0.320 40.514 40.800 0.057 0.000 0.961 457 D HN 0.332 nan 8.370 nan 0.000 0.460 458 F N 0.727 120.651 119.950 -0.044 0.000 2.102 458 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 458 F C 1.955 177.690 175.800 -0.107 0.000 1.105 458 F CA 1.344 59.298 58.000 -0.076 0.000 1.239 458 F CB -0.289 38.686 39.000 -0.043 0.000 0.991 458 F HN 0.004 nan 8.300 nan 0.000 0.474 459 I N 0.362 120.873 120.570 -0.099 0.000 2.226 459 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 459 I C 2.294 178.275 176.117 -0.228 0.000 1.100 459 I CA 1.538 62.710 61.300 -0.213 0.000 1.374 459 I CB -0.513 37.492 38.000 0.008 0.000 1.057 459 I HN 0.095 nan 8.210 nan 0.000 0.413 460 K N -0.120 120.202 120.400 -0.129 0.000 2.155 460 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 460 K C 2.127 178.641 176.600 -0.143 0.000 1.052 460 K CA 1.934 58.161 56.287 -0.101 0.000 0.948 460 K CB -0.118 32.352 32.500 -0.051 0.000 0.728 460 K HN 0.484 nan 8.250 nan 0.000 0.448 461 T N -2.563 111.878 114.554 -0.188 0.000 3.056 461 T HA 0.057 4.407 4.350 -0.000 0.000 0.241 461 T C 1.976 176.501 174.700 -0.290 0.000 1.006 461 T CA 0.091 62.081 62.100 -0.182 0.000 1.115 461 T CB -0.101 68.700 68.868 -0.111 0.000 0.939 461 T HN -0.121 nan 8.240 nan 0.000 0.462 462 V N 1.622 121.239 119.914 -0.494 0.000 2.407 462 V HA 0.111 4.231 4.120 -0.000 0.000 0.245 462 V C 2.706 178.260 176.094 -0.901 0.000 1.041 462 V CA 1.223 63.093 62.300 -0.717 0.000 1.040 462 V CB -0.606 30.638 31.823 -0.964 0.000 0.671 462 V HN 0.455 nan 8.190 nan 0.000 0.455 463 I N 0.864 120.891 120.570 -0.905 0.000 2.163 463 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 463 I C -0.101 175.884 176.117 -0.220 0.000 1.085 463 I CA 1.650 62.603 61.300 -0.578 0.000 1.347 463 I CB -1.473 36.317 38.000 -0.350 0.000 1.044 463 I HN 0.363 nan 8.210 nan 0.000 0.408 464 P HA -0.167 nan 4.420 nan 0.000 0.222 464 P C 1.382 178.659 177.300 -0.038 0.000 1.147 464 P CA 1.380 64.437 63.100 -0.073 0.000 0.790 464 P CB -0.073 31.584 31.700 -0.072 0.000 0.780 465 Q N -1.578 118.170 119.800 -0.086 0.000 2.079 465 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 465 Q C 2.143 178.230 176.000 0.145 0.000 0.974 465 Q CA 1.212 57.014 55.803 -0.002 0.000 0.840 465 Q CB -0.382 28.331 28.738 -0.041 0.000 0.898 465 Q HN 0.257 nan 8.270 nan 0.000 0.430 466 W N 1.508 122.767 121.300 -0.067 0.000 2.335 466 W HA -0.163 4.497 4.660 -0.000 0.000 0.311 466 W C 1.842 178.324 176.519 -0.062 0.000 1.213 466 W CA 1.113 58.416 57.345 -0.070 0.000 1.274 466 W CB -0.726 28.688 29.460 -0.077 0.000 1.148 466 W HN 0.288 nan 8.180 nan 0.000 0.498 467 E N -0.454 119.859 120.200 0.188 0.000 2.150 467 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 467 E C 1.844 178.478 176.600 0.056 0.000 0.985 467 E CA 1.337 57.795 56.400 0.097 0.000 0.814 467 E CB -0.235 29.512 29.700 0.078 0.000 0.752 467 E HN 0.079 nan 8.360 nan 0.000 0.466 468 E N 1.395 121.627 120.200 0.053 0.000 2.106 468 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 468 E C 1.974 178.589 176.600 0.026 0.000 0.984 468 E CA 1.225 57.644 56.400 0.031 0.000 0.806 468 E CB -0.006 29.709 29.700 0.024 0.000 0.750 468 E HN 0.196 nan 8.360 nan 0.000 0.458 469 Q N -0.675 119.149 119.800 0.041 0.000 2.050 469 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 469 Q C 2.092 178.084 176.000 -0.013 0.000 0.980 469 Q CA 1.479 57.291 55.803 0.016 0.000 0.840 469 Q CB -0.246 28.507 28.738 0.026 0.000 0.898 469 Q HN 0.374 nan 8.270 nan 0.000 0.424 470 A N 1.092 123.901 122.820 -0.020 0.000 1.940 470 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 470 A C 1.993 179.560 177.584 -0.029 0.000 1.176 470 A CA 1.546 53.556 52.037 -0.044 0.000 0.631 470 A CB -0.486 18.484 19.000 -0.050 0.000 0.814 470 A HN 0.316 nan 8.150 nan 0.000 0.446 471 R N -0.748 119.746 120.500 -0.011 0.000 2.073 471 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 471 R C 2.097 178.388 176.300 -0.015 0.000 1.134 471 R CA 1.552 57.647 56.100 -0.009 0.000 0.952 471 R CB -0.306 29.994 30.300 0.001 0.000 0.850 471 R HN 0.270 nan 8.270 nan 0.000 0.433 472 K N 0.719 121.111 120.400 -0.013 0.000 2.103 472 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 472 K C 1.429 178.015 176.600 -0.024 0.000 1.048 472 K CA 1.258 57.536 56.287 -0.015 0.000 0.930 472 K CB -0.238 32.256 32.500 -0.011 0.000 0.716 472 K HN 0.133 nan 8.250 nan 0.000 0.444 473 N N -0.369 118.313 118.700 -0.031 0.000 2.461 473 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 473 N C 0.577 176.061 175.510 -0.043 0.000 1.134 473 N CA 0.946 53.972 53.050 -0.041 0.000 0.878 473 N CB 0.623 39.078 38.487 -0.053 0.000 0.972 473 N HN 0.330 nan 8.380 nan 0.000 0.456 474 G N 0.772 109.550 108.800 -0.038 0.000 2.153 474 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 474 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 474 G C 0.825 175.697 174.900 -0.046 0.000 0.994 474 G CA 0.371 45.447 45.100 -0.039 0.000 0.698 474 G HN 0.392 nan 8.290 nan 0.000 0.521 475 L N -1.615 119.577 121.223 -0.052 0.000 2.313 475 L HA 0.363 4.703 4.340 -0.000 0.000 0.214 475 L C 1.116 177.960 176.870 -0.044 0.000 1.119 475 L CA 0.482 55.285 54.840 -0.061 0.000 0.809 475 L CB -0.008 42.000 42.059 -0.085 0.000 0.933 475 L HN 0.319 nan 8.230 nan 0.000 0.449 476 L N -0.876 120.329 121.223 -0.030 0.000 2.386 476 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 476 L C 0.130 176.999 176.870 -0.003 0.000 0.993 476 L CA -0.480 54.355 54.840 -0.009 0.000 0.819 476 L CB 1.945 44.004 42.059 -0.001 0.000 1.294 476 L HN -0.091 nan 8.230 nan 0.000 0.414 477 S N 3.058 118.765 115.700 0.010 0.000 2.549 477 S HA 0.317 4.787 4.470 -0.000 0.000 0.283 477 S C 0.126 174.731 174.600 0.009 0.000 1.320 477 S CA -0.168 58.035 58.200 0.006 0.000 1.058 477 S CB 0.693 63.905 63.200 0.019 0.000 0.882 477 S HN 0.741 nan 8.310 nan 0.000 0.498 478 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 478 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 478 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 478 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 478 Q HN 0.000 nan 8.270 nan 0.000 0.481