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_A 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 0.000 176.085 176.094 -0.016 0.000 1.182 38 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 38 V CB 0.000 31.775 31.823 -0.079 0.000 1.184 39 E N 4.676 124.903 120.200 0.045 0.000 2.035 39 E HA 0.792 5.142 4.350 0.000 0.000 0.271 39 E C 0.641 177.296 176.600 0.091 0.000 0.953 39 E CA 0.365 56.801 56.400 0.060 0.000 0.777 39 E CB 1.304 31.063 29.700 0.099 0.000 1.104 39 E HN 1.177 nan 8.360 nan 0.000 0.408 40 A N 5.207 128.039 122.820 0.020 0.000 2.218 40 A HA 0.075 4.396 4.320 0.000 0.000 0.209 40 A C 0.456 178.067 177.584 0.045 0.000 1.168 40 A CA 0.125 52.177 52.037 0.025 0.000 0.804 40 A CB -0.001 18.988 19.000 -0.018 0.000 0.834 40 A HN 0.427 nan 8.150 nan 0.000 0.482 41 K N 1.778 122.188 120.400 0.017 0.000 2.219 41 K HA 0.157 4.478 4.320 0.000 0.000 0.280 41 K C -0.025 176.595 176.600 0.034 0.000 1.104 41 K CA -0.436 55.860 56.287 0.015 0.000 0.925 41 K CB 0.367 32.843 32.500 -0.040 0.000 1.261 41 K HN 0.291 nan 8.250 nan 0.000 0.445 42 N N 2.720 121.491 118.700 0.119 0.000 2.149 42 N HA -0.199 4.542 4.740 0.000 0.000 0.188 42 N C 0.916 176.541 175.510 0.192 0.000 1.019 42 N CA 1.433 54.573 53.050 0.149 0.000 0.857 42 N CB 0.160 38.589 38.487 -0.098 0.000 0.997 42 N HN 0.521 nan 8.380 nan 0.000 0.426 43 E N 0.442 120.738 120.200 0.160 0.000 2.136 43 E HA -0.196 4.154 4.350 0.000 0.000 0.202 43 E C 1.805 178.264 176.600 -0.235 0.000 1.019 43 E CA 1.841 58.199 56.400 -0.071 0.000 0.819 43 E CB -0.559 29.127 29.700 -0.023 0.000 0.739 43 E HN 0.310 nan 8.360 nan 0.000 0.458 44 T N 0.145 114.539 114.554 -0.266 0.000 2.718 44 T HA -0.225 4.125 4.350 0.000 0.000 0.266 44 T C 1.047 175.435 174.700 -0.520 0.000 1.033 44 T CA 1.615 63.425 62.100 -0.483 0.000 1.151 44 T CB -0.350 68.048 68.868 -0.783 0.000 0.853 44 T HN 0.155 nan 8.240 nan 0.000 0.466 45 F N 0.148 120.038 119.950 -0.100 0.000 2.695 45 F HA 0.536 5.064 4.527 0.000 0.000 0.303 45 F C 2.093 177.797 175.800 -0.160 0.000 1.091 45 F CA -0.468 57.512 58.000 -0.033 0.000 1.300 45 F CB -0.515 38.560 39.000 0.125 0.000 1.071 45 F HN 0.078 nan 8.300 nan 0.000 0.578 46 A N 1.036 123.656 122.820 -0.334 0.000 1.908 46 A HA -0.108 4.212 4.320 0.000 0.000 0.218 46 A C -0.161 177.266 177.584 -0.261 0.000 1.181 46 A CA 1.665 53.332 52.037 -0.617 0.000 0.627 46 A CB -1.734 16.554 19.000 -1.187 0.000 0.818 46 A HN 0.202 nan 8.150 nan 0.000 0.445 47 P HA -0.126 nan 4.420 nan 0.000 0.215 47 P C 1.559 178.743 177.300 -0.193 0.000 1.157 47 P CA 1.036 64.032 63.100 -0.175 0.000 0.863 47 P CB -0.027 31.576 31.700 -0.163 0.000 0.787 48 Q N -1.247 118.395 119.800 -0.263 0.000 2.167 48 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 48 Q C 0.397 176.035 176.000 -0.603 0.000 0.970 48 Q CA 1.464 56.967 55.803 -0.501 0.000 0.855 48 Q CB -0.511 27.771 28.738 -0.760 0.000 0.911 48 Q HN 0.571 nan 8.270 nan 0.000 0.438 49 H N -0.732 118.268 119.070 -0.117 0.000 2.535 49 H HA 0.140 4.696 4.556 0.000 0.000 0.232 49 H C -1.649 173.625 175.328 -0.091 0.000 1.405 49 H CA -1.369 54.586 56.048 -0.155 0.000 1.224 49 H CB 0.827 30.454 29.762 -0.225 0.000 1.763 49 H HN 0.062 nan 8.280 nan 0.000 0.529 50 P HA -0.208 nan 4.420 nan 0.000 0.216 50 P C 0.687 177.979 177.300 -0.014 0.000 1.150 50 P CA 1.333 64.440 63.100 0.011 0.000 0.837 50 P CB 0.668 32.344 31.700 -0.041 0.000 0.786 51 D N -0.458 119.832 120.400 -0.184 0.000 2.149 51 D HA -0.106 4.534 4.640 0.000 0.000 0.201 51 D C 2.162 178.313 176.300 -0.248 0.000 0.972 51 D CA 1.067 54.801 54.000 -0.443 0.000 0.835 51 D CB -0.231 39.891 40.800 -1.130 0.000 0.966 51 D HN 0.200 nan 8.370 nan 0.000 0.476 52 Q N -0.186 119.519 119.800 -0.159 0.000 2.020 52 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 52 Q C 2.000 177.992 176.000 -0.013 0.000 0.974 52 Q CA 0.784 56.466 55.803 -0.201 0.000 0.829 52 Q CB -0.721 27.715 28.738 -0.504 0.000 0.894 52 Q HN 0.340 nan 8.270 nan 0.000 0.433 53 Y N 1.009 121.289 120.300 -0.034 0.000 2.069 53 Y HA -0.286 4.265 4.550 0.000 0.000 0.278 53 Y C 1.740 177.810 175.900 0.284 0.000 1.175 53 Y CA 1.681 59.865 58.100 0.141 0.000 1.134 53 Y CB -0.247 38.272 38.460 0.099 0.000 0.965 53 Y HN 0.054 nan 8.280 nan 0.000 0.498 54 L N -0.601 120.769 121.223 0.245 0.000 2.046 54 L HA -0.233 4.107 4.340 0.000 0.000 0.208 54 L C 2.659 179.597 176.870 0.113 0.000 1.077 54 L CA 1.672 56.608 54.840 0.159 0.000 0.747 54 L CB -0.812 41.334 42.059 0.145 0.000 0.896 54 L HN 0.360 nan 8.230 nan 0.000 0.432 55 S N -1.190 114.615 115.700 0.175 0.000 2.387 55 S HA -0.233 4.238 4.470 0.000 0.000 0.226 55 S C 1.650 176.370 174.600 0.199 0.000 1.026 55 S CA 0.572 58.898 58.200 0.208 0.000 0.972 55 S CB -0.942 62.460 63.200 0.337 0.000 0.814 55 S HN 0.583 nan 8.310 nan 0.000 0.477 56 W N 2.872 124.209 121.300 0.061 0.000 2.317 56 W HA -0.139 4.521 4.660 0.000 0.000 0.318 56 W C 2.296 178.768 176.519 -0.079 0.000 1.227 56 W CA 1.868 59.237 57.345 0.041 0.000 1.269 56 W CB -0.435 29.024 29.460 -0.001 0.000 1.155 56 W HN 0.278 nan 8.180 nan 0.000 0.484 57 K N 0.239 120.475 120.400 -0.273 0.000 2.280 57 K HA -0.114 4.206 4.320 0.000 0.000 0.202 57 K C 2.004 178.369 176.600 -0.392 0.000 1.047 57 K CA 1.467 57.396 56.287 -0.597 0.000 0.942 57 K CB -0.472 31.816 32.500 -0.355 0.000 0.739 57 K HN 0.176 nan 8.250 nan 0.000 0.457 58 A N 0.250 122.950 122.820 -0.200 0.000 2.167 58 A HA -0.067 4.253 4.320 0.000 0.000 0.214 58 A C 1.860 179.373 177.584 -0.120 0.000 1.151 58 A CA 1.410 53.383 52.037 -0.107 0.000 0.735 58 A CB -0.804 18.188 19.000 -0.014 0.000 0.802 58 A HN 0.558 nan 8.150 nan 0.000 0.467 59 T N -1.219 113.215 114.554 -0.201 0.000 3.025 59 T HA -0.146 4.204 4.350 0.000 0.000 0.270 59 T C 1.757 176.378 174.700 -0.131 0.000 1.126 59 T CA 1.545 63.554 62.100 -0.152 0.000 1.105 59 T CB -0.873 67.875 68.868 -0.200 0.000 0.884 59 T HN 0.669 nan 8.240 nan 0.000 0.522 60 S N 1.574 117.127 115.700 -0.244 0.000 2.500 60 S HA -0.098 4.373 4.470 0.000 0.000 0.239 60 S C 1.667 176.357 174.600 0.150 0.000 0.989 60 S CA 0.774 58.848 58.200 -0.211 0.000 0.951 60 S CB -0.486 62.550 63.200 -0.273 0.000 0.759 60 S HN 0.750 nan 8.310 nan 0.000 0.523 61 E N 0.965 121.216 120.200 0.084 0.000 2.358 61 E HA -0.008 4.343 4.350 0.000 0.000 0.195 61 E C 0.432 177.107 176.600 0.126 0.000 1.010 61 E CA 0.383 56.845 56.400 0.102 0.000 0.856 61 E CB -0.085 29.647 29.700 0.054 0.000 0.795 61 E HN 0.685 nan 8.360 nan 0.000 0.504 62 Q N 0.826 120.727 119.800 0.167 0.000 2.835 62 Q HA 0.100 4.440 4.340 0.000 0.000 0.235 62 Q C 0.352 176.447 176.000 0.159 0.000 1.313 62 Q CA -0.203 55.682 55.803 0.137 0.000 1.053 62 Q CB 0.577 29.379 28.738 0.106 0.000 1.443 62 Q HN 0.093 nan 8.270 nan 0.000 0.576 63 S N -1.041 114.668 115.700 0.015 0.000 2.578 63 S HA 0.032 4.502 4.470 0.000 0.000 0.228 63 S C 0.502 174.908 174.600 -0.323 0.000 1.022 63 S CA -0.508 57.496 58.200 -0.327 0.000 0.967 63 S CB 0.254 63.296 63.200 -0.263 0.000 0.914 63 S HN 0.463 nan 8.310 nan 0.000 0.515 64 E N 2.980 123.087 120.200 -0.155 0.000 2.498 64 E HA 0.044 4.394 4.350 0.000 0.000 0.252 64 E C -0.125 176.384 176.600 -0.152 0.000 1.025 64 E CA 0.368 56.691 56.400 -0.129 0.000 0.938 64 E CB 0.210 29.867 29.700 -0.071 0.000 0.947 64 E HN 0.397 nan 8.360 nan 0.000 0.478 65 R N 4.712 125.116 120.500 -0.161 0.000 2.332 65 R HA 0.290 4.630 4.340 0.000 0.000 0.306 65 R C -1.375 174.858 176.300 -0.111 0.000 1.117 65 R CA -0.661 55.350 56.100 -0.149 0.000 1.108 65 R CB 0.530 30.728 30.300 -0.171 0.000 1.126 65 R HN 0.390 nan 8.270 nan 0.000 0.548 66 V N 3.582 123.430 119.914 -0.109 0.000 2.432 66 V HA 0.046 4.167 4.120 0.000 0.000 0.271 66 V C 0.310 176.346 176.094 -0.096 0.000 1.046 66 V CA -0.555 61.690 62.300 -0.091 0.000 0.945 66 V CB 1.207 32.977 31.823 -0.088 0.000 0.992 66 V HN 0.615 nan 8.190 nan 0.000 0.471 67 D N 4.211 124.576 120.400 -0.059 0.000 2.342 67 D HA 0.250 4.890 4.640 0.000 0.000 0.260 67 D C 0.919 177.214 176.300 -0.008 0.000 1.278 67 D CA 0.371 54.350 54.000 -0.035 0.000 0.910 67 D CB 1.640 42.436 40.800 -0.006 0.000 1.079 67 D HN 0.615 nan 8.370 nan 0.000 0.496 68 A N 4.624 127.428 122.820 -0.026 0.000 1.968 68 A HA -0.073 4.248 4.320 0.000 0.000 0.217 68 A C 2.321 180.021 177.584 0.193 0.000 1.169 68 A CA 0.572 52.645 52.037 0.060 0.000 0.638 68 A CB -0.279 18.700 19.000 -0.035 0.000 0.812 68 A HN 0.703 nan 8.150 nan 0.000 0.446 69 L N -0.739 120.618 121.223 0.224 0.000 2.046 69 L HA -0.197 4.143 4.340 0.000 0.000 0.208 69 L C 3.081 180.024 176.870 0.123 0.000 1.077 69 L CA 1.106 56.076 54.840 0.217 0.000 0.747 69 L CB -0.632 41.560 42.059 0.222 0.000 0.896 69 L HN 0.439 nan 8.230 nan 0.000 0.432 70 A N -0.343 122.528 122.820 0.085 0.000 1.933 70 A HA -0.250 4.071 4.320 0.000 0.000 0.218 70 A C 2.254 179.869 177.584 0.051 0.000 1.175 70 A CA 1.843 53.912 52.037 0.054 0.000 0.628 70 A CB -0.410 18.610 19.000 0.033 0.000 0.814 70 A HN 0.459 nan 8.150 nan 0.000 0.444 71 E N -1.070 119.167 120.200 0.062 0.000 2.112 71 E HA -0.120 4.231 4.350 0.000 0.000 0.190 71 E C -0.343 176.297 176.600 0.066 0.000 0.979 71 E CA 0.820 57.254 56.400 0.057 0.000 0.814 71 E CB 0.200 29.937 29.700 0.061 0.000 0.762 71 E HN 0.410 nan 8.360 nan 0.000 0.460 72 D N -0.817 119.637 120.400 0.091 0.000 2.400 72 D HA 0.152 4.792 4.640 0.000 0.000 0.272 72 D C -2.258 174.079 176.300 0.061 0.000 1.220 72 D CA -2.170 51.877 54.000 0.078 0.000 0.897 72 D CB 1.272 42.140 40.800 0.114 0.000 1.134 72 D HN -0.120 nan 8.370 nan 0.000 0.507 73 P HA -0.041 nan 4.420 nan 0.000 0.223 73 P C 1.301 178.599 177.300 -0.003 0.000 1.144 73 P CA 0.627 63.747 63.100 0.032 0.000 0.783 73 P CB 0.331 32.046 31.700 0.025 0.000 0.771 74 R N -0.472 120.007 120.500 -0.035 0.000 2.127 74 R HA -0.081 4.259 4.340 0.000 0.000 0.238 74 R C 2.123 178.307 176.300 -0.193 0.000 1.134 74 R CA 1.068 57.109 56.100 -0.098 0.000 0.975 74 R CB -0.989 29.239 30.300 -0.120 0.000 0.865 74 R HN 0.254 nan 8.270 nan 0.000 0.447 75 L N 0.068 121.161 121.223 -0.217 0.000 2.129 75 L HA -0.200 4.141 4.340 0.000 0.000 0.212 75 L C 2.213 178.883 176.870 -0.333 0.000 1.087 75 L CA 0.932 55.474 54.840 -0.497 0.000 0.757 75 L CB -0.519 41.275 42.059 -0.442 0.000 0.896 75 L HN 0.054 nan 8.230 nan 0.000 0.434 76 V N -0.233 119.645 119.914 -0.061 0.000 2.427 76 V HA -0.239 3.881 4.120 0.000 0.000 0.248 76 V C 2.413 178.517 176.094 0.017 0.000 1.051 76 V CA 1.222 63.559 62.300 0.061 0.000 1.048 76 V CB -0.290 31.581 31.823 0.081 0.000 0.666 76 V HN 0.279 nan 8.190 nan 0.000 0.456 77 I N -0.170 120.372 120.570 -0.047 0.000 2.202 77 I HA -0.169 4.002 4.170 0.000 0.000 0.242 77 I C 2.335 178.336 176.117 -0.193 0.000 1.091 77 I CA 1.661 62.906 61.300 -0.092 0.000 1.368 77 I CB -1.153 36.836 38.000 -0.019 0.000 1.058 77 I HN 0.260 nan 8.210 nan 0.000 0.410 78 L N -1.111 119.966 121.223 -0.243 0.000 2.201 78 L HA -0.168 4.172 4.340 0.000 0.000 0.212 78 L C 1.620 178.519 176.870 0.048 0.000 1.105 78 L CA 0.957 55.653 54.840 -0.239 0.000 0.775 78 L CB -0.459 41.283 42.059 -0.529 0.000 0.913 78 L HN 0.379 nan 8.230 nan 0.000 0.440 79 W N 0.490 121.842 121.300 0.087 0.000 3.223 79 W HA 0.403 5.064 4.660 0.000 0.000 0.389 79 W C 0.815 177.355 176.519 0.034 0.000 1.118 79 W CA -1.387 55.991 57.345 0.055 0.000 1.902 79 W CB -0.944 28.494 29.460 -0.036 0.000 1.094 79 W HN -0.079 nan 8.180 nan 0.000 0.666 80 A N 0.617 123.572 122.820 0.225 0.000 2.561 80 A HA 0.386 4.707 4.320 0.000 0.000 0.251 80 A C 1.523 179.268 177.584 0.269 0.000 1.062 80 A CA 1.626 53.747 52.037 0.141 0.000 0.761 80 A CB -0.379 18.606 19.000 -0.025 0.000 0.986 80 A HN 0.982 nan 8.150 nan 0.000 0.510 81 G N 0.458 109.363 108.800 0.175 0.000 2.175 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 81 G C -0.112 174.857 174.900 0.115 0.000 0.982 81 G CA 0.622 45.849 45.100 0.211 0.000 0.641 81 G HN 1.509 nan 8.290 nan 0.000 0.527 82 Y N 0.017 120.111 120.300 -0.343 0.000 2.536 82 Y HA 0.608 5.159 4.550 0.000 0.000 0.347 82 Y C -1.911 173.808 175.900 -0.303 0.000 1.000 82 Y CA -1.938 55.785 58.100 -0.628 0.000 1.051 82 Y CB 2.022 39.529 38.460 -1.588 0.000 1.259 82 Y HN -0.058 nan 8.280 nan 0.000 0.468 83 P HA -0.162 nan 4.420 nan 0.000 0.217 83 P C 1.173 178.307 177.300 -0.277 0.000 1.148 83 P CA 1.698 64.548 63.100 -0.416 0.000 0.828 83 P CB 0.024 31.377 31.700 -0.578 0.000 0.783 84 F N 0.215 119.928 119.950 -0.394 0.000 2.333 84 F HA -0.139 4.389 4.527 0.000 0.000 0.300 84 F C 2.291 178.163 175.800 0.119 0.000 1.083 84 F CA 1.598 59.447 58.000 -0.251 0.000 1.395 84 F CB -1.155 37.359 39.000 -0.810 0.000 1.056 84 F HN 0.008 nan 8.300 nan 0.000 0.529 85 S N -0.345 115.519 115.700 0.274 0.000 2.515 85 S HA -0.061 4.409 4.470 0.000 0.000 0.231 85 S C 1.898 176.584 174.600 0.143 0.000 0.987 85 S CA 0.315 58.676 58.200 0.268 0.000 0.936 85 S CB -0.289 63.029 63.200 0.198 0.000 0.766 85 S HN 0.402 nan 8.310 nan 0.000 0.528 86 R N 0.711 121.243 120.500 0.054 0.000 2.090 86 R HA 0.301 4.641 4.340 0.000 0.000 0.219 86 R C -0.358 175.954 176.300 0.020 0.000 1.100 86 R CA 0.942 57.047 56.100 0.010 0.000 0.991 86 R CB -0.008 30.256 30.300 -0.060 0.000 0.893 86 R HN 0.349 nan 8.270 nan 0.000 0.443 87 D N -1.124 119.277 120.400 0.002 0.000 2.931 87 D HA 0.176 4.816 4.640 0.000 0.000 0.215 87 D C -2.064 174.263 176.300 0.046 0.000 1.297 87 D CA -0.578 53.423 54.000 0.003 0.000 0.892 87 D CB 1.203 41.956 40.800 -0.079 0.000 1.642 87 D HN -0.084 nan 8.370 nan 0.000 0.560 88 Y N 3.491 123.783 120.300 -0.013 0.000 2.287 88 Y HA 0.422 4.972 4.550 0.000 0.000 0.321 88 Y C -1.712 174.246 175.900 0.096 0.000 1.173 88 Y CA -0.706 57.414 58.100 0.034 0.000 1.124 88 Y CB 0.837 39.465 38.460 0.279 0.000 1.201 88 Y HN 0.240 nan 8.280 nan 0.000 0.421 89 N N 4.745 123.237 118.700 -0.346 0.000 2.404 89 N HA 0.433 5.174 4.740 0.000 0.000 0.297 89 N C -1.044 174.173 175.510 -0.487 0.000 1.163 89 N CA -0.876 51.971 53.050 -0.339 0.000 0.864 89 N CB 1.972 40.357 38.487 -0.169 0.000 1.247 89 N HN 0.557 nan 8.380 nan 0.000 0.510 90 K N 0.921 121.092 120.400 -0.382 0.000 2.219 90 K HA 0.300 4.620 4.320 0.000 0.000 0.258 90 K C -2.173 174.287 176.600 -0.233 0.000 1.008 90 K CA -1.109 54.911 56.287 -0.444 0.000 0.928 90 K CB -0.157 32.069 32.500 -0.458 0.000 0.983 90 K HN 0.299 nan 8.250 nan 0.000 0.484 91 P HA -0.028 nan 4.420 nan 0.000 0.267 91 P C -0.643 176.660 177.300 0.005 0.000 1.200 91 P CA 0.135 63.242 63.100 0.012 0.000 0.772 91 P CB 0.578 32.346 31.700 0.113 0.000 0.855 92 R N 0.940 121.478 120.500 0.063 0.000 3.328 92 R HA 0.762 5.102 4.340 0.000 0.000 0.232 92 R C 0.337 176.752 176.300 0.191 0.000 1.606 92 R CA -1.136 55.018 56.100 0.091 0.000 1.025 92 R CB -0.323 29.988 30.300 0.019 0.000 1.701 92 R HN 0.362 nan 8.270 nan 0.000 0.526 93 G N -0.711 108.259 108.800 0.283 0.000 2.559 93 G HA2 0.019 3.979 3.960 0.000 0.000 0.235 93 G HA3 0.019 3.979 3.960 0.000 0.000 0.235 93 G C 0.031 175.056 174.900 0.207 0.000 1.266 93 G CA -0.275 44.944 45.100 0.198 0.000 0.847 93 G HN 0.710 nan 8.290 nan 0.000 0.583 94 H N 1.306 120.381 119.070 0.009 0.000 2.422 94 H HA -0.176 4.380 4.556 0.000 0.000 0.298 94 H C 2.760 178.017 175.328 -0.119 0.000 1.098 94 H CA 0.853 56.894 56.048 -0.012 0.000 1.315 94 H CB 0.297 30.055 29.762 -0.006 0.000 1.382 94 H HN 0.566 nan 8.280 nan 0.000 0.523 95 A N 0.536 123.230 122.820 -0.211 0.000 2.125 95 A HA -0.146 4.174 4.320 0.000 0.000 0.219 95 A C 1.276 178.531 177.584 -0.549 0.000 1.156 95 A CA 1.117 52.849 52.037 -0.509 0.000 0.671 95 A CB -0.495 18.023 19.000 -0.804 0.000 0.794 95 A HN 0.303 nan 8.150 nan 0.000 0.459 96 F N -1.074 118.899 119.950 0.037 0.000 2.664 96 F HA 0.383 4.910 4.527 0.000 0.000 0.303 96 F C 2.191 178.047 175.800 0.093 0.000 1.092 96 F CA -0.193 57.842 58.000 0.058 0.000 1.305 96 F CB -0.337 38.687 39.000 0.040 0.000 1.054 96 F HN 0.219 nan 8.300 nan 0.000 0.565 97 A N 0.335 123.274 122.820 0.198 0.000 1.841 97 A HA -0.164 4.156 4.320 0.000 0.000 0.216 97 A C 2.367 180.088 177.584 0.228 0.000 1.199 97 A CA 2.377 54.528 52.037 0.189 0.000 0.621 97 A CB -1.130 17.953 19.000 0.139 0.000 0.835 97 A HN 0.128 nan 8.150 nan 0.000 0.445 98 V N 0.120 120.182 119.914 0.248 0.000 2.287 98 V HA -0.257 3.863 4.120 0.000 0.000 0.248 98 V C 3.031 179.337 176.094 0.355 0.000 1.053 98 V CA 2.674 65.185 62.300 0.351 0.000 1.027 98 V CB -1.293 30.718 31.823 0.315 0.000 0.646 98 V HN 0.850 nan 8.190 nan 0.000 0.447 99 T N -1.642 113.085 114.554 0.289 0.000 2.867 99 T HA -0.207 4.143 4.350 0.000 0.000 0.268 99 T C 1.587 176.439 174.700 0.253 0.000 1.057 99 T CA 1.718 63.988 62.100 0.283 0.000 1.136 99 T CB -0.398 68.629 68.868 0.265 0.000 0.874 99 T HN 0.448 nan 8.240 nan 0.000 0.466 100 D N 0.493 121.030 120.400 0.229 0.000 2.178 100 D HA -0.018 4.622 4.640 0.000 0.000 0.202 100 D C 2.158 178.519 176.300 0.103 0.000 0.974 100 D CA 0.755 54.844 54.000 0.148 0.000 0.841 100 D CB -0.432 40.446 40.800 0.129 0.000 0.953 100 D HN 0.353 nan 8.370 nan 0.000 0.478 101 V N 0.402 120.396 119.914 0.132 0.000 2.591 101 V HA -0.147 3.973 4.120 0.000 0.000 0.249 101 V C 2.305 178.464 176.094 0.109 0.000 1.053 101 V CA 1.340 63.652 62.300 0.020 0.000 1.068 101 V CB -0.080 31.742 31.823 -0.000 0.000 0.689 101 V HN -0.009 nan 8.190 nan 0.000 0.462 102 R N 0.084 120.822 120.500 0.396 0.000 2.091 102 R HA -0.132 4.208 4.340 0.000 0.000 0.238 102 R C 2.148 178.694 176.300 0.409 0.000 1.136 102 R CA 2.208 58.683 56.100 0.625 0.000 0.959 102 R CB -0.144 30.505 30.300 0.581 0.000 0.856 102 R HN 0.643 nan 8.270 nan 0.000 0.437 103 E N -0.603 119.732 120.200 0.224 0.000 2.400 103 E HA 0.017 4.367 4.350 0.000 0.000 0.195 103 E C -0.123 176.500 176.600 0.038 0.000 1.012 103 E CA 0.274 56.762 56.400 0.148 0.000 0.875 103 E CB 0.408 30.176 29.700 0.114 0.000 0.859 103 E HN 0.273 nan 8.360 nan 0.000 0.498 104 T N 1.293 115.822 114.554 -0.042 0.000 2.946 104 T HA 0.006 4.356 4.350 0.000 0.000 0.311 104 T C 1.418 176.027 174.700 -0.152 0.000 1.063 104 T CA -0.030 61.997 62.100 -0.123 0.000 1.139 104 T CB 0.916 69.650 68.868 -0.222 0.000 0.994 104 T HN 0.056 nan 8.240 nan 0.000 0.547 105 L N 1.147 122.289 121.223 -0.134 0.000 2.349 105 L HA -0.134 4.206 4.340 0.000 0.000 0.220 105 L C 2.861 179.593 176.870 -0.231 0.000 1.130 105 L CA 1.219 55.971 54.840 -0.147 0.000 0.791 105 L CB -0.536 41.461 42.059 -0.104 0.000 0.918 105 L HN 0.655 nan 8.230 nan 0.000 0.444 106 R N -0.296 120.021 120.500 -0.305 0.000 2.115 106 R HA -0.077 4.263 4.340 0.000 0.000 0.226 106 R C 2.184 178.223 176.300 -0.435 0.000 1.100 106 R CA 1.737 57.606 56.100 -0.384 0.000 0.980 106 R CB -0.456 29.552 30.300 -0.488 0.000 0.875 106 R HN 0.473 nan 8.270 nan 0.000 0.445 107 T N -2.006 112.221 114.554 -0.545 0.000 3.113 107 T HA 0.215 4.565 4.350 0.000 0.000 0.256 107 T C 1.209 175.592 174.700 -0.528 0.000 1.131 107 T CA 0.263 61.891 62.100 -0.787 0.000 1.074 107 T CB 0.136 68.069 68.868 -1.558 0.000 0.944 107 T HN 0.444 nan 8.240 nan 0.000 0.516 108 G N 1.566 110.137 108.800 -0.381 0.000 2.569 108 G HA2 0.141 4.102 3.960 0.000 0.000 0.259 108 G HA3 0.141 4.102 3.960 0.000 0.000 0.259 108 G C 0.022 174.648 174.900 -0.457 0.000 1.263 108 G CA -0.167 44.752 45.100 -0.303 0.000 0.928 108 G HN 1.488 nan 8.290 nan 0.000 0.572 109 A N 0.378 122.959 122.820 -0.397 0.000 3.082 109 A HA 0.741 5.061 4.320 0.000 0.000 0.328 109 A C -2.224 175.204 177.584 -0.260 0.000 1.089 109 A CA -0.440 51.257 52.037 -0.567 0.000 0.802 109 A CB 1.030 19.917 19.000 -0.188 0.000 1.138 109 A HN 0.565 nan 8.150 nan 0.000 0.474 110 P HA 0.030 nan 4.420 nan 0.000 0.264 110 P C 0.594 177.975 177.300 0.135 0.000 1.183 110 P CA 0.149 63.286 63.100 0.063 0.000 0.763 110 P CB 0.859 32.697 31.700 0.229 0.000 0.807 111 K N 1.853 122.321 120.400 0.113 0.000 2.228 111 K HA 0.025 4.345 4.320 0.000 0.000 0.202 111 K C 0.763 177.447 176.600 0.141 0.000 1.051 111 K CA 1.197 57.554 56.287 0.118 0.000 0.960 111 K CB -0.465 32.082 32.500 0.078 0.000 0.743 111 K HN 0.675 nan 8.250 nan 0.000 0.458 112 N N -2.817 115.974 118.700 0.152 0.000 3.106 112 N HA 0.217 4.957 4.740 0.000 0.000 0.253 112 N C -0.173 175.435 175.510 0.163 0.000 1.506 112 N CA -0.103 53.041 53.050 0.156 0.000 0.876 112 N CB 0.263 38.813 38.487 0.105 0.000 1.452 112 N HN -0.197 nan 8.380 nan 0.000 0.542 113 A N -1.013 121.888 122.820 0.134 0.000 2.259 113 A HA -0.028 4.292 4.320 0.000 0.000 0.212 113 A C 0.540 178.168 177.584 0.074 0.000 1.178 113 A CA 1.120 53.215 52.037 0.097 0.000 0.734 113 A CB -0.795 18.235 19.000 0.050 0.000 0.774 113 A HN 0.682 nan 8.150 nan 0.000 0.481 114 E N -1.062 119.184 120.200 0.077 0.000 2.641 114 E HA 0.083 4.433 4.350 0.000 0.000 0.224 114 E C -0.303 176.333 176.600 0.060 0.000 0.951 114 E CA -0.321 56.111 56.400 0.054 0.000 1.102 114 E CB 0.412 30.139 29.700 0.044 0.000 1.091 114 E HN 0.495 nan 8.360 nan 0.000 0.507 115 D N 0.281 120.732 120.400 0.085 0.000 2.506 115 D HA 0.475 5.115 4.640 0.000 0.000 0.272 115 D C 0.347 176.703 176.300 0.093 0.000 1.214 115 D CA 0.722 54.768 54.000 0.077 0.000 1.067 115 D CB 0.978 41.828 40.800 0.083 0.000 1.117 115 D HN 0.097 nan 8.370 nan 0.000 0.578 116 G N -0.055 108.783 108.800 0.063 0.000 2.719 116 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 116 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 116 G C -1.884 173.030 174.900 0.023 0.000 1.201 116 G CA -0.230 44.903 45.100 0.055 0.000 0.768 116 G HN 0.422 nan 8.290 nan 0.000 0.629 117 P HA 0.050 nan 4.420 nan 0.000 0.223 117 P C 0.850 178.131 177.300 -0.031 0.000 1.151 117 P CA 0.910 63.983 63.100 -0.046 0.000 0.787 117 P CB 0.328 31.968 31.700 -0.101 0.000 0.788 118 L N 0.870 122.073 121.223 -0.033 0.000 2.333 118 L HA 0.508 4.848 4.340 0.000 0.000 0.269 118 L C -2.307 174.589 176.870 0.043 0.000 1.010 118 L CA -2.724 52.102 54.840 -0.025 0.000 0.818 118 L CB 2.206 44.165 42.059 -0.166 0.000 1.306 118 L HN -0.221 nan 8.230 nan 0.000 0.430 119 P HA 0.159 nan 4.420 nan 0.000 0.279 119 P C 0.325 177.627 177.300 0.003 0.000 1.276 119 P CA -0.595 62.464 63.100 -0.067 0.000 0.801 119 P CB 0.926 32.466 31.700 -0.266 0.000 1.127 120 M N 0.246 119.839 119.600 -0.012 0.000 2.267 120 M HA -0.135 4.345 4.480 0.000 0.000 0.263 120 M C 2.032 178.384 176.300 0.086 0.000 1.063 120 M CA 1.723 57.058 55.300 0.059 0.000 1.090 120 M CB -1.929 30.545 32.600 -0.210 0.000 1.392 120 M HN 0.451 nan 8.290 nan 0.000 0.422 121 A N -0.782 122.027 122.820 -0.020 0.000 2.024 121 A HA -0.183 4.137 4.320 0.000 0.000 0.220 121 A C 2.371 180.056 177.584 0.168 0.000 1.164 121 A CA 1.519 53.616 52.037 0.100 0.000 0.643 121 A CB -1.198 17.530 19.000 -0.453 0.000 0.806 121 A HN 0.596 nan 8.150 nan 0.000 0.451 122 C N -2.630 116.725 119.300 0.092 0.000 2.409 122 C HA -0.152 4.308 4.460 0.000 0.000 0.288 122 C C 2.098 177.130 174.990 0.070 0.000 1.395 122 C CA 0.361 59.404 59.018 0.041 0.000 1.792 122 C CB -2.022 25.576 27.740 -0.237 0.000 1.847 122 C HN 0.851 nan 8.230 nan 0.000 0.534 123 W N 0.509 122.012 121.300 0.338 0.000 2.658 123 W HA -0.035 4.625 4.660 0.000 0.000 0.263 123 W C 2.550 179.215 176.519 0.244 0.000 1.274 123 W CA 0.441 57.972 57.345 0.310 0.000 1.343 123 W CB -0.471 29.152 29.460 0.271 0.000 1.106 123 W HN 0.115 nan 8.180 nan 0.000 0.615 124 S N -0.391 115.588 115.700 0.464 0.000 2.387 124 S HA -0.225 4.245 4.470 0.000 0.000 0.230 124 S C 1.136 175.884 174.600 0.247 0.000 1.035 124 S CA 1.208 59.631 58.200 0.373 0.000 1.014 124 S CB -0.592 62.814 63.200 0.343 0.000 0.836 124 S HN 0.273 nan 8.310 nan 0.000 0.466 125 C N 1.364 120.773 119.300 0.181 0.000 2.548 125 C HA 0.418 4.879 4.460 0.000 0.000 0.297 125 C C 1.384 176.419 174.990 0.075 0.000 1.422 125 C CA -0.767 58.306 59.018 0.091 0.000 1.785 125 C CB -0.727 27.021 27.740 0.013 0.000 2.593 125 C HN 0.376 nan 8.230 nan 0.000 0.545 126 K N 0.302 120.797 120.400 0.159 0.000 2.464 126 K HA 0.222 4.542 4.320 0.000 0.000 0.206 126 K C 0.377 177.083 176.600 0.177 0.000 1.186 126 K CA 0.450 56.848 56.287 0.185 0.000 0.990 126 K CB 0.872 33.560 32.500 0.313 0.000 1.003 126 K HN 0.339 nan 8.250 nan 0.000 0.562 127 S N 0.752 116.542 115.700 0.150 0.000 2.537 127 S HA 0.324 4.794 4.470 0.000 0.000 0.271 127 S C -2.587 172.034 174.600 0.034 0.000 1.148 127 S CA -1.026 57.240 58.200 0.109 0.000 0.868 127 S CB 1.927 65.198 63.200 0.118 0.000 1.115 127 S HN -0.189 nan 8.310 nan 0.000 0.461 128 P HA 0.054 nan 4.420 nan 0.000 0.229 128 P C 0.607 177.867 177.300 -0.067 0.000 1.160 128 P CA 0.645 63.728 63.100 -0.028 0.000 0.777 128 P CB 0.031 31.728 31.700 -0.004 0.000 0.814 129 D N 0.067 120.429 120.400 -0.063 0.000 2.218 129 D HA -0.090 4.551 4.640 0.000 0.000 0.204 129 D C 1.994 178.197 176.300 -0.160 0.000 0.976 129 D CA 0.841 54.772 54.000 -0.115 0.000 0.853 129 D CB -0.203 40.509 40.800 -0.148 0.000 0.939 129 D HN 0.028 nan 8.370 nan 0.000 0.481 130 V N 1.649 121.470 119.914 -0.155 0.000 2.332 130 V HA -0.288 3.832 4.120 0.000 0.000 0.248 130 V C 2.593 178.445 176.094 -0.404 0.000 1.055 130 V CA 1.943 64.057 62.300 -0.310 0.000 1.038 130 V CB -0.666 31.028 31.823 -0.215 0.000 0.651 130 V HN 0.189 nan 8.190 nan 0.000 0.450 131 A N -0.657 122.005 122.820 -0.262 0.000 1.873 131 A HA -0.188 4.132 4.320 0.000 0.000 0.215 131 A C 2.389 179.847 177.584 -0.211 0.000 1.186 131 A CA 1.577 53.466 52.037 -0.247 0.000 0.616 131 A CB -0.560 18.325 19.000 -0.192 0.000 0.823 131 A HN 0.401 nan 8.150 nan 0.000 0.442 132 R N -1.010 119.391 120.500 -0.166 0.000 2.143 132 R HA -0.219 4.121 4.340 0.000 0.000 0.239 132 R C 1.999 178.210 176.300 -0.147 0.000 1.126 132 R CA 2.079 58.098 56.100 -0.136 0.000 0.927 132 R CB -0.791 29.439 30.300 -0.117 0.000 0.860 132 R HN 0.429 nan 8.270 nan 0.000 0.433 133 L N 0.855 121.977 121.223 -0.169 0.000 2.083 133 L HA -0.145 4.195 4.340 0.000 0.000 0.209 133 L C 2.308 179.092 176.870 -0.144 0.000 1.083 133 L CA 1.461 56.227 54.840 -0.123 0.000 0.752 133 L CB -0.584 41.452 42.059 -0.039 0.000 0.899 133 L HN 0.274 nan 8.230 nan 0.000 0.433 134 I N -0.744 119.657 120.570 -0.281 0.000 2.226 134 I HA -0.351 3.819 4.170 0.000 0.000 0.245 134 I C 2.574 178.604 176.117 -0.145 0.000 1.100 134 I CA 1.518 62.668 61.300 -0.249 0.000 1.374 134 I CB -0.275 37.513 38.000 -0.354 0.000 1.057 134 I HN 0.466 nan 8.210 nan 0.000 0.413 135 Q N 1.484 121.198 119.800 -0.144 0.000 2.119 135 Q HA -0.242 4.098 4.340 0.000 0.000 0.201 135 Q C 2.157 178.110 176.000 -0.079 0.000 0.972 135 Q CA 1.523 57.263 55.803 -0.105 0.000 0.847 135 Q CB -0.302 28.373 28.738 -0.104 0.000 0.903 135 Q HN 0.383 nan 8.270 nan 0.000 0.433 136 K N 0.190 120.542 120.400 -0.080 0.000 2.031 136 K HA -0.131 4.189 4.320 0.000 0.000 0.205 136 K C 0.575 177.147 176.600 -0.046 0.000 1.049 136 K CA 1.671 57.922 56.287 -0.061 0.000 0.939 136 K CB 0.225 32.687 32.500 -0.064 0.000 0.717 136 K HN 0.255 nan 8.250 nan 0.000 0.438 137 D N -0.213 120.164 120.400 -0.038 0.000 2.398 137 D HA 0.167 4.807 4.640 0.000 0.000 0.210 137 D C 0.373 176.668 176.300 -0.008 0.000 1.094 137 D CA 0.690 54.679 54.000 -0.019 0.000 0.839 137 D CB 0.790 41.587 40.800 -0.004 0.000 0.963 137 D HN 0.460 nan 8.370 nan 0.000 0.506 138 G N 1.568 110.356 108.800 -0.020 0.000 2.846 138 G HA2 -0.308 3.652 3.960 0.000 0.000 0.660 138 G HA3 -0.308 3.652 3.960 0.000 0.000 0.660 138 G C 0.609 175.521 174.900 0.020 0.000 1.464 138 G CA -0.058 45.036 45.100 -0.009 0.000 0.891 138 G HN 0.149 nan 8.290 nan 0.000 0.552 139 E N -0.486 119.735 120.200 0.035 0.000 2.017 139 E HA -0.149 4.201 4.350 0.000 0.000 0.193 139 E C 2.027 178.734 176.600 0.177 0.000 0.997 139 E CA 1.425 57.876 56.400 0.085 0.000 0.804 139 E CB -0.082 29.708 29.700 0.150 0.000 0.757 139 E HN 0.572 nan 8.360 nan 0.000 0.448 140 D N -0.453 120.057 120.400 0.183 0.000 2.133 140 D HA -0.159 4.482 4.640 0.000 0.000 0.195 140 D C 1.856 178.250 176.300 0.157 0.000 0.997 140 D CA 1.344 55.464 54.000 0.200 0.000 0.840 140 D CB -0.514 40.358 40.800 0.121 0.000 0.947 140 D HN 0.354 nan 8.370 nan 0.000 0.452 141 G N -0.124 108.731 108.800 0.092 0.000 2.422 141 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 141 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 141 G C 1.551 176.492 174.900 0.069 0.000 1.146 141 G CA 0.680 45.817 45.100 0.060 0.000 0.769 141 G HN 0.380 nan 8.290 nan 0.000 0.547 142 Y N 0.151 120.408 120.300 -0.072 0.000 2.220 142 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 142 Y C 2.097 177.915 175.900 -0.137 0.000 1.129 142 Y CA 1.138 59.131 58.100 -0.177 0.000 1.161 142 Y CB -0.082 38.168 38.460 -0.350 0.000 0.997 142 Y HN 0.109 nan 8.280 nan 0.000 0.522 143 F N -0.131 119.680 119.950 -0.233 0.000 2.558 143 F HA 0.033 4.561 4.527 0.000 0.000 0.298 143 F C 0.933 176.601 175.800 -0.219 0.000 1.119 143 F CA 0.620 58.419 58.000 -0.334 0.000 1.451 143 F CB -1.106 37.815 39.000 -0.131 0.000 1.091 143 F HN 0.095 nan 8.300 nan 0.000 0.563 144 H N 0.244 119.308 119.070 -0.010 0.000 2.886 144 H HA 0.434 4.990 4.556 0.000 0.000 0.329 144 H C 0.628 175.928 175.328 -0.048 0.000 1.044 144 H CA 0.632 56.672 56.048 -0.015 0.000 1.456 144 H CB -0.087 29.670 29.762 -0.008 0.000 1.464 144 H HN 0.366 nan 8.280 nan 0.000 0.573 145 G N 3.555 112.010 108.800 -0.575 0.000 2.566 145 G HA2 -0.129 3.831 3.960 0.000 0.000 0.599 145 G HA3 -0.129 3.831 3.960 0.000 0.000 0.599 145 G C -1.178 173.630 174.900 -0.153 0.000 1.292 145 G CA -0.753 44.137 45.100 -0.351 0.000 0.922 145 G HN 0.641 nan 8.290 nan 0.000 0.514 146 K N -0.635 119.729 120.400 -0.060 0.000 2.185 146 K HA 0.248 4.568 4.320 0.000 0.000 0.271 146 K C 1.062 177.744 176.600 0.137 0.000 1.013 146 K CA -0.251 56.063 56.287 0.044 0.000 0.943 146 K CB 1.118 33.662 32.500 0.074 0.000 0.998 146 K HN 0.671 nan 8.250 nan 0.000 0.468 147 W N 3.248 124.550 121.300 0.004 0.000 2.274 147 W HA -0.364 4.297 4.660 0.000 0.000 0.314 147 W C 1.674 178.375 176.519 0.303 0.000 1.254 147 W CA 3.019 60.412 57.345 0.080 0.000 1.265 147 W CB -0.268 29.117 29.460 -0.125 0.000 1.141 147 W HN 0.747 nan 8.180 nan 0.000 0.505 148 A N 0.332 123.259 122.820 0.179 0.000 1.972 148 A HA -0.215 4.105 4.320 0.000 0.000 0.219 148 A C 2.088 179.609 177.584 -0.106 0.000 1.169 148 A CA 1.842 53.928 52.037 0.083 0.000 0.635 148 A CB -1.015 18.159 19.000 0.290 0.000 0.810 148 A HN 0.485 nan 8.150 nan 0.000 0.446 149 R N -0.382 120.082 120.500 -0.061 0.000 2.200 149 R HA -0.105 4.235 4.340 0.000 0.000 0.234 149 R C 1.856 177.970 176.300 -0.310 0.000 1.127 149 R CA 1.485 57.505 56.100 -0.132 0.000 0.989 149 R CB -0.488 29.771 30.300 -0.068 0.000 0.869 149 R HN 0.428 nan 8.270 nan 0.000 0.459 150 G N -1.062 107.517 108.800 -0.368 0.000 2.838 150 G HA2 -0.020 3.941 3.960 0.000 0.000 0.210 150 G HA3 -0.020 3.941 3.960 0.000 0.000 0.210 150 G C 1.302 175.513 174.900 -1.147 0.000 1.153 150 G CA 0.274 44.966 45.100 -0.681 0.000 0.778 150 G HN 0.434 nan 8.290 nan 0.000 0.539 151 G N 1.939 109.907 108.800 -1.386 0.000 2.505 151 G HA2 -0.174 3.787 3.960 0.000 0.000 0.220 151 G HA3 -0.174 3.787 3.960 0.000 0.000 0.220 151 G C 0.154 174.104 174.900 -1.584 0.000 1.145 151 G CA 1.282 44.966 45.100 -2.359 0.000 0.761 151 G HN 0.502 nan 8.290 nan 0.000 0.571 152 P HA 0.249 nan 4.420 nan 0.000 0.266 152 P C 0.521 177.567 177.300 -0.422 0.000 1.381 152 P CA 0.381 63.144 63.100 -0.562 0.000 0.940 152 P CB 0.996 32.477 31.700 -0.366 0.000 1.435 153 E N -0.220 119.646 120.200 -0.555 0.000 2.399 153 E HA 0.231 4.581 4.350 0.000 0.000 0.205 153 E C 0.651 176.983 176.600 -0.447 0.000 0.906 153 E CA 0.281 56.425 56.400 -0.427 0.000 0.998 153 E CB 0.729 30.185 29.700 -0.408 0.000 1.002 153 E HN 0.340 nan 8.360 nan 0.000 0.501 154 I N 2.153 122.310 120.570 -0.690 0.000 2.460 154 I HA 0.060 4.230 4.170 0.000 0.000 0.277 154 I C 0.745 176.597 176.117 -0.443 0.000 1.057 154 I CA -0.258 60.653 61.300 -0.648 0.000 1.179 154 I CB 1.252 38.570 38.000 -1.138 0.000 1.329 154 I HN -0.190 nan 8.210 nan 0.000 0.478 155 V N 0.485 120.282 119.914 -0.195 0.000 3.426 155 V HA 0.351 4.471 4.120 0.000 0.000 0.271 155 V C 0.647 176.759 176.094 0.030 0.000 1.530 155 V CA -0.199 62.066 62.300 -0.058 0.000 1.021 155 V CB -0.158 31.630 31.823 -0.059 0.000 0.824 155 V HN 0.483 nan 8.190 nan 0.000 0.432 156 N N 2.979 121.696 118.700 0.027 0.000 2.524 156 N HA 0.323 5.063 4.740 0.000 0.000 0.283 156 N C -0.627 174.969 175.510 0.143 0.000 1.142 156 N CA -0.190 52.916 53.050 0.093 0.000 0.984 156 N CB 0.730 39.266 38.487 0.081 0.000 1.155 156 N HN 0.338 nan 8.380 nan 0.000 0.467 157 N N 1.070 119.893 118.700 0.205 0.000 2.479 157 N HA -0.013 4.727 4.740 0.000 0.000 0.257 157 N C 0.197 175.887 175.510 0.300 0.000 1.232 157 N CA -0.416 52.769 53.050 0.225 0.000 0.920 157 N CB 0.312 38.904 38.487 0.175 0.000 1.105 157 N HN 0.422 nan 8.380 nan 0.000 0.444 158 L N 1.234 122.592 121.223 0.225 0.000 2.706 158 L HA 0.181 4.521 4.340 0.000 0.000 0.282 158 L C 0.739 177.877 176.870 0.447 0.000 1.219 158 L CA 0.785 55.746 54.840 0.202 0.000 0.935 158 L CB -1.095 40.996 42.059 0.054 0.000 1.204 158 L HN 0.728 nan 8.230 nan 0.000 0.491 159 G N 3.360 112.334 108.800 0.290 0.000 2.578 159 G HA2 0.243 4.203 3.960 0.000 0.000 0.302 159 G HA3 0.243 4.203 3.960 0.000 0.000 0.302 159 G C 0.619 175.488 174.900 -0.051 0.000 1.243 159 G CA 0.056 45.266 45.100 0.184 0.000 0.843 159 G HN 0.732 nan 8.290 nan 0.000 0.486 160 C N 0.857 120.015 119.300 -0.237 0.000 2.398 160 C HA 0.128 4.589 4.460 0.000 0.000 0.276 160 C C 3.307 178.178 174.990 -0.198 0.000 1.222 160 C CA 1.870 60.751 59.018 -0.229 0.000 1.746 160 C CB -1.428 26.033 27.740 -0.465 0.000 2.039 160 C HN 0.866 nan 8.230 nan 0.000 0.470 161 A N 0.264 122.983 122.820 -0.167 0.000 2.206 161 A HA -0.068 4.252 4.320 0.000 0.000 0.211 161 A C 1.709 179.197 177.584 -0.160 0.000 1.158 161 A CA 1.181 53.112 52.037 -0.176 0.000 0.761 161 A CB -0.432 18.505 19.000 -0.105 0.000 0.801 161 A HN 0.594 nan 8.150 nan 0.000 0.473 162 D N -0.658 119.669 120.400 -0.121 0.000 2.144 162 D HA -0.091 4.549 4.640 0.000 0.000 0.200 162 D C 1.482 177.675 176.300 -0.179 0.000 0.978 162 D CA 1.499 55.424 54.000 -0.126 0.000 0.833 162 D CB 0.026 40.784 40.800 -0.069 0.000 0.961 162 D HN 0.493 nan 8.370 nan 0.000 0.470 163 C N -0.776 118.399 119.300 -0.208 0.000 3.270 163 C HA 0.168 4.628 4.460 0.000 0.000 0.369 163 C C 0.685 175.400 174.990 -0.458 0.000 1.326 163 C CA -0.383 58.446 59.018 -0.315 0.000 1.846 163 C CB 0.188 27.731 27.740 -0.329 0.000 2.534 163 C HN 0.252 nan 8.230 nan 0.000 0.649 164 H N 1.504 120.408 119.070 -0.277 0.000 2.469 164 H HA 0.228 4.784 4.556 0.000 0.000 0.342 164 H C -0.520 174.518 175.328 -0.484 0.000 1.115 164 H CA -0.117 55.681 56.048 -0.417 0.000 1.204 164 H CB 0.838 30.159 29.762 -0.736 0.000 1.492 164 H HN 0.062 nan 8.280 nan 0.000 0.499 165 N N 2.200 120.744 118.700 -0.260 0.000 2.819 165 N HA -0.068 4.672 4.740 0.000 0.000 0.284 165 N C 1.039 176.311 175.510 -0.398 0.000 1.196 165 N CA 0.041 52.939 53.050 -0.253 0.000 1.114 165 N CB 0.087 38.499 38.487 -0.125 0.000 1.437 165 N HN 0.674 nan 8.380 nan 0.000 0.518 166 T N -1.066 113.137 114.554 -0.585 0.000 2.946 166 T HA -0.115 4.235 4.350 0.000 0.000 0.271 166 T C 1.700 176.339 174.700 -0.102 0.000 1.104 166 T CA 0.990 62.668 62.100 -0.703 0.000 1.114 166 T CB -0.127 68.412 68.868 -0.547 0.000 0.867 166 T HN 0.295 nan 8.240 nan 0.000 0.513 167 A N 1.534 124.313 122.820 -0.067 0.000 1.898 167 A HA 0.171 4.492 4.320 0.000 0.000 0.216 167 A C 1.718 179.332 177.584 0.050 0.000 1.181 167 A CA 0.918 52.966 52.037 0.017 0.000 0.620 167 A CB -1.001 17.990 19.000 -0.015 0.000 0.819 167 A HN 0.576 nan 8.150 nan 0.000 0.442 168 S N 0.703 116.422 115.700 0.033 0.000 2.593 168 S HA 0.104 4.574 4.470 0.000 0.000 0.300 168 S C -0.802 173.873 174.600 0.126 0.000 1.267 168 S CA -0.439 57.803 58.200 0.070 0.000 1.065 168 S CB 0.643 63.886 63.200 0.071 0.000 0.807 168 S HN 0.343 nan 8.310 nan 0.000 0.499 169 P HA -0.056 nan 4.420 nan 0.000 0.223 169 P C 0.870 178.229 177.300 0.097 0.000 1.151 169 P CA 0.774 63.927 63.100 0.088 0.000 0.787 169 P CB 0.197 31.928 31.700 0.053 0.000 0.788 170 E N -0.841 119.421 120.200 0.103 0.000 2.274 170 E HA -0.087 4.263 4.350 0.000 0.000 0.194 170 E C 1.673 178.348 176.600 0.125 0.000 0.996 170 E CA 0.554 57.010 56.400 0.093 0.000 0.840 170 E CB -0.991 28.760 29.700 0.084 0.000 0.772 170 E HN 0.216 nan 8.360 nan 0.000 0.491 171 F N -0.017 119.939 119.950 0.011 0.000 2.163 171 F HA -0.064 4.464 4.527 0.000 0.000 0.297 171 F C 2.014 177.877 175.800 0.104 0.000 1.094 171 F CA 1.170 59.157 58.000 -0.021 0.000 1.290 171 F CB -0.150 38.797 39.000 -0.088 0.000 1.017 171 F HN 0.088 nan 8.300 nan 0.000 0.483 172 A N 0.580 123.478 122.820 0.131 0.000 1.908 172 A HA -0.241 4.079 4.320 0.000 0.000 0.218 172 A C 2.074 179.639 177.584 -0.032 0.000 1.181 172 A CA 1.878 53.943 52.037 0.047 0.000 0.627 172 A CB -0.725 18.312 19.000 0.061 0.000 0.818 172 A HN 0.460 nan 8.150 nan 0.000 0.445 173 K N -1.384 119.011 120.400 -0.009 0.000 2.519 173 K HA 0.079 4.399 4.320 0.000 0.000 0.196 173 K C 1.093 177.671 176.600 -0.036 0.000 1.041 173 K CA 0.541 56.815 56.287 -0.023 0.000 0.954 173 K CB -0.271 32.228 32.500 -0.001 0.000 0.774 173 K HN 0.780 nan 8.250 nan 0.000 0.480 174 G N 1.505 110.264 108.800 -0.069 0.000 2.144 174 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 174 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 174 G C -0.316 174.524 174.900 -0.101 0.000 0.988 174 G CA -0.359 44.676 45.100 -0.108 0.000 0.659 174 G HN 0.197 nan 8.290 nan 0.000 0.522 175 K N 0.560 120.930 120.400 -0.050 0.000 2.218 175 K HA 0.334 4.654 4.320 0.000 0.000 0.276 175 K C -1.257 175.392 176.600 0.080 0.000 1.022 175 K CA -1.412 54.886 56.287 0.017 0.000 0.946 175 K CB 1.520 34.048 32.500 0.047 0.000 1.000 175 K HN -0.046 nan 8.250 nan 0.000 0.468 176 P HA -0.211 nan 4.420 nan 0.000 0.214 176 P C -0.643 176.899 177.300 0.403 0.000 1.163 176 P CA 1.119 64.398 63.100 0.299 0.000 0.889 176 P CB 0.202 32.036 31.700 0.223 0.000 0.790 177 E N -1.570 118.767 120.200 0.229 0.000 2.269 177 E HA -0.196 4.155 4.350 0.000 0.000 0.223 177 E C -0.163 176.529 176.600 0.152 0.000 1.244 177 E CA 0.432 56.934 56.400 0.169 0.000 0.713 177 E CB -2.181 27.614 29.700 0.158 0.000 1.178 177 E HN 0.397 nan 8.360 nan 0.000 0.370 178 L N -0.186 121.125 121.223 0.146 0.000 2.573 178 L HA 0.005 4.345 4.340 0.000 0.000 0.290 178 L C 1.146 178.076 176.870 0.100 0.000 1.247 178 L CA 1.259 56.139 54.840 0.067 0.000 0.876 178 L CB 0.209 42.347 42.059 0.132 0.000 1.123 178 L HN 0.158 nan 8.230 nan 0.000 0.505 179 T N 3.048 117.534 114.554 -0.113 0.000 2.853 179 T HA 0.474 4.824 4.350 0.000 0.000 0.311 179 T C -0.907 173.427 174.700 -0.610 0.000 1.307 179 T CA -0.698 61.204 62.100 -0.331 0.000 1.019 179 T CB 1.014 69.744 68.868 -0.230 0.000 1.264 179 T HN 0.340 nan 8.240 nan 0.000 0.497 180 L N 3.677 124.360 121.223 -0.900 0.000 2.261 180 L HA 0.354 4.694 4.340 0.000 0.000 0.289 180 L C 1.479 178.076 176.870 -0.456 0.000 1.059 180 L CA -0.493 53.945 54.840 -0.670 0.000 0.816 180 L CB 1.433 43.046 42.059 -0.743 0.000 1.191 180 L HN 0.869 nan 8.230 nan 0.000 0.431 181 S N 2.060 117.536 115.700 -0.373 0.000 2.548 181 S HA 0.149 4.619 4.470 0.000 0.000 0.215 181 S C 0.741 175.126 174.600 -0.358 0.000 0.976 181 S CA -0.336 57.675 58.200 -0.316 0.000 0.908 181 S CB 0.145 63.188 63.200 -0.261 0.000 0.781 181 S HN 0.500 nan 8.310 nan 0.000 0.519 182 R N 2.215 122.437 120.500 -0.463 0.000 2.246 182 R HA 0.346 4.686 4.340 0.000 0.000 0.332 182 R C -2.240 173.624 176.300 -0.727 0.000 0.974 182 R CA -2.247 53.428 56.100 -0.708 0.000 0.837 182 R CB 0.865 30.525 30.300 -1.067 0.000 1.145 182 R HN 0.176 nan 8.270 nan 0.000 0.467 183 P HA -0.175 nan 4.420 nan 0.000 0.218 183 P C 0.940 178.044 177.300 -0.327 0.000 1.149 183 P CA 1.365 64.268 63.100 -0.329 0.000 0.817 183 P CB 0.007 31.608 31.700 -0.164 0.000 0.785 184 Y N -0.543 119.647 120.300 -0.184 0.000 2.373 184 Y HA 0.268 4.818 4.550 0.000 0.000 0.293 184 Y C 2.462 177.984 175.900 -0.630 0.000 1.129 184 Y CA 0.458 58.371 58.100 -0.312 0.000 1.226 184 Y CB -1.900 36.432 38.460 -0.214 0.000 1.000 184 Y HN -0.108 nan 8.280 nan 0.000 0.549 185 A N 1.462 123.794 122.820 -0.813 0.000 1.897 185 A HA 0.073 4.394 4.320 0.000 0.000 0.215 185 A C 2.505 179.856 177.584 -0.388 0.000 1.181 185 A CA 1.575 53.232 52.037 -0.634 0.000 0.620 185 A CB -1.295 17.479 19.000 -0.377 0.000 0.821 185 A HN 0.574 nan 8.150 nan 0.000 0.443 186 A N -0.026 122.589 122.820 -0.341 0.000 1.883 186 A HA -0.200 4.120 4.320 0.000 0.000 0.217 186 A C 2.235 179.742 177.584 -0.129 0.000 1.186 186 A CA 1.717 53.637 52.037 -0.195 0.000 0.624 186 A CB -0.523 18.360 19.000 -0.195 0.000 0.822 186 A HN 0.530 nan 8.150 nan 0.000 0.444 187 R N -0.700 119.701 120.500 -0.165 0.000 2.096 187 R HA -0.163 4.177 4.340 0.000 0.000 0.240 187 R C 2.482 178.726 176.300 -0.093 0.000 1.139 187 R CA 1.454 57.489 56.100 -0.109 0.000 0.952 187 R CB -0.502 29.728 30.300 -0.117 0.000 0.854 187 R HN 0.533 nan 8.270 nan 0.000 0.436 188 A N 0.509 123.195 122.820 -0.223 0.000 1.933 188 A HA -0.164 4.156 4.320 0.000 0.000 0.218 188 A C 2.060 179.755 177.584 0.186 0.000 1.175 188 A CA 1.297 53.249 52.037 -0.140 0.000 0.628 188 A CB -0.279 18.350 19.000 -0.618 0.000 0.814 188 A HN 0.141 nan 8.150 nan 0.000 0.444 189 M N -0.299 119.383 119.600 0.138 0.000 2.175 189 M HA -0.091 4.389 4.480 0.000 0.000 0.264 189 M C 1.859 178.277 176.300 0.197 0.000 1.063 189 M CA 1.267 56.715 55.300 0.248 0.000 1.119 189 M CB -1.414 31.304 32.600 0.198 0.000 1.377 189 M HN 0.546 nan 8.290 nan 0.000 0.415 190 E N 0.475 120.749 120.200 0.122 0.000 2.031 190 E HA -0.129 4.222 4.350 0.000 0.000 0.193 190 E C 2.051 178.723 176.600 0.120 0.000 0.994 190 E CA 1.321 57.782 56.400 0.102 0.000 0.800 190 E CB -0.246 29.490 29.700 0.060 0.000 0.752 190 E HN 0.493 nan 8.360 nan 0.000 0.447 191 A N 0.862 123.757 122.820 0.125 0.000 2.093 191 A HA -0.201 4.119 4.320 0.000 0.000 0.222 191 A C 1.954 179.647 177.584 0.182 0.000 1.162 191 A CA 1.250 53.373 52.037 0.144 0.000 0.655 191 A CB -0.291 18.800 19.000 0.152 0.000 0.805 191 A HN 0.175 nan 8.150 nan 0.000 0.461 192 I N -1.559 119.150 120.570 0.231 0.000 3.928 192 I HA 0.282 4.452 4.170 0.000 0.000 0.335 192 I C 1.489 177.690 176.117 0.141 0.000 1.325 192 I CA 0.616 62.039 61.300 0.206 0.000 1.107 192 I CB -0.093 38.081 38.000 0.291 0.000 1.014 192 I HN 0.469 nan 8.210 nan 0.000 0.400 193 G N 1.081 109.956 108.800 0.126 0.000 2.143 193 G HA2 -0.290 3.671 3.960 0.000 0.000 0.249 193 G HA3 -0.290 3.671 3.960 0.000 0.000 0.249 193 G C 0.565 175.525 174.900 0.100 0.000 0.981 193 G CA -0.011 45.146 45.100 0.094 0.000 0.665 193 G HN 0.416 nan 8.290 nan 0.000 0.528 194 K N 0.785 121.264 120.400 0.132 0.000 2.877 194 K HA 0.323 4.643 4.320 0.000 0.000 0.176 194 K C -2.884 173.797 176.600 0.135 0.000 1.075 194 K CA -1.820 54.547 56.287 0.132 0.000 0.939 194 K CB 1.924 34.530 32.500 0.176 0.000 1.237 194 K HN 0.099 nan 8.250 nan 0.000 0.607 195 P HA -0.093 nan 4.420 nan 0.000 0.262 195 P C 0.402 177.784 177.300 0.137 0.000 1.182 195 P CA 0.025 63.193 63.100 0.114 0.000 0.761 195 P CB 0.275 32.022 31.700 0.078 0.000 0.795 196 F N 4.869 124.830 119.950 0.019 0.000 2.063 196 F HA -0.286 4.241 4.527 0.000 0.000 0.298 196 F C 2.082 177.886 175.800 0.006 0.000 1.109 196 F CA 2.082 60.088 58.000 0.009 0.000 1.212 196 F CB -0.192 38.795 39.000 -0.022 0.000 0.973 196 F HN 0.388 nan 8.300 nan 0.000 0.480 197 E N 0.555 120.858 120.200 0.172 0.000 2.409 197 E HA -0.187 4.163 4.350 0.000 0.000 0.198 197 E C 1.490 178.065 176.600 -0.043 0.000 1.024 197 E CA 1.174 57.612 56.400 0.064 0.000 0.861 197 E CB -0.594 29.182 29.700 0.126 0.000 0.788 197 E HN 0.509 nan 8.360 nan 0.000 0.521 198 K N 0.357 120.736 120.400 -0.035 0.000 2.354 198 K HA 0.292 4.612 4.320 0.000 0.000 0.194 198 K C 0.815 177.378 176.600 -0.062 0.000 1.038 198 K CA 0.320 56.587 56.287 -0.034 0.000 1.052 198 K CB 0.735 33.237 32.500 0.003 0.000 0.861 198 K HN 0.104 nan 8.250 nan 0.000 0.535 199 A N 1.493 124.244 122.820 -0.115 0.000 2.406 199 A HA 0.414 4.735 4.320 0.000 0.000 0.243 199 A C 0.658 178.162 177.584 -0.134 0.000 1.082 199 A CA 0.062 52.036 52.037 -0.106 0.000 0.786 199 A CB 0.112 19.032 19.000 -0.134 0.000 1.029 199 A HN 0.266 nan 8.150 nan 0.000 0.495 200 G N -0.730 108.037 108.800 -0.054 0.000 2.616 200 G HA2 0.339 4.300 3.960 0.000 0.000 0.268 200 G HA3 0.339 4.300 3.960 0.000 0.000 0.268 200 G C 0.939 175.773 174.900 -0.111 0.000 1.213 200 G CA 0.059 45.134 45.100 -0.041 0.000 0.926 200 G HN 0.965 nan 8.290 nan 0.000 0.523 201 R N -0.487 119.908 120.500 -0.175 0.000 2.103 201 R HA -0.147 4.194 4.340 0.000 0.000 0.242 201 R C 1.886 177.947 176.300 -0.400 0.000 1.142 201 R CA 1.838 57.714 56.100 -0.374 0.000 0.960 201 R CB -0.324 29.618 30.300 -0.596 0.000 0.858 201 R HN 0.524 nan 8.270 nan 0.000 0.439 202 F N 0.792 120.740 119.950 -0.002 0.000 2.270 202 F HA -0.013 4.514 4.527 0.000 0.000 0.295 202 F C 2.101 177.941 175.800 0.066 0.000 1.087 202 F CA 0.835 58.854 58.000 0.033 0.000 1.365 202 F CB -0.228 38.798 39.000 0.044 0.000 1.056 202 F HN 0.013 nan 8.300 nan 0.000 0.506 203 D N 0.077 120.600 120.400 0.204 0.000 2.144 203 D HA -0.167 4.473 4.640 0.000 0.000 0.199 203 D C 2.091 178.463 176.300 0.120 0.000 0.984 203 D CA 1.123 55.240 54.000 0.194 0.000 0.834 203 D CB -0.379 40.511 40.800 0.151 0.000 0.955 203 D HN 0.381 nan 8.370 nan 0.000 0.465 204 Q N 0.037 119.813 119.800 -0.041 0.000 2.167 204 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 204 Q C 2.163 178.214 176.000 0.086 0.000 0.970 204 Q CA 0.707 56.455 55.803 -0.092 0.000 0.855 204 Q CB -0.030 28.449 28.738 -0.430 0.000 0.911 204 Q HN 0.453 nan 8.270 nan 0.000 0.438 205 Q N -0.079 119.736 119.800 0.025 0.000 2.096 205 Q HA -0.134 4.207 4.340 0.000 0.000 0.204 205 Q C 2.112 178.122 176.000 0.017 0.000 0.982 205 Q CA 1.517 57.330 55.803 0.016 0.000 0.850 205 Q CB -0.014 28.732 28.738 0.012 0.000 0.901 205 Q HN 0.200 nan 8.270 nan 0.000 0.422 206 S N 0.287 116.005 115.700 0.029 0.000 2.436 206 S HA -0.006 4.464 4.470 0.000 0.000 0.228 206 S C 1.829 176.511 174.600 0.136 0.000 1.014 206 S CA 0.730 58.887 58.200 -0.071 0.000 0.950 206 S CB -0.005 62.998 63.200 -0.329 0.000 0.784 206 S HN 0.286 nan 8.310 nan 0.000 0.504 207 M N 1.149 120.878 119.600 0.215 0.000 2.229 207 M HA -0.079 4.401 4.480 0.000 0.000 0.264 207 M C 2.281 178.635 176.300 0.089 0.000 1.063 207 M CA 1.013 56.416 55.300 0.171 0.000 1.114 207 M CB -0.642 32.147 32.600 0.315 0.000 1.387 207 M HN 0.367 nan 8.290 nan 0.000 0.420 208 V N -2.176 117.792 119.914 0.089 0.000 2.332 208 V HA -0.259 3.861 4.120 0.000 0.000 0.248 208 V C 2.086 178.183 176.094 0.004 0.000 1.055 208 V CA 1.958 64.250 62.300 -0.012 0.000 1.038 208 V CB -1.613 30.177 31.823 -0.056 0.000 0.651 208 V HN 0.570 nan 8.190 nan 0.000 0.450 209 C N 1.814 121.131 119.300 0.029 0.000 2.425 209 C HA 0.117 4.577 4.460 0.000 0.000 0.277 209 C C 2.901 177.986 174.990 0.157 0.000 1.280 209 C CA 0.693 59.760 59.018 0.081 0.000 1.744 209 C CB -2.052 25.671 27.740 -0.029 0.000 1.989 209 C HN 0.724 nan 8.230 nan 0.000 0.491 210 G N -0.244 108.629 108.800 0.121 0.000 2.708 210 G HA2 -0.103 3.857 3.960 0.000 0.000 0.210 210 G HA3 -0.103 3.857 3.960 0.000 0.000 0.210 210 G C 1.509 176.478 174.900 0.114 0.000 1.141 210 G CA 0.079 45.226 45.100 0.078 0.000 0.788 210 G HN 0.714 nan 8.290 nan 0.000 0.531 211 Q N -0.958 118.900 119.800 0.096 0.000 2.230 211 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 211 Q C 1.982 178.117 176.000 0.226 0.000 0.963 211 Q CA 1.231 57.115 55.803 0.136 0.000 0.866 211 Q CB 0.048 28.773 28.738 -0.022 0.000 0.931 211 Q HN 0.605 nan 8.270 nan 0.000 0.452 212 C N -2.076 117.281 119.300 0.094 0.000 3.276 212 C HA 0.140 4.601 4.460 0.000 0.000 0.512 212 C C 1.029 175.927 174.990 -0.153 0.000 1.376 212 C CA -0.498 58.504 59.018 -0.026 0.000 2.319 212 C CB -0.144 27.516 27.740 -0.134 0.000 3.330 212 C HN 0.413 nan 8.230 nan 0.000 0.596 213 H N 2.265 121.345 119.070 0.017 0.000 2.983 213 H HA 0.372 4.928 4.556 0.000 0.000 0.222 213 H C 0.025 175.488 175.328 0.226 0.000 1.828 213 H CA 0.804 56.884 56.048 0.054 0.000 1.309 213 H CB -0.280 29.515 29.762 0.056 0.000 1.644 213 H HN 0.456 nan 8.280 nan 0.000 0.561 214 V N -1.212 118.875 119.914 0.290 0.000 3.159 214 V HA 0.400 4.520 4.120 0.000 0.000 0.308 214 V C -0.186 176.079 176.094 0.285 0.000 1.190 214 V CA -1.405 61.054 62.300 0.264 0.000 1.037 214 V CB 2.775 34.492 31.823 -0.177 0.000 1.060 214 V HN 0.193 nan 8.190 nan 0.000 0.437 215 E N 2.080 122.437 120.200 0.263 0.000 2.338 215 E HA 0.532 4.882 4.350 0.000 0.000 0.272 215 E C -0.920 175.776 176.600 0.160 0.000 1.029 215 E CA 0.119 56.623 56.400 0.173 0.000 0.872 215 E CB 0.778 30.645 29.700 0.278 0.000 1.015 215 E HN 1.002 nan 8.360 nan 0.000 0.417 216 Y N 1.975 122.331 120.300 0.094 0.000 2.644 216 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 216 Y C -1.473 174.574 175.900 0.245 0.000 1.119 216 Y CA -1.479 56.714 58.100 0.156 0.000 1.060 216 Y CB 0.790 39.311 38.460 0.102 0.000 1.294 216 Y HN 0.556 nan 8.280 nan 0.000 0.472 217 Y N -0.935 119.413 120.300 0.080 0.000 2.677 217 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 217 Y C -2.252 173.744 175.900 0.160 0.000 1.154 217 Y CA -2.947 55.084 58.100 -0.116 0.000 1.070 217 Y CB 0.990 39.290 38.460 -0.267 0.000 1.294 217 Y HN 0.470 nan 8.280 nan 0.000 0.475 218 F N 1.870 121.833 119.950 0.021 0.000 2.405 218 F HA 0.375 4.902 4.527 0.000 0.000 0.355 218 F C -0.160 175.520 175.800 -0.201 0.000 1.121 218 F CA -1.143 56.792 58.000 -0.108 0.000 1.112 218 F CB 0.961 40.014 39.000 0.089 0.000 1.126 218 F HN 0.531 nan 8.300 nan 0.000 0.481 219 D N 1.737 122.008 120.400 -0.215 0.000 2.193 219 D HA 0.542 5.182 4.640 0.000 0.000 0.244 219 D C 0.389 176.662 176.300 -0.044 0.000 1.064 219 D CA 0.647 54.541 54.000 -0.175 0.000 0.845 219 D CB 1.433 42.031 40.800 -0.337 0.000 1.148 219 D HN 0.847 nan 8.370 nan 0.000 0.464 220 G N 3.345 112.188 108.800 0.071 0.000 2.828 220 G HA2 -0.249 3.711 3.960 0.000 0.000 0.463 220 G HA3 -0.249 3.711 3.960 0.000 0.000 0.463 220 G C 0.690 175.619 174.900 0.048 0.000 1.394 220 G CA 0.009 45.139 45.100 0.050 0.000 0.862 220 G HN 0.560 nan 8.290 nan 0.000 0.540 221 K N -0.102 120.323 120.400 0.041 0.000 2.155 221 K HA -0.025 4.295 4.320 0.000 0.000 0.203 221 K C 2.123 178.726 176.600 0.006 0.000 1.052 221 K CA 1.294 57.604 56.287 0.038 0.000 0.948 221 K CB -0.123 32.405 32.500 0.047 0.000 0.728 221 K HN 0.343 nan 8.250 nan 0.000 0.448 222 N N 1.233 119.931 118.700 -0.003 0.000 2.520 222 N HA -0.053 4.688 4.740 0.000 0.000 0.185 222 N C -0.609 174.806 175.510 -0.158 0.000 1.068 222 N CA 0.605 53.635 53.050 -0.033 0.000 0.911 222 N CB 0.021 38.538 38.487 0.049 0.000 0.961 222 N HN 0.070 nan 8.380 nan 0.000 0.446 223 K N -0.775 119.516 120.400 -0.182 0.000 3.393 223 K HA -0.184 4.136 4.320 0.000 0.000 0.272 223 K C -0.639 175.540 176.600 -0.700 0.000 1.004 223 K CA 0.317 56.420 56.287 -0.308 0.000 0.764 223 K CB -1.581 30.717 32.500 -0.337 0.000 1.373 223 K HN 0.272 nan 8.250 nan 0.000 0.458 224 A N 0.540 122.872 122.820 -0.813 0.000 2.351 224 A HA 0.451 4.771 4.320 0.000 0.000 0.257 224 A C 0.627 177.623 177.584 -0.979 0.000 1.087 224 A CA -0.553 50.481 52.037 -1.671 0.000 0.798 224 A CB 0.697 19.057 19.000 -1.066 0.000 1.033 224 A HN 0.192 nan 8.150 nan 0.000 0.488 225 V N 1.746 121.063 119.914 -0.994 0.000 2.637 225 V HA 0.302 4.422 4.120 0.000 0.000 0.296 225 V C 0.426 176.294 176.094 -0.378 0.000 1.046 225 V CA 0.393 62.438 62.300 -0.425 0.000 1.066 225 V CB 0.613 32.044 31.823 -0.653 0.000 0.968 225 V HN 0.910 nan 8.190 nan 0.000 0.483 226 K N 4.778 125.041 120.400 -0.228 0.000 2.535 226 K HA 0.474 4.794 4.320 0.000 0.000 0.251 226 K C -1.205 175.471 176.600 0.127 0.000 0.942 226 K CA -0.559 55.592 56.287 -0.227 0.000 0.798 226 K CB 1.421 33.649 32.500 -0.453 0.000 1.267 226 K HN 0.504 nan 8.250 nan 0.000 0.434 227 F N 4.925 124.727 119.950 -0.247 0.000 2.438 227 F HA 0.247 4.774 4.527 0.000 0.000 0.356 227 F C -1.318 174.276 175.800 -0.343 0.000 1.099 227 F CA -2.313 55.418 58.000 -0.449 0.000 1.185 227 F CB 1.101 39.314 39.000 -1.310 0.000 1.115 227 F HN 0.327 nan 8.300 nan 0.000 0.526 228 P HA -0.040 nan 4.420 nan 0.000 0.225 228 P C -0.183 176.987 177.300 -0.217 0.000 1.768 228 P CA 0.144 63.016 63.100 -0.381 0.000 0.943 228 P CB -0.320 31.063 31.700 -0.529 0.000 1.936 229 W N 0.041 121.178 121.300 -0.272 0.000 3.220 229 W HA 0.123 4.784 4.660 0.000 0.000 0.328 229 W C 1.116 177.541 176.519 -0.155 0.000 1.205 229 W CA -0.336 56.934 57.345 -0.125 0.000 1.773 229 W CB -0.621 28.882 29.460 0.071 0.000 1.086 229 W HN 0.115 nan 8.180 nan 0.000 0.622 230 D N 0.398 120.748 120.400 -0.083 0.000 2.158 230 D HA -0.166 4.474 4.640 0.000 0.000 0.197 230 D C 1.003 177.332 176.300 0.048 0.000 0.995 230 D CA 1.628 55.634 54.000 0.010 0.000 0.846 230 D CB -0.155 40.675 40.800 0.050 0.000 0.941 230 D HN 0.113 nan 8.370 nan 0.000 0.456 231 D N -0.512 119.899 120.400 0.018 0.000 2.340 231 D HA 0.340 4.980 4.640 0.000 0.000 0.217 231 D C 1.102 177.423 176.300 0.036 0.000 1.081 231 D CA 0.436 54.468 54.000 0.053 0.000 0.842 231 D CB 0.817 41.669 40.800 0.087 0.000 0.934 231 D HN 0.216 nan 8.370 nan 0.000 0.511 232 G N 0.567 109.385 108.800 0.029 0.000 2.462 232 G HA2 -0.150 3.810 3.960 0.000 0.000 0.685 232 G HA3 -0.150 3.810 3.960 0.000 0.000 0.685 232 G C 0.016 174.888 174.900 -0.046 0.000 1.295 232 G CA -0.541 44.556 45.100 -0.005 0.000 0.941 232 G HN 0.059 nan 8.290 nan 0.000 0.554 233 M N 0.161 119.685 119.600 -0.127 0.000 2.346 233 M HA 0.206 4.686 4.480 0.000 0.000 0.280 233 M C 0.750 177.009 176.300 -0.068 0.000 1.075 233 M CA -0.174 55.005 55.300 -0.203 0.000 0.989 233 M CB 0.318 32.640 32.600 -0.463 0.000 1.447 233 M HN 0.240 nan 8.290 nan 0.000 0.511 234 K N 0.794 121.183 120.400 -0.018 0.000 2.138 234 K HA 0.141 4.461 4.320 0.000 0.000 0.251 234 K C 1.147 177.806 176.600 0.098 0.000 1.015 234 K CA -0.115 56.183 56.287 0.018 0.000 0.917 234 K CB 1.619 34.126 32.500 0.011 0.000 1.021 234 K HN -0.138 nan 8.250 nan 0.000 0.485 235 V N 1.913 121.886 119.914 0.098 0.000 2.282 235 V HA -0.279 3.842 4.120 0.000 0.000 0.249 235 V C 2.157 178.418 176.094 0.279 0.000 1.057 235 V CA 2.322 64.736 62.300 0.189 0.000 1.032 235 V CB -0.319 31.542 31.823 0.063 0.000 0.645 235 V HN 0.815 nan 8.190 nan 0.000 0.447 236 E N -0.248 120.046 120.200 0.158 0.000 2.204 236 E HA -0.207 4.143 4.350 0.000 0.000 0.194 236 E C 1.828 178.501 176.600 0.121 0.000 0.989 236 E CA 1.324 57.804 56.400 0.133 0.000 0.824 236 E CB -0.883 28.856 29.700 0.066 0.000 0.756 236 E HN 0.654 nan 8.360 nan 0.000 0.477 237 N N 1.511 120.277 118.700 0.111 0.000 2.025 237 N HA -0.104 4.636 4.740 0.000 0.000 0.194 237 N C 2.044 177.626 175.510 0.120 0.000 1.044 237 N CA 1.653 54.758 53.050 0.092 0.000 0.851 237 N CB -0.455 38.068 38.487 0.061 0.000 1.036 237 N HN 0.233 nan 8.380 nan 0.000 0.422 238 M N 0.853 120.553 119.600 0.167 0.000 2.213 238 M HA -0.125 4.355 4.480 0.000 0.000 0.263 238 M C 2.128 178.497 176.300 0.114 0.000 1.062 238 M CA 1.168 56.553 55.300 0.142 0.000 1.105 238 M CB -0.234 32.591 32.600 0.376 0.000 1.385 238 M HN 0.237 nan 8.290 nan 0.000 0.417 239 E N 0.350 120.666 120.200 0.193 0.000 2.031 239 E HA -0.229 4.121 4.350 0.000 0.000 0.193 239 E C 2.071 178.685 176.600 0.022 0.000 0.994 239 E CA 1.327 57.747 56.400 0.033 0.000 0.800 239 E CB 0.129 29.921 29.700 0.153 0.000 0.752 239 E HN 0.504 nan 8.360 nan 0.000 0.447 240 Q N -0.400 119.428 119.800 0.047 0.000 2.119 240 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 240 Q C 2.088 178.102 176.000 0.023 0.000 0.972 240 Q CA 1.267 57.087 55.803 0.028 0.000 0.847 240 Q CB -0.750 28.008 28.738 0.033 0.000 0.903 240 Q HN 0.475 nan 8.270 nan 0.000 0.433 241 Y N 1.080 121.319 120.300 -0.101 0.000 2.081 241 Y HA -0.330 4.220 4.550 0.000 0.000 0.280 241 Y C 1.989 177.757 175.900 -0.220 0.000 1.163 241 Y CA 1.689 59.681 58.100 -0.179 0.000 1.135 241 Y CB -0.569 37.724 38.460 -0.279 0.000 0.970 241 Y HN -0.033 nan 8.280 nan 0.000 0.498 242 Y N 0.694 120.868 120.300 -0.210 0.000 2.224 242 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 242 Y C 2.326 178.075 175.900 -0.253 0.000 1.146 242 Y CA 1.658 59.550 58.100 -0.347 0.000 1.182 242 Y CB -0.712 37.542 38.460 -0.343 0.000 0.983 242 Y HN 0.225 nan 8.280 nan 0.000 0.524 243 D N -0.268 120.122 120.400 -0.017 0.000 2.117 243 D HA -0.133 4.507 4.640 0.000 0.000 0.198 243 D C 2.053 178.315 176.300 -0.062 0.000 0.982 243 D CA 1.001 54.990 54.000 -0.018 0.000 0.828 243 D CB -0.071 40.747 40.800 0.031 0.000 0.967 243 D HN 0.114 nan 8.370 nan 0.000 0.464 244 K N 0.896 121.232 120.400 -0.106 0.000 2.059 244 K HA -0.127 4.193 4.320 0.000 0.000 0.212 244 K C 2.124 178.653 176.600 -0.118 0.000 1.050 244 K CA 0.808 57.031 56.287 -0.107 0.000 0.927 244 K CB -0.716 31.704 32.500 -0.134 0.000 0.714 244 K HN 0.442 nan 8.250 nan 0.000 0.447 245 I N -2.522 117.938 120.570 -0.184 0.000 3.861 245 I HA 0.332 4.503 4.170 0.000 0.000 0.329 245 I C 0.271 176.369 176.117 -0.031 0.000 1.321 245 I CA 0.046 61.275 61.300 -0.118 0.000 1.126 245 I CB -0.277 37.612 38.000 -0.184 0.000 1.018 245 I HN -0.013 nan 8.210 nan 0.000 0.407 246 A N 1.485 124.282 122.820 -0.038 0.000 2.596 246 A HA -0.290 4.030 4.320 0.000 0.000 0.300 246 A C 0.144 177.719 177.584 -0.016 0.000 1.495 246 A CA 0.816 52.833 52.037 -0.035 0.000 0.769 246 A CB -2.694 16.279 19.000 -0.044 0.000 1.047 246 A HN 0.724 nan 8.150 nan 0.000 0.436 247 F N 0.804 120.680 119.950 -0.123 0.000 2.384 247 F HA 0.610 5.138 4.527 0.000 0.000 0.338 247 F C 0.522 176.202 175.800 -0.199 0.000 1.103 247 F CA 0.392 58.321 58.000 -0.119 0.000 1.157 247 F CB 1.293 40.237 39.000 -0.093 0.000 1.167 247 F HN 0.221 nan 8.300 nan 0.000 0.529 248 S N 4.819 119.823 115.700 -1.160 0.000 2.536 248 S HA 0.229 4.699 4.470 0.000 0.000 0.287 248 S C 0.017 173.942 174.600 -1.125 0.000 1.101 248 S CA -0.770 56.872 58.200 -0.931 0.000 0.950 248 S CB 1.846 64.716 63.200 -0.550 0.000 1.056 248 S HN 0.700 nan 8.310 nan 0.000 0.481 249 D N 0.484 120.550 120.400 -0.557 0.000 2.183 249 D HA 0.109 4.749 4.640 0.000 0.000 0.205 249 D C 0.264 176.630 176.300 0.112 0.000 0.962 249 D CA 1.090 55.016 54.000 -0.122 0.000 0.849 249 D CB 0.388 41.215 40.800 0.044 0.000 0.978 249 D HN 0.690 nan 8.370 nan 0.000 0.488 250 W N -0.667 120.452 121.300 -0.303 0.000 2.929 250 W HA 0.317 4.977 4.660 0.000 0.000 0.363 250 W C -1.984 174.435 176.519 -0.166 0.000 1.168 250 W CA -0.744 56.505 57.345 -0.160 0.000 1.163 250 W CB 0.449 29.888 29.460 -0.036 0.000 1.455 250 W HN -0.478 nan 8.180 nan 0.000 0.568 251 T N 2.890 117.258 114.554 -0.311 0.000 2.756 251 T HA 0.223 4.573 4.350 0.000 0.000 0.290 251 T C -0.497 174.016 174.700 -0.311 0.000 0.985 251 T CA -0.451 61.399 62.100 -0.416 0.000 0.955 251 T CB 0.616 69.380 68.868 -0.174 0.000 0.930 251 T HN 0.527 nan 8.240 nan 0.000 0.451 252 N N 1.835 120.243 118.700 -0.488 0.000 2.454 252 N HA -0.006 4.734 4.740 0.000 0.000 0.260 252 N C 1.381 176.856 175.510 -0.057 0.000 1.218 252 N CA 0.010 52.991 53.050 -0.115 0.000 0.904 252 N CB 0.617 38.951 38.487 -0.255 0.000 1.065 252 N HN 0.539 nan 8.380 nan 0.000 0.462 253 S N 2.978 118.694 115.700 0.026 0.000 2.528 253 S HA 0.032 4.502 4.470 0.000 0.000 0.219 253 S C 1.518 176.085 174.600 -0.054 0.000 0.985 253 S CA 0.022 58.227 58.200 0.007 0.000 0.914 253 S CB -0.108 63.125 63.200 0.054 0.000 0.776 253 S HN 0.550 nan 8.310 nan 0.000 0.526 254 L N 1.857 123.000 121.223 -0.133 0.000 2.102 254 L HA 0.067 4.407 4.340 0.000 0.000 0.202 254 L C 2.658 179.461 176.870 -0.112 0.000 1.076 254 L CA 1.383 56.114 54.840 -0.181 0.000 0.761 254 L CB -0.467 41.351 42.059 -0.400 0.000 0.921 254 L HN 0.516 nan 8.230 nan 0.000 0.444 255 S N -2.595 113.058 115.700 -0.078 0.000 2.539 255 S HA 0.114 4.584 4.470 0.000 0.000 0.221 255 S C 0.832 175.404 174.600 -0.047 0.000 0.987 255 S CA -0.279 57.914 58.200 -0.012 0.000 0.929 255 S CB 0.485 63.764 63.200 0.132 0.000 0.832 255 S HN 0.152 nan 8.310 nan 0.000 0.492 256 K N 1.209 121.565 120.400 -0.074 0.000 3.274 256 K HA -0.111 4.209 4.320 0.000 0.000 0.300 256 K C -0.377 176.144 176.600 -0.131 0.000 1.230 256 K CA 1.120 57.352 56.287 -0.091 0.000 0.884 256 K CB -2.779 29.681 32.500 -0.066 0.000 1.242 256 K HN 0.618 nan 8.250 nan 0.000 0.467 257 T N 1.995 116.459 114.554 -0.150 0.000 2.884 257 T HA 0.319 4.669 4.350 0.000 0.000 0.298 257 T C -2.491 172.012 174.700 -0.330 0.000 0.998 257 T CA -1.172 60.808 62.100 -0.199 0.000 1.124 257 T CB 1.161 69.938 68.868 -0.152 0.000 0.931 257 T HN -0.120 nan 8.240 nan 0.000 0.531 258 P HA 0.244 nan 4.420 nan 0.000 0.277 258 P C -0.388 176.613 177.300 -0.498 0.000 1.354 258 P CA -0.296 62.565 63.100 -0.398 0.000 0.891 258 P CB 0.300 31.821 31.700 -0.298 0.000 1.058 259 M N 3.107 122.244 119.600 -0.771 0.000 2.444 259 M HA 0.414 4.894 4.480 0.000 0.000 0.319 259 M C 0.073 176.011 176.300 -0.603 0.000 1.183 259 M CA -0.678 54.117 55.300 -0.841 0.000 1.032 259 M CB 0.684 32.221 32.600 -1.772 0.000 1.569 259 M HN 0.155 nan 8.290 nan 0.000 0.468 260 L N 1.465 122.502 121.223 -0.311 0.000 2.329 260 L HA 0.497 4.837 4.340 0.000 0.000 0.279 260 L C -0.267 176.707 176.870 0.173 0.000 1.014 260 L CA -0.816 53.917 54.840 -0.178 0.000 0.814 260 L CB 1.724 43.556 42.059 -0.378 0.000 1.257 260 L HN 0.543 nan 8.230 nan 0.000 0.424 261 K N 2.529 122.992 120.400 0.104 0.000 2.265 261 K HA 0.672 4.993 4.320 0.000 0.000 0.267 261 K C -0.594 176.011 176.600 0.008 0.000 0.994 261 K CA -0.224 56.063 56.287 -0.001 0.000 0.860 261 K CB 1.635 33.895 32.500 -0.399 0.000 1.099 261 K HN 0.596 nan 8.250 nan 0.000 0.448 262 A N 3.899 126.683 122.820 -0.059 0.000 2.340 262 A HA 0.474 4.794 4.320 0.000 0.000 0.268 262 A C -0.886 176.470 177.584 -0.381 0.000 1.100 262 A CA -0.277 51.639 52.037 -0.201 0.000 0.803 262 A CB 0.448 19.181 19.000 -0.444 0.000 1.043 262 A HN 0.731 nan 8.150 nan 0.000 0.488 263 Q N 0.466 120.038 119.800 -0.381 0.000 2.285 263 Q HA 0.430 4.770 4.340 0.000 0.000 0.269 263 Q C -1.005 174.658 176.000 -0.561 0.000 1.030 263 Q CA -0.499 54.941 55.803 -0.605 0.000 0.788 263 Q CB 1.365 29.633 28.738 -0.785 0.000 1.266 263 Q HN 0.955 nan 8.270 nan 0.000 0.438 264 H N -0.127 118.992 119.070 0.081 0.000 1.828 264 H HA -0.153 4.403 4.556 0.000 0.000 0.319 264 H C -2.236 173.195 175.328 0.172 0.000 0.826 264 H CA 0.141 56.277 56.048 0.147 0.000 1.059 264 H CB -1.119 28.780 29.762 0.229 0.000 1.545 264 H HN 0.386 nan 8.280 nan 0.000 0.285 265 P HA 0.021 nan 4.420 nan 0.000 0.212 265 P C 0.553 178.013 177.300 0.266 0.000 1.816 265 P CA -0.271 62.979 63.100 0.250 0.000 0.944 265 P CB 0.446 32.233 31.700 0.144 0.000 1.896 266 E N -0.448 119.944 120.200 0.320 0.000 2.107 266 E HA -0.220 4.131 4.350 0.000 0.000 0.191 266 E C 1.480 178.199 176.600 0.199 0.000 0.982 266 E CA 0.932 57.478 56.400 0.243 0.000 0.809 266 E CB -1.115 28.698 29.700 0.189 0.000 0.756 266 E HN 0.283 nan 8.360 nan 0.000 0.459 267 Y N 2.522 122.945 120.300 0.204 0.000 2.097 267 Y HA -0.242 4.309 4.550 0.000 0.000 0.282 267 Y C 2.086 178.136 175.900 0.249 0.000 1.152 267 Y CA 2.495 60.741 58.100 0.243 0.000 1.136 267 Y CB -0.102 38.550 38.460 0.320 0.000 0.975 267 Y HN -0.027 nan 8.280 nan 0.000 0.498 268 E N -1.233 119.065 120.200 0.163 0.000 2.110 268 E HA -0.168 4.182 4.350 0.000 0.000 0.193 268 E C 2.261 178.828 176.600 -0.055 0.000 0.988 268 E CA 1.938 58.309 56.400 -0.049 0.000 0.804 268 E CB -0.467 29.226 29.700 -0.012 0.000 0.745 268 E HN 0.335 nan 8.360 nan 0.000 0.458 269 T N -0.629 113.951 114.554 0.043 0.000 2.937 269 T HA -0.080 4.271 4.350 0.000 0.000 0.260 269 T C 1.189 175.925 174.700 0.060 0.000 1.051 269 T CA 0.802 62.933 62.100 0.051 0.000 1.141 269 T CB -0.283 68.652 68.868 0.113 0.000 0.879 269 T HN 0.410 nan 8.240 nan 0.000 0.459 270 W N 2.218 123.430 121.300 -0.148 0.000 2.358 270 W HA -0.195 4.465 4.660 0.000 0.000 0.303 270 W C 2.443 178.841 176.519 -0.201 0.000 1.208 270 W CA 2.125 59.349 57.345 -0.202 0.000 1.274 270 W CB -0.822 28.430 29.460 -0.347 0.000 1.138 270 W HN 0.260 nan 8.180 nan 0.000 0.515 271 T N -1.095 113.163 114.554 -0.492 0.000 2.915 271 T HA -0.077 4.273 4.350 0.000 0.000 0.269 271 T C 1.834 176.214 174.700 -0.532 0.000 1.071 271 T CA 1.631 63.217 62.100 -0.856 0.000 1.132 271 T CB -0.745 67.793 68.868 -0.550 0.000 0.878 271 T HN 0.198 nan 8.240 nan 0.000 0.479 272 A N 1.273 123.904 122.820 -0.315 0.000 2.066 272 A HA 0.499 4.819 4.320 0.000 0.000 0.218 272 A C 1.559 179.034 177.584 -0.181 0.000 1.157 272 A CA 0.627 52.541 52.037 -0.204 0.000 0.670 272 A CB -1.015 17.912 19.000 -0.121 0.000 0.804 272 A HN 0.711 nan 8.150 nan 0.000 0.453 273 G N -1.488 107.191 108.800 -0.202 0.000 2.528 273 G HA2 0.406 4.366 3.960 0.000 0.000 0.289 273 G HA3 0.406 4.366 3.960 0.000 0.000 0.289 273 G C 0.631 175.434 174.900 -0.162 0.000 1.192 273 G CA -0.215 44.816 45.100 -0.115 0.000 0.921 273 G HN 0.116 nan 8.290 nan 0.000 0.512 274 I N -0.849 119.660 120.570 -0.101 0.000 2.546 274 I HA -0.008 4.162 4.170 0.000 0.000 0.255 274 I C 2.238 178.237 176.117 -0.197 0.000 1.163 274 I CA 1.340 62.546 61.300 -0.157 0.000 1.457 274 I CB -0.289 37.615 38.000 -0.159 0.000 1.092 274 I HN 0.613 nan 8.210 nan 0.000 0.434 275 H N -0.672 118.339 119.070 -0.099 0.000 2.363 275 H HA 0.065 4.621 4.556 0.000 0.000 0.301 275 H C 2.266 177.472 175.328 -0.204 0.000 1.074 275 H CA 1.468 57.477 56.048 -0.065 0.000 1.354 275 H CB -0.593 29.211 29.762 0.070 0.000 1.397 275 H HN 0.360 nan 8.280 nan 0.000 0.516 276 G N 0.711 109.241 108.800 -0.451 0.000 2.422 276 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 276 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 276 G C 1.422 175.962 174.900 -0.599 0.000 1.146 276 G CA 0.569 45.018 45.100 -1.084 0.000 0.769 276 G HN 0.308 nan 8.290 nan 0.000 0.547 277 K N 0.246 120.407 120.400 -0.398 0.000 2.280 277 K HA 0.005 4.325 4.320 0.000 0.000 0.202 277 K C 1.194 177.685 176.600 -0.181 0.000 1.047 277 K CA 0.623 56.754 56.287 -0.260 0.000 0.942 277 K CB 0.039 32.419 32.500 -0.200 0.000 0.739 277 K HN 0.192 nan 8.250 nan 0.000 0.457 278 N N 1.035 119.641 118.700 -0.158 0.000 2.273 278 N HA -0.011 4.729 4.740 0.000 0.000 0.231 278 N C -0.592 174.885 175.510 -0.054 0.000 1.134 278 N CA 0.027 53.017 53.050 -0.099 0.000 0.856 278 N CB 0.261 38.690 38.487 -0.096 0.000 1.068 278 N HN 0.227 nan 8.380 nan 0.000 0.510 279 N N 0.678 119.347 118.700 -0.053 0.000 2.708 279 N HA -0.186 4.554 4.740 0.000 0.000 0.251 279 N C -0.891 174.699 175.510 0.133 0.000 1.017 279 N CA -0.157 52.926 53.050 0.056 0.000 0.742 279 N CB -0.499 38.014 38.487 0.044 0.000 0.943 279 N HN -0.078 nan 8.380 nan 0.000 0.539 280 V N 1.801 121.820 119.914 0.174 0.000 2.439 280 V HA 0.103 4.224 4.120 0.000 0.000 0.271 280 V C 1.187 177.534 176.094 0.422 0.000 1.040 280 V CA 0.188 62.628 62.300 0.233 0.000 1.002 280 V CB 0.847 32.832 31.823 0.271 0.000 1.000 280 V HN 0.327 nan 8.190 nan 0.000 0.477 281 T N 1.588 116.315 114.554 0.288 0.000 2.902 281 T HA 0.151 4.501 4.350 0.000 0.000 0.280 281 T C 1.316 175.999 174.700 -0.029 0.000 0.992 281 T CA -0.482 61.737 62.100 0.199 0.000 1.015 281 T CB 1.145 70.116 68.868 0.172 0.000 1.044 281 T HN 0.612 nan 8.240 nan 0.000 0.520 282 C N 0.533 119.649 119.300 -0.307 0.000 2.410 282 C HA -0.012 4.448 4.460 0.000 0.000 0.281 282 C C 2.599 177.564 174.990 -0.041 0.000 1.318 282 C CA -0.138 58.738 59.018 -0.236 0.000 1.776 282 C CB -1.765 25.759 27.740 -0.360 0.000 1.942 282 C HN 0.825 nan 8.230 nan 0.000 0.508 283 I N 1.576 122.123 120.570 -0.038 0.000 2.353 283 I HA -0.125 4.045 4.170 0.000 0.000 0.248 283 I C 2.121 178.240 176.117 0.002 0.000 1.119 283 I CA 1.500 62.798 61.300 -0.004 0.000 1.417 283 I CB -0.753 37.254 38.000 0.012 0.000 1.078 283 I HN 0.278 nan 8.210 nan 0.000 0.421 284 D N -0.181 120.228 120.400 0.014 0.000 2.158 284 D HA -0.191 4.449 4.640 0.000 0.000 0.197 284 D C 2.149 178.399 176.300 -0.083 0.000 0.995 284 D CA 1.558 55.551 54.000 -0.012 0.000 0.846 284 D CB -0.085 40.722 40.800 0.012 0.000 0.941 284 D HN 0.382 nan 8.370 nan 0.000 0.456 285 C N -1.009 118.215 119.300 -0.127 0.000 2.609 285 C HA 0.117 4.577 4.460 0.000 0.000 0.305 285 C C 2.203 177.003 174.990 -0.317 0.000 1.319 285 C CA -0.232 58.621 59.018 -0.275 0.000 1.793 285 C CB -0.393 27.106 27.740 -0.403 0.000 2.260 285 C HN 0.416 nan 8.230 nan 0.000 0.535 286 H N -0.627 118.377 119.070 -0.110 0.000 2.639 286 H HA 0.303 4.860 4.556 0.000 0.000 0.267 286 H C 0.580 175.854 175.328 -0.089 0.000 0.958 286 H CA 0.782 56.769 56.048 -0.101 0.000 1.221 286 H CB 0.297 29.988 29.762 -0.120 0.000 1.446 286 H HN 0.412 nan 8.280 nan 0.000 0.512 287 M N 2.275 121.887 119.600 0.020 0.000 2.693 287 M HA 0.229 4.710 4.480 0.000 0.000 0.224 287 M C -2.694 173.586 176.300 -0.033 0.000 1.149 287 M CA -1.589 53.698 55.300 -0.021 0.000 0.622 287 M CB 2.347 34.910 32.600 -0.062 0.000 1.443 287 M HN -0.144 nan 8.290 nan 0.000 0.431 288 P HA 0.069 nan 4.420 nan 0.000 0.269 288 P C -0.736 176.516 177.300 -0.081 0.000 1.215 288 P CA 0.006 63.069 63.100 -0.062 0.000 0.780 288 P CB 0.834 32.488 31.700 -0.077 0.000 0.898 289 K N 1.085 121.442 120.400 -0.070 0.000 2.237 289 K HA 0.458 4.778 4.320 0.000 0.000 0.270 289 K C 0.171 176.679 176.600 -0.153 0.000 1.015 289 K CA -0.467 55.761 56.287 -0.098 0.000 0.949 289 K CB 0.789 33.268 32.500 -0.034 0.000 0.976 289 K HN 0.306 nan 8.250 nan 0.000 0.472 290 V N 1.186 120.939 119.914 -0.270 0.000 3.130 290 V HA 0.250 4.370 4.120 0.000 0.000 0.308 290 V C -1.233 174.716 176.094 -0.241 0.000 1.413 290 V CA -0.947 61.189 62.300 -0.273 0.000 1.053 290 V CB 2.617 34.227 31.823 -0.354 0.000 1.075 290 V HN 0.666 nan 8.190 nan 0.000 0.465 291 Q N 1.203 120.958 119.800 -0.076 0.000 2.340 291 Q HA 0.436 4.776 4.340 0.000 0.000 0.268 291 Q C -0.833 175.316 176.000 0.249 0.000 1.031 291 Q CA -0.851 55.008 55.803 0.094 0.000 0.804 291 Q CB 1.883 30.660 28.738 0.065 0.000 1.286 291 Q HN 0.657 nan 8.270 nan 0.000 0.448 292 N N 0.648 119.548 118.700 0.332 0.000 2.226 292 N HA -0.119 4.621 4.740 0.000 0.000 0.232 292 N C 0.685 176.276 175.510 0.135 0.000 1.255 292 N CA 0.559 53.742 53.050 0.221 0.000 0.855 292 N CB 0.631 39.193 38.487 0.125 0.000 1.095 292 N HN 0.835 nan 8.380 nan 0.000 0.444 293 A N 1.852 124.733 122.820 0.101 0.000 2.194 293 A HA -0.167 4.153 4.320 0.000 0.000 0.220 293 A C 0.711 178.328 177.584 0.055 0.000 1.162 293 A CA 1.478 53.556 52.037 0.069 0.000 0.674 293 A CB -0.225 18.806 19.000 0.053 0.000 0.789 293 A HN 0.769 nan 8.150 nan 0.000 0.470 294 E N -1.739 118.496 120.200 0.058 0.000 2.887 294 E HA 0.374 4.724 4.350 0.000 0.000 0.206 294 E C 0.723 177.355 176.600 0.052 0.000 0.983 294 E CA -0.025 56.401 56.400 0.044 0.000 1.141 294 E CB 0.091 29.809 29.700 0.031 0.000 1.061 294 E HN 0.540 nan 8.360 nan 0.000 0.468 295 G N 2.333 111.174 108.800 0.068 0.000 2.212 295 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 295 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 295 G C 0.128 175.076 174.900 0.081 0.000 1.002 295 G CA 0.413 45.554 45.100 0.069 0.000 0.729 295 G HN 0.043 nan 8.290 nan 0.000 0.517 296 K N -0.384 120.076 120.400 0.100 0.000 2.298 296 K HA 0.520 4.841 4.320 0.000 0.000 0.280 296 K C 0.260 176.975 176.600 0.191 0.000 1.032 296 K CA -0.988 55.367 56.287 0.113 0.000 0.958 296 K CB 1.657 34.209 32.500 0.087 0.000 0.978 296 K HN 0.200 nan 8.250 nan 0.000 0.472 297 L N 4.370 125.686 121.223 0.154 0.000 2.312 297 L HA 0.344 4.684 4.340 0.000 0.000 0.281 297 L C -0.713 176.296 176.870 0.232 0.000 1.070 297 L CA -0.102 54.822 54.840 0.140 0.000 0.805 297 L CB 0.164 42.267 42.059 0.072 0.000 1.174 297 L HN 0.658 nan 8.230 nan 0.000 0.434 298 Y N 0.276 120.611 120.300 0.058 0.000 2.705 298 Y HA 0.709 5.259 4.550 0.000 0.000 0.332 298 Y C -0.656 175.306 175.900 0.103 0.000 1.221 298 Y CA -1.014 57.132 58.100 0.075 0.000 1.059 298 Y CB 0.931 39.434 38.460 0.072 0.000 1.298 298 Y HN 0.572 nan 8.280 nan 0.000 0.459 299 T N -0.150 114.507 114.554 0.172 0.000 2.767 299 T HA 0.238 4.588 4.350 0.000 0.000 0.288 299 T C -0.650 174.171 174.700 0.202 0.000 0.963 299 T CA -0.649 61.505 62.100 0.089 0.000 1.019 299 T CB 0.992 69.952 68.868 0.153 0.000 0.923 299 T HN 0.689 nan 8.240 nan 0.000 0.468 300 D N 1.234 121.631 120.400 -0.005 0.000 2.401 300 D HA 0.073 4.713 4.640 0.000 0.000 0.254 300 D C 0.396 176.825 176.300 0.214 0.000 1.192 300 D CA 0.122 54.182 54.000 0.100 0.000 0.885 300 D CB 0.609 41.405 40.800 -0.007 0.000 1.147 300 D HN 0.705 nan 8.370 nan 0.000 0.478 301 H N 1.778 120.968 119.070 0.202 0.000 2.586 301 H HA 0.132 4.688 4.556 0.000 0.000 0.273 301 H C 0.393 175.813 175.328 0.152 0.000 0.997 301 H CA 0.003 56.181 56.048 0.217 0.000 1.177 301 H CB 0.371 30.323 29.762 0.318 0.000 1.471 301 H HN 0.230 nan 8.280 nan 0.000 0.538 302 K N 1.991 122.508 120.400 0.195 0.000 2.199 302 K HA 0.055 4.375 4.320 0.000 0.000 0.226 302 K C -0.593 176.021 176.600 0.024 0.000 1.237 302 K CA -0.118 56.218 56.287 0.082 0.000 1.170 302 K CB -0.780 31.766 32.500 0.076 0.000 1.418 302 K HN 0.286 nan 8.250 nan 0.000 0.255 303 I N 2.911 123.463 120.570 -0.031 0.000 2.578 303 I HA 0.006 4.176 4.170 0.000 0.000 0.286 303 I C 0.982 177.038 176.117 -0.101 0.000 1.126 303 I CA 0.229 61.473 61.300 -0.094 0.000 1.380 303 I CB 0.510 38.362 38.000 -0.247 0.000 1.408 303 I HN 0.686 nan 8.210 nan 0.000 0.532 304 G N 5.900 114.715 108.800 0.024 0.000 2.827 304 G HA2 0.077 4.037 3.960 0.000 0.000 0.202 304 G HA3 0.077 4.037 3.960 0.000 0.000 0.202 304 G C -0.985 174.009 174.900 0.156 0.000 1.185 304 G CA -0.488 44.648 45.100 0.059 0.000 0.920 304 G HN 0.462 nan 8.290 nan 0.000 0.550 305 N N 1.426 120.195 118.700 0.115 0.000 2.442 305 N HA 0.272 5.013 4.740 0.000 0.000 0.265 305 N C -1.574 173.960 175.510 0.040 0.000 1.138 305 N CA -1.362 51.756 53.050 0.114 0.000 0.956 305 N CB 1.935 40.514 38.487 0.154 0.000 1.067 305 N HN -0.102 nan 8.380 nan 0.000 0.474 306 P HA -0.066 nan 4.420 nan 0.000 0.218 306 P C 0.916 178.145 177.300 -0.120 0.000 1.148 306 P CA 1.155 64.116 63.100 -0.231 0.000 0.822 306 P CB 0.030 31.435 31.700 -0.491 0.000 0.784 307 F N -0.219 119.767 119.950 0.061 0.000 2.333 307 F HA -0.165 4.362 4.527 0.000 0.000 0.300 307 F C 1.747 177.620 175.800 0.121 0.000 1.083 307 F CA 0.903 58.987 58.000 0.140 0.000 1.395 307 F CB -0.594 38.463 39.000 0.095 0.000 1.056 307 F HN -0.089 nan 8.300 nan 0.000 0.529 308 D N -0.523 120.016 120.400 0.231 0.000 2.309 308 D HA -0.141 4.499 4.640 0.000 0.000 0.212 308 D C 1.092 177.474 176.300 0.137 0.000 0.968 308 D CA 1.036 55.130 54.000 0.156 0.000 0.882 308 D CB -0.213 40.652 40.800 0.109 0.000 0.918 308 D HN 0.134 nan 8.370 nan 0.000 0.503 309 N N -0.707 118.073 118.700 0.134 0.000 2.588 309 N HA -0.007 4.733 4.740 0.000 0.000 0.298 309 N C 0.469 176.045 175.510 0.110 0.000 1.718 309 N CA -0.357 52.751 53.050 0.096 0.000 0.888 309 N CB -0.363 38.144 38.487 0.034 0.000 1.389 309 N HN -0.078 nan 8.380 nan 0.000 0.491 310 F N 1.944 121.916 119.950 0.036 0.000 2.115 310 F HA -0.265 4.262 4.527 0.000 0.000 0.300 310 F C 2.066 177.880 175.800 0.023 0.000 1.092 310 F CA 2.225 60.247 58.000 0.036 0.000 1.245 310 F CB 0.028 39.099 39.000 0.119 0.000 0.995 310 F HN 0.250 nan 8.300 nan 0.000 0.481 311 A N -0.761 122.171 122.820 0.188 0.000 2.024 311 A HA -0.211 4.109 4.320 0.000 0.000 0.220 311 A C 1.923 179.483 177.584 -0.041 0.000 1.164 311 A CA 1.782 53.867 52.037 0.080 0.000 0.643 311 A CB -0.443 18.622 19.000 0.110 0.000 0.806 311 A HN 0.562 nan 8.150 nan 0.000 0.451 312 Q N -1.156 118.610 119.800 -0.056 0.000 2.281 312 Q HA 0.050 4.391 4.340 0.000 0.000 0.215 312 Q C 1.555 177.479 176.000 -0.126 0.000 0.867 312 Q CA 1.231 56.989 55.803 -0.076 0.000 0.940 312 Q CB 0.276 28.984 28.738 -0.050 0.000 1.111 312 Q HN 0.872 nan 8.270 nan 0.000 0.513 313 T N -3.186 111.248 114.554 -0.199 0.000 3.166 313 T HA 0.009 4.360 4.350 0.000 0.000 0.182 313 T C 2.048 176.558 174.700 -0.317 0.000 0.810 313 T CA 0.643 62.600 62.100 -0.240 0.000 1.441 313 T CB -0.755 67.961 68.868 -0.253 0.000 2.201 313 T HN 0.145 nan 8.240 nan 0.000 0.414 314 C N 2.921 121.935 119.300 -0.476 0.000 2.385 314 C HA 0.128 4.588 4.460 0.000 0.000 0.275 314 C C 3.392 178.146 174.990 -0.394 0.000 1.207 314 C CA 0.907 59.677 59.018 -0.414 0.000 1.760 314 C CB -1.960 25.436 27.740 -0.574 0.000 2.051 314 C HN 0.821 nan 8.230 nan 0.000 0.467 315 A N 1.506 123.888 122.820 -0.730 0.000 2.032 315 A HA -0.242 4.079 4.320 0.000 0.000 0.221 315 A C 1.796 179.279 177.584 -0.168 0.000 1.165 315 A CA 2.261 54.071 52.037 -0.378 0.000 0.645 315 A CB -0.748 18.074 19.000 -0.297 0.000 0.807 315 A HN 0.671 nan 8.150 nan 0.000 0.453 316 N N -0.875 117.721 118.700 -0.174 0.000 2.192 316 N HA -0.132 4.608 4.740 0.000 0.000 0.188 316 N C 1.077 176.517 175.510 -0.116 0.000 1.013 316 N CA 1.827 54.807 53.050 -0.116 0.000 0.863 316 N CB -0.388 38.034 38.487 -0.109 0.000 0.990 316 N HN 0.569 nan 8.380 nan 0.000 0.430 317 C N -1.713 117.497 119.300 -0.151 0.000 3.642 317 C HA 0.316 4.776 4.460 0.000 0.000 0.305 317 C C -0.061 174.694 174.990 -0.391 0.000 1.492 317 C CA -0.541 58.328 59.018 -0.249 0.000 1.809 317 C CB -0.643 26.921 27.740 -0.294 0.000 2.639 317 C HN 0.322 nan 8.230 nan 0.000 0.672 318 H N 0.317 119.359 119.070 -0.047 0.000 2.768 318 H HA 0.300 4.856 4.556 0.000 0.000 0.371 318 H C 0.715 176.061 175.328 0.030 0.000 1.151 318 H CA 0.477 56.527 56.048 0.003 0.000 1.165 318 H CB 2.019 31.799 29.762 0.029 0.000 1.722 318 H HN 0.190 nan 8.280 nan 0.000 0.543 319 T N -0.620 114.045 114.554 0.185 0.000 3.037 319 T HA 0.026 4.376 4.350 0.000 0.000 0.252 319 T C 0.567 175.374 174.700 0.178 0.000 1.073 319 T CA -0.172 62.014 62.100 0.144 0.000 1.091 319 T CB 0.321 69.245 68.868 0.093 0.000 0.935 319 T HN 0.329 nan 8.240 nan 0.000 0.488 320 Q N 3.388 123.309 119.800 0.202 0.000 2.369 320 Q HA 0.298 4.638 4.340 0.000 0.000 0.295 320 Q C 0.012 176.157 176.000 0.243 0.000 1.075 320 Q CA 0.225 56.133 55.803 0.175 0.000 0.941 320 Q CB 0.236 29.061 28.738 0.146 0.000 1.260 320 Q HN 0.663 nan 8.270 nan 0.000 0.417 321 D N 0.137 120.617 120.400 0.133 0.000 2.383 321 D HA 0.074 4.714 4.640 0.000 0.000 0.248 321 D C 0.530 176.712 176.300 -0.197 0.000 1.170 321 D CA -0.560 53.476 54.000 0.060 0.000 0.977 321 D CB 0.637 41.435 40.800 -0.002 0.000 1.120 321 D HN 0.495 nan 8.370 nan 0.000 0.481 322 K N -0.090 119.889 120.400 -0.701 0.000 2.044 322 K HA -0.238 4.082 4.320 0.000 0.000 0.210 322 K C 1.899 178.216 176.600 -0.472 0.000 1.049 322 K CA 1.732 57.303 56.287 -1.193 0.000 0.927 322 K CB -0.516 31.337 32.500 -1.078 0.000 0.713 322 K HN 0.498 nan 8.250 nan 0.000 0.443 323 A N 0.474 123.114 122.820 -0.300 0.000 2.015 323 A HA -0.009 4.311 4.320 0.000 0.000 0.219 323 A C 2.211 179.709 177.584 -0.142 0.000 1.163 323 A CA 1.584 53.496 52.037 -0.208 0.000 0.646 323 A CB -0.575 18.337 19.000 -0.147 0.000 0.806 323 A HN 0.499 nan 8.150 nan 0.000 0.448 324 A N -0.586 122.176 122.820 -0.097 0.000 1.872 324 A HA 0.063 4.384 4.320 0.000 0.000 0.214 324 A C 1.990 179.573 177.584 -0.002 0.000 1.187 324 A CA 1.554 53.571 52.037 -0.034 0.000 0.614 324 A CB -0.499 18.503 19.000 0.003 0.000 0.826 324 A HN 0.381 nan 8.150 nan 0.000 0.442 325 L N 0.016 121.268 121.223 0.047 0.000 2.056 325 L HA -0.144 4.196 4.340 0.000 0.000 0.207 325 L C 2.635 179.581 176.870 0.127 0.000 1.078 325 L CA 1.849 56.783 54.840 0.156 0.000 0.749 325 L CB -0.966 41.310 42.059 0.362 0.000 0.901 325 L HN 0.475 nan 8.230 nan 0.000 0.433 326 Q N -0.885 118.846 119.800 -0.114 0.000 2.181 326 Q HA -0.265 4.075 4.340 0.000 0.000 0.205 326 Q C 2.160 178.043 176.000 -0.194 0.000 0.980 326 Q CA 1.511 57.045 55.803 -0.449 0.000 0.862 326 Q CB -0.158 28.182 28.738 -0.664 0.000 0.905 326 Q HN 0.439 nan 8.270 nan 0.000 0.429 327 K N 0.534 120.866 120.400 -0.112 0.000 2.062 327 K HA -0.104 4.216 4.320 0.000 0.000 0.205 327 K C 1.980 178.568 176.600 -0.020 0.000 1.051 327 K CA 0.855 57.101 56.287 -0.069 0.000 0.941 327 K CB 0.142 32.609 32.500 -0.055 0.000 0.719 327 K HN 0.018 nan 8.250 nan 0.000 0.440 328 V N 0.976 120.898 119.914 0.013 0.000 2.295 328 V HA -0.232 3.888 4.120 0.000 0.000 0.246 328 V C 2.355 178.493 176.094 0.074 0.000 1.049 328 V CA 1.547 63.873 62.300 0.043 0.000 1.024 328 V CB -0.178 31.679 31.823 0.058 0.000 0.648 328 V HN 0.150 nan 8.190 nan 0.000 0.447 329 V N 0.290 120.272 119.914 0.113 0.000 2.407 329 V HA -0.256 3.864 4.120 0.000 0.000 0.248 329 V C 2.629 178.810 176.094 0.146 0.000 1.055 329 V CA 2.018 64.432 62.300 0.190 0.000 1.049 329 V CB -1.055 30.947 31.823 0.299 0.000 0.662 329 V HN 0.572 nan 8.190 nan 0.000 0.455 330 A N -0.782 122.059 122.820 0.035 0.000 2.014 330 A HA -0.175 4.145 4.320 0.000 0.000 0.218 330 A C 2.168 179.738 177.584 -0.023 0.000 1.163 330 A CA 1.472 53.492 52.037 -0.028 0.000 0.652 330 A CB -0.339 18.622 19.000 -0.065 0.000 0.808 330 A HN 0.616 nan 8.150 nan 0.000 0.449 331 E N -0.602 119.601 120.200 0.005 0.000 2.072 331 E HA -0.153 4.197 4.350 0.000 0.000 0.190 331 E C 2.251 178.865 176.600 0.022 0.000 0.982 331 E CA 0.908 57.313 56.400 0.007 0.000 0.803 331 E CB -0.067 29.641 29.700 0.014 0.000 0.755 331 E HN 0.404 nan 8.360 nan 0.000 0.453 332 R N 0.996 121.530 120.500 0.057 0.000 2.120 332 R HA -0.083 4.258 4.340 0.000 0.000 0.234 332 R C 2.115 178.453 176.300 0.064 0.000 1.123 332 R CA 1.074 57.225 56.100 0.085 0.000 0.975 332 R CB -0.126 30.259 30.300 0.141 0.000 0.866 332 R HN -0.010 nan 8.270 nan 0.000 0.446 333 K N -0.032 120.353 120.400 -0.026 0.000 2.097 333 K HA -0.208 4.113 4.320 0.000 0.000 0.205 333 K C 1.980 178.516 176.600 -0.106 0.000 1.050 333 K CA 1.444 57.590 56.287 -0.235 0.000 0.938 333 K CB 0.111 32.280 32.500 -0.551 0.000 0.718 333 K HN -0.025 nan 8.250 nan 0.000 0.442 334 Q N 0.496 120.261 119.800 -0.059 0.000 2.123 334 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 334 Q C 1.853 177.853 176.000 -0.001 0.000 0.966 334 Q CA 1.805 57.592 55.803 -0.028 0.000 0.845 334 Q CB -0.200 28.525 28.738 -0.023 0.000 0.907 334 Q HN 0.194 nan 8.270 nan 0.000 0.439 335 S N -0.004 115.702 115.700 0.010 0.000 2.359 335 S HA -0.112 4.358 4.470 0.000 0.000 0.224 335 S C 1.850 176.470 174.600 0.033 0.000 1.035 335 S CA 1.436 59.650 58.200 0.023 0.000 1.018 335 S CB -0.343 62.876 63.200 0.031 0.000 0.876 335 S HN 0.436 nan 8.310 nan 0.000 0.448 336 I N 1.824 122.419 120.570 0.040 0.000 2.315 336 I HA -0.170 4.000 4.170 0.000 0.000 0.248 336 I C 2.485 178.636 176.117 0.057 0.000 1.117 336 I CA 0.863 62.195 61.300 0.055 0.000 1.404 336 I CB -0.319 37.724 38.000 0.073 0.000 1.071 336 I HN 0.341 nan 8.210 nan 0.000 0.419 337 N N 0.887 119.610 118.700 0.038 0.000 2.142 337 N HA -0.235 4.505 4.740 0.000 0.000 0.186 337 N C 1.591 177.133 175.510 0.053 0.000 1.023 337 N CA 1.837 54.917 53.050 0.049 0.000 0.852 337 N CB -0.034 38.468 38.487 0.024 0.000 0.998 337 N HN 0.364 nan 8.380 nan 0.000 0.424 338 D N 0.572 120.994 120.400 0.037 0.000 2.104 338 D HA -0.129 4.511 4.640 0.000 0.000 0.194 338 D C 2.318 178.645 176.300 0.045 0.000 0.994 338 D CA 0.898 54.919 54.000 0.035 0.000 0.830 338 D CB -0.167 40.648 40.800 0.024 0.000 0.959 338 D HN 0.192 nan 8.370 nan 0.000 0.452 339 L N -0.009 121.245 121.223 0.053 0.000 2.056 339 L HA -0.131 4.209 4.340 0.000 0.000 0.207 339 L C 2.580 179.505 176.870 0.091 0.000 1.078 339 L CA 1.048 55.925 54.840 0.062 0.000 0.749 339 L CB -0.451 41.646 42.059 0.062 0.000 0.901 339 L HN 0.153 nan 8.230 nan 0.000 0.433 340 K N 0.648 121.120 120.400 0.120 0.000 2.044 340 K HA -0.240 4.080 4.320 0.000 0.000 0.210 340 K C 1.963 178.664 176.600 0.169 0.000 1.049 340 K CA 1.831 58.240 56.287 0.204 0.000 0.927 340 K CB -0.255 32.359 32.500 0.190 0.000 0.713 340 K HN 0.320 nan 8.250 nan 0.000 0.443 341 I N 0.818 121.447 120.570 0.098 0.000 2.439 341 I HA -0.230 3.941 4.170 0.000 0.000 0.251 341 I C 2.253 178.377 176.117 0.011 0.000 1.139 341 I CA 0.959 62.288 61.300 0.047 0.000 1.438 341 I CB -0.022 38.002 38.000 0.039 0.000 1.085 341 I HN 0.131 nan 8.210 nan 0.000 0.427 342 K N 0.285 120.700 120.400 0.025 0.000 2.026 342 K HA -0.135 4.185 4.320 0.000 0.000 0.208 342 K C 2.078 178.672 176.600 -0.011 0.000 1.048 342 K CA 1.358 57.653 56.287 0.013 0.000 0.929 342 K CB -0.284 32.230 32.500 0.023 0.000 0.713 342 K HN 0.142 nan 8.250 nan 0.000 0.439 343 V N 1.920 121.830 119.914 -0.007 0.000 2.287 343 V HA -0.262 3.858 4.120 0.000 0.000 0.248 343 V C 2.067 178.025 176.094 -0.227 0.000 1.053 343 V CA 1.833 64.097 62.300 -0.060 0.000 1.027 343 V CB -0.501 31.344 31.823 0.037 0.000 0.646 343 V HN 0.341 nan 8.190 nan 0.000 0.447 344 E N -0.074 119.944 120.200 -0.303 0.000 2.058 344 E HA -0.258 4.092 4.350 0.000 0.000 0.194 344 E C 2.048 178.488 176.600 -0.267 0.000 0.997 344 E CA 1.565 57.694 56.400 -0.451 0.000 0.801 344 E CB -0.249 29.247 29.700 -0.341 0.000 0.746 344 E HN 0.591 nan 8.360 nan 0.000 0.450 345 D N 0.450 120.765 120.400 -0.142 0.000 2.133 345 D HA -0.176 4.464 4.640 0.000 0.000 0.195 345 D C 2.069 178.358 176.300 -0.018 0.000 0.997 345 D CA 0.962 54.911 54.000 -0.084 0.000 0.840 345 D CB -0.199 40.598 40.800 -0.005 0.000 0.947 345 D HN 0.158 nan 8.370 nan 0.000 0.452 346 Q N 0.062 119.860 119.800 -0.004 0.000 2.096 346 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 346 Q C 2.664 178.638 176.000 -0.045 0.000 0.982 346 Q CA 0.667 56.486 55.803 0.026 0.000 0.850 346 Q CB -0.385 28.341 28.738 -0.020 0.000 0.901 346 Q HN 0.401 nan 8.270 nan 0.000 0.422 347 L N -0.071 121.052 121.223 -0.167 0.000 2.141 347 L HA -0.133 4.207 4.340 0.000 0.000 0.209 347 L C 2.450 179.219 176.870 -0.170 0.000 1.094 347 L CA 0.443 55.134 54.840 -0.248 0.000 0.763 347 L CB -0.419 41.417 42.059 -0.372 0.000 0.908 347 L HN 0.011 nan 8.230 nan 0.000 0.437 348 V N -0.817 119.023 119.914 -0.122 0.000 2.295 348 V HA -0.296 3.824 4.120 0.000 0.000 0.246 348 V C 2.550 178.679 176.094 0.059 0.000 1.049 348 V CA 1.637 63.923 62.300 -0.023 0.000 1.024 348 V CB -0.711 31.049 31.823 -0.104 0.000 0.648 348 V HN 0.452 nan 8.190 nan 0.000 0.447 349 H N 0.123 119.237 119.070 0.074 0.000 2.387 349 H HA -0.100 4.456 4.556 0.000 0.000 0.299 349 H C 2.345 177.703 175.328 0.050 0.000 1.099 349 H CA 1.780 57.876 56.048 0.080 0.000 1.315 349 H CB -0.380 29.388 29.762 0.010 0.000 1.380 349 H HN 0.468 nan 8.280 nan 0.000 0.513 350 A N 0.952 123.805 122.820 0.055 0.000 1.898 350 A HA -0.174 4.146 4.320 0.000 0.000 0.216 350 A C 2.117 179.645 177.584 -0.093 0.000 1.181 350 A CA 1.267 53.264 52.037 -0.067 0.000 0.620 350 A CB -0.540 18.341 19.000 -0.198 0.000 0.819 350 A HN 0.416 nan 8.150 nan 0.000 0.442 351 H N -1.798 117.216 119.070 -0.093 0.000 2.387 351 H HA -0.072 4.484 4.556 0.000 0.000 0.299 351 H C 1.822 176.998 175.328 -0.253 0.000 1.090 351 H CA 1.593 57.513 56.048 -0.213 0.000 1.332 351 H CB -0.341 29.220 29.762 -0.335 0.000 1.386 351 H HN 0.566 nan 8.280 nan 0.000 0.516 352 F N 1.094 121.098 119.950 0.089 0.000 2.293 352 F HA -0.032 4.495 4.527 0.000 0.000 0.297 352 F C 2.494 178.316 175.800 0.036 0.000 1.089 352 F CA 0.661 58.690 58.000 0.049 0.000 1.377 352 F CB -0.107 38.911 39.000 0.029 0.000 1.051 352 F HN 0.107 nan 8.300 nan 0.000 0.511 353 E N 0.073 120.391 120.200 0.197 0.000 2.110 353 E HA -0.186 4.164 4.350 0.000 0.000 0.193 353 E C 2.371 178.998 176.600 0.044 0.000 0.988 353 E CA 1.137 57.594 56.400 0.095 0.000 0.804 353 E CB -0.285 29.448 29.700 0.056 0.000 0.745 353 E HN 0.337 nan 8.360 nan 0.000 0.458 354 A N 1.245 124.077 122.820 0.021 0.000 1.930 354 A HA -0.220 4.100 4.320 0.000 0.000 0.217 354 A C 2.026 179.613 177.584 0.005 0.000 1.175 354 A CA 1.492 53.526 52.037 -0.005 0.000 0.627 354 A CB -0.336 18.650 19.000 -0.024 0.000 0.815 354 A HN 0.070 nan 8.150 nan 0.000 0.443 355 K N -0.192 120.219 120.400 0.018 0.000 2.057 355 K HA -0.096 4.224 4.320 0.000 0.000 0.207 355 K C 2.133 178.763 176.600 0.050 0.000 1.049 355 K CA 1.209 57.513 56.287 0.028 0.000 0.931 355 K CB -0.332 32.194 32.500 0.043 0.000 0.714 355 K HN 0.356 nan 8.250 nan 0.000 0.440 356 A N 0.929 123.792 122.820 0.072 0.000 1.972 356 A HA -0.115 4.205 4.320 0.000 0.000 0.219 356 A C 2.255 179.855 177.584 0.027 0.000 1.169 356 A CA 1.879 53.952 52.037 0.059 0.000 0.635 356 A CB -0.637 18.397 19.000 0.056 0.000 0.810 356 A HN 0.498 nan 8.150 nan 0.000 0.446 357 A N -0.324 122.504 122.820 0.013 0.000 1.872 357 A HA 0.067 4.387 4.320 0.000 0.000 0.214 357 A C 2.143 179.727 177.584 -0.000 0.000 1.187 357 A CA 1.278 53.314 52.037 -0.002 0.000 0.614 357 A CB -0.584 18.408 19.000 -0.013 0.000 0.826 357 A HN 0.440 nan 8.150 nan 0.000 0.442 358 L N -0.110 121.113 121.223 0.000 0.000 1.990 358 L HA -0.252 4.088 4.340 0.000 0.000 0.213 358 L C 2.069 178.943 176.870 0.007 0.000 1.072 358 L CA 1.707 56.546 54.840 -0.001 0.000 0.755 358 L CB -0.774 41.282 42.059 -0.005 0.000 0.889 358 L HN 0.298 nan 8.230 nan 0.000 0.432 359 D N 0.112 120.522 120.400 0.017 0.000 2.228 359 D HA -0.174 4.466 4.640 0.000 0.000 0.203 359 D C 1.823 178.135 176.300 0.020 0.000 0.988 359 D CA 1.447 55.461 54.000 0.023 0.000 0.864 359 D CB -0.076 40.746 40.800 0.037 0.000 0.928 359 D HN 0.380 nan 8.370 nan 0.000 0.469 360 A N -0.768 122.062 122.820 0.016 0.000 2.337 360 A HA 0.498 4.819 4.320 0.000 0.000 0.227 360 A C 1.660 179.248 177.584 0.007 0.000 1.259 360 A CA 0.741 52.786 52.037 0.014 0.000 0.870 360 A CB -0.093 18.913 19.000 0.011 0.000 0.927 360 A HN 0.217 nan 8.150 nan 0.000 0.497 361 G N -1.786 107.017 108.800 0.004 0.000 2.157 361 G HA2 0.106 4.067 3.960 0.000 0.000 0.239 361 G HA3 0.106 4.067 3.960 0.000 0.000 0.239 361 G C 0.453 175.350 174.900 -0.005 0.000 0.982 361 G CA 0.107 45.207 45.100 0.000 0.000 0.650 361 G HN 1.605 nan 8.290 nan 0.000 0.527 362 A N 0.778 123.594 122.820 -0.007 0.000 2.511 362 A HA 0.614 4.934 4.320 0.000 0.000 0.242 362 A C 1.134 178.709 177.584 -0.016 0.000 1.069 362 A CA 1.405 53.434 52.037 -0.013 0.000 0.763 362 A CB 0.103 19.093 19.000 -0.016 0.000 1.001 362 A HN 1.844 nan 8.150 nan 0.000 0.498 363 T N -0.016 114.527 114.554 -0.017 0.000 2.847 363 T HA 0.341 4.691 4.350 0.000 0.000 0.279 363 T C 0.779 175.465 174.700 -0.025 0.000 0.984 363 T CA 0.008 62.096 62.100 -0.019 0.000 0.988 363 T CB 0.729 69.587 68.868 -0.017 0.000 1.040 363 T HN 0.661 nan 8.240 nan 0.000 0.528 364 E N 0.369 120.553 120.200 -0.027 0.000 2.153 364 E HA -0.090 4.260 4.350 0.000 0.000 0.194 364 E C 2.362 178.941 176.600 -0.035 0.000 0.988 364 E CA 1.038 57.417 56.400 -0.034 0.000 0.811 364 E CB -0.349 29.330 29.700 -0.035 0.000 0.746 364 E HN 0.775 nan 8.360 nan 0.000 0.466 365 A N 1.600 124.402 122.820 -0.029 0.000 1.929 365 A HA -0.193 4.127 4.320 0.000 0.000 0.216 365 A C 1.903 179.470 177.584 -0.029 0.000 1.176 365 A CA 1.139 53.160 52.037 -0.028 0.000 0.628 365 A CB -0.255 18.732 19.000 -0.022 0.000 0.816 365 A HN 0.139 nan 8.150 nan 0.000 0.444 366 E N -0.830 119.354 120.200 -0.027 0.000 2.150 366 E HA -0.112 4.238 4.350 0.000 0.000 0.193 366 E C 1.772 178.352 176.600 -0.033 0.000 0.985 366 E CA 0.996 57.380 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 0.450 nan 8.360 nan 0.000 0.466 367 M N 0.497 120.074 119.600 -0.038 0.000 2.388 367 M HA -0.020 4.460 4.480 0.000 0.000 0.265 367 M C 2.061 178.326 176.300 -0.058 0.000 1.088 367 M CA 0.919 56.191 55.300 -0.047 0.000 1.134 367 M CB -0.376 32.194 32.600 -0.048 0.000 1.384 367 M HN -0.114 nan 8.290 nan 0.000 0.447 368 K N 1.730 122.096 120.400 -0.056 0.000 2.044 368 K HA -0.113 4.207 4.320 0.000 0.000 0.210 368 K C -0.946 175.612 176.600 -0.071 0.000 1.049 368 K CA 1.755 58.002 56.287 -0.066 0.000 0.927 368 K CB -1.582 30.884 32.500 -0.056 0.000 0.713 368 K HN 0.155 nan 8.250 nan 0.000 0.443 369 P HA -0.117 nan 4.420 nan 0.000 0.217 369 P C 1.415 178.680 177.300 -0.058 0.000 1.151 369 P CA 1.371 64.442 63.100 -0.048 0.000 0.828 369 P CB -0.016 31.665 31.700 -0.031 0.000 0.788 370 I N -0.084 120.449 120.570 -0.061 0.000 2.179 370 I HA -0.243 3.927 4.170 0.000 0.000 0.242 370 I C 2.798 178.856 176.117 -0.099 0.000 1.088 370 I CA 1.524 62.782 61.300 -0.070 0.000 1.357 370 I CB -0.837 37.125 38.000 -0.063 0.000 1.051 370 I HN -0.055 nan 8.210 nan 0.000 0.409 371 Q N 0.525 120.260 119.800 -0.109 0.000 2.135 371 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 371 Q C 1.769 177.654 176.000 -0.192 0.000 0.981 371 Q CA 1.552 57.270 55.803 -0.142 0.000 0.856 371 Q CB -0.122 28.535 28.738 -0.136 0.000 0.902 371 Q HN 0.477 nan 8.270 nan 0.000 0.425 372 D N 0.650 120.936 120.400 -0.190 0.000 2.117 372 D HA -0.147 4.493 4.640 0.000 0.000 0.197 372 D C 1.329 177.427 176.300 -0.337 0.000 0.987 372 D CA 1.111 54.928 54.000 -0.305 0.000 0.829 372 D CB -0.192 40.496 40.800 -0.187 0.000 0.961 372 D HN 0.204 nan 8.370 nan 0.000 0.460 373 D N 0.118 120.437 120.400 -0.135 0.000 2.149 373 D HA -0.033 4.607 4.640 0.000 0.000 0.201 373 D C 2.327 178.594 176.300 -0.055 0.000 0.972 373 D CA 0.278 54.257 54.000 -0.034 0.000 0.835 373 D CB -0.100 40.691 40.800 -0.016 0.000 0.966 373 D HN 0.275 nan 8.370 nan 0.000 0.476 374 I N 0.741 121.238 120.570 -0.122 0.000 2.252 374 I HA -0.209 3.961 4.170 0.000 0.000 0.245 374 I C 2.642 178.698 176.117 -0.102 0.000 1.102 374 I CA 0.715 61.924 61.300 -0.151 0.000 1.385 374 I CB -0.187 37.675 38.000 -0.230 0.000 1.064 374 I HN -0.069 nan 8.210 nan 0.000 0.414 375 R N 0.681 121.086 120.500 -0.157 0.000 2.091 375 R HA -0.215 4.125 4.340 0.000 0.000 0.238 375 R C 2.206 178.531 176.300 0.041 0.000 1.136 375 R CA 1.992 58.005 56.100 -0.146 0.000 0.959 375 R CB -0.412 29.703 30.300 -0.308 0.000 0.856 375 R HN 0.482 nan 8.270 nan 0.000 0.437 376 H N -0.716 118.393 119.070 0.064 0.000 2.363 376 H HA 0.038 4.595 4.556 0.000 0.000 0.301 376 H C 2.150 177.588 175.328 0.184 0.000 1.074 376 H CA 0.813 56.949 56.048 0.146 0.000 1.354 376 H CB 0.055 29.870 29.762 0.089 0.000 1.397 376 H HN 0.422 nan 8.280 nan 0.000 0.516 377 A N 0.863 123.819 122.820 0.226 0.000 1.883 377 A HA -0.279 4.041 4.320 0.000 0.000 0.217 377 A C 2.181 179.885 177.584 0.200 0.000 1.186 377 A CA 1.999 54.129 52.037 0.154 0.000 0.624 377 A CB -0.574 18.457 19.000 0.052 0.000 0.822 377 A HN 0.470 nan 8.150 nan 0.000 0.444 378 Q N -1.679 118.245 119.800 0.206 0.000 2.187 378 Q HA -0.122 4.218 4.340 0.000 0.000 0.199 378 Q C 1.942 178.204 176.000 0.435 0.000 0.957 378 Q CA 0.952 56.949 55.803 0.324 0.000 0.857 378 Q CB -0.242 28.652 28.738 0.260 0.000 0.929 378 Q HN 0.878 nan 8.270 nan 0.000 0.453 379 W N 1.225 122.642 121.300 0.195 0.000 2.358 379 W HA -0.203 4.457 4.660 0.000 0.000 0.303 379 W C 1.355 177.959 176.519 0.141 0.000 1.208 379 W CA 1.325 58.759 57.345 0.148 0.000 1.274 379 W CB 0.042 29.571 29.460 0.115 0.000 1.138 379 W HN 0.117 nan 8.180 nan 0.000 0.515 380 R N -0.577 119.902 120.500 -0.035 0.000 2.075 380 R HA -0.189 4.151 4.340 0.000 0.000 0.232 380 R C 1.958 178.190 176.300 -0.114 0.000 1.126 380 R CA 2.453 58.467 56.100 -0.143 0.000 0.963 380 R CB -1.448 28.885 30.300 0.054 0.000 0.858 380 R HN 0.340 nan 8.270 nan 0.000 0.435 381 W N 1.977 123.211 121.300 -0.111 0.000 2.333 381 W HA -0.234 4.426 4.660 0.000 0.000 0.316 381 W C 1.715 178.167 176.519 -0.112 0.000 1.215 381 W CA 1.820 59.116 57.345 -0.082 0.000 1.278 381 W CB -0.602 28.836 29.460 -0.036 0.000 1.154 381 W HN 0.043 nan 8.180 nan 0.000 0.486 382 D N 0.183 120.288 120.400 -0.493 0.000 2.104 382 D HA -0.221 4.420 4.640 0.000 0.000 0.194 382 D C 2.263 178.139 176.300 -0.707 0.000 0.994 382 D CA 1.633 55.116 54.000 -0.862 0.000 0.830 382 D CB -0.602 40.039 40.800 -0.265 0.000 0.959 382 D HN 0.230 nan 8.370 nan 0.000 0.452 383 L N 0.059 120.852 121.223 -0.716 0.000 2.217 383 L HA -0.021 4.319 4.340 0.000 0.000 0.211 383 L C 2.090 178.720 176.870 -0.400 0.000 1.107 383 L CA 1.153 55.609 54.840 -0.639 0.000 0.783 383 L CB -0.547 40.975 42.059 -0.895 0.000 0.919 383 L HN -0.003 nan 8.230 nan 0.000 0.442 384 A N 0.475 123.060 122.820 -0.392 0.000 1.968 384 A HA -0.135 4.185 4.320 0.000 0.000 0.217 384 A C 1.628 179.070 177.584 -0.237 0.000 1.169 384 A CA 1.655 53.544 52.037 -0.248 0.000 0.638 384 A CB -0.254 18.638 19.000 -0.181 0.000 0.812 384 A HN 0.555 nan 8.150 nan 0.000 0.446 385 I N -4.886 115.453 120.570 -0.384 0.000 4.225 385 I HA 0.542 4.712 4.170 0.000 0.000 0.327 385 I C 1.482 177.423 176.117 -0.292 0.000 1.422 385 I CA 0.011 61.135 61.300 -0.293 0.000 1.150 385 I CB -0.166 37.663 38.000 -0.285 0.000 1.192 385 I HN -0.003 nan 8.210 nan 0.000 0.440 386 A N 0.275 122.906 122.820 -0.314 0.000 2.119 386 A HA 0.111 4.431 4.320 0.000 0.000 0.217 386 A C 1.538 179.040 177.584 -0.138 0.000 1.153 386 A CA 0.961 52.863 52.037 -0.224 0.000 0.692 386 A CB -0.464 18.381 19.000 -0.257 0.000 0.799 386 A HN 0.428 nan 8.150 nan 0.000 0.458 387 S N -0.874 114.773 115.700 -0.087 0.000 2.452 387 S HA 0.343 4.813 4.470 0.000 0.000 0.284 387 S C 0.485 175.053 174.600 -0.053 0.000 1.171 387 S CA -0.506 57.709 58.200 0.025 0.000 1.064 387 S CB 0.071 63.361 63.200 0.150 0.000 0.967 387 S HN 0.536 nan 8.310 nan 0.000 0.484 388 H N 3.071 122.266 119.070 0.208 0.000 2.563 388 H HA 0.145 4.701 4.556 0.000 0.000 0.272 388 H C 1.858 177.278 175.328 0.153 0.000 1.005 388 H CA 0.952 57.117 56.048 0.195 0.000 1.171 388 H CB 0.265 30.140 29.762 0.189 0.000 1.351 388 H HN 0.687 nan 8.280 nan 0.000 0.602 389 G N -0.361 108.490 108.800 0.086 0.000 3.126 389 G HA2 -0.050 3.910 3.960 0.000 0.000 0.224 389 G HA3 -0.050 3.910 3.960 0.000 0.000 0.224 389 G C 1.392 175.965 174.900 -0.546 0.000 1.142 389 G CA -0.100 44.784 45.100 -0.359 0.000 0.759 389 G HN 0.291 nan 8.290 nan 0.000 0.550 390 I N 1.973 122.470 120.570 -0.122 0.000 2.264 390 I HA -0.215 3.955 4.170 0.000 0.000 0.248 390 I C 2.543 178.616 176.117 -0.073 0.000 1.111 390 I CA 1.843 63.125 61.300 -0.030 0.000 1.382 390 I CB -0.259 37.765 38.000 0.041 0.000 1.060 390 I HN 0.525 nan 8.210 nan 0.000 0.418 391 H N -1.796 117.270 119.070 -0.007 0.000 2.521 391 H HA -0.097 4.459 4.556 0.000 0.000 0.286 391 H C 1.849 177.189 175.328 0.020 0.000 1.034 391 H CA 1.592 57.649 56.048 0.016 0.000 1.278 391 H CB -0.599 29.178 29.762 0.025 0.000 1.386 391 H HN 0.437 nan 8.280 nan 0.000 0.567 392 M N 0.004 119.239 119.600 -0.608 0.000 2.556 392 M HA 0.116 4.596 4.480 0.000 0.000 0.264 392 M C 1.486 177.751 176.300 -0.059 0.000 1.163 392 M CA 1.452 56.568 55.300 -0.306 0.000 1.186 392 M CB -0.054 32.279 32.600 -0.446 0.000 1.321 392 M HN 0.342 nan 8.290 nan 0.000 0.485 393 H N -0.395 118.659 119.070 -0.027 0.000 2.372 393 H HA 0.429 4.985 4.556 0.000 0.000 0.301 393 H C 0.132 175.508 175.328 0.080 0.000 1.065 393 H CA 0.501 56.597 56.048 0.079 0.000 1.364 393 H CB 0.226 30.056 29.762 0.113 0.000 1.406 393 H HN 0.423 nan 8.280 nan 0.000 0.521 394 A N 0.486 123.403 122.820 0.161 0.000 3.277 394 A HA 0.170 4.491 4.320 0.000 0.000 0.281 394 A C -2.060 175.558 177.584 0.057 0.000 1.179 394 A CA -0.932 51.155 52.037 0.083 0.000 0.879 394 A CB 0.461 19.492 19.000 0.051 0.000 1.374 394 A HN 0.025 nan 8.150 nan 0.000 0.590 395 P HA -0.233 nan 4.420 nan 0.000 0.216 395 P C 1.170 178.497 177.300 0.045 0.000 1.150 395 P CA 1.886 65.025 63.100 0.064 0.000 0.837 395 P CB 0.281 32.028 31.700 0.078 0.000 0.786 396 E N 0.333 120.552 120.200 0.031 0.000 2.152 396 E HA -0.170 4.180 4.350 0.000 0.000 0.192 396 E C 1.795 178.402 176.600 0.011 0.000 0.983 396 E CA 1.072 57.483 56.400 0.018 0.000 0.818 396 E CB -0.998 28.707 29.700 0.008 0.000 0.758 396 E HN 0.163 nan 8.360 nan 0.000 0.467 397 E N 0.921 121.125 120.200 0.006 0.000 2.152 397 E HA -0.016 4.334 4.350 0.000 0.000 0.192 397 E C 1.990 178.588 176.600 -0.003 0.000 0.983 397 E CA 1.050 57.448 56.400 -0.003 0.000 0.818 397 E CB -0.407 29.287 29.700 -0.010 0.000 0.758 397 E HN 0.490 nan 8.360 nan 0.000 0.467 398 G N 0.990 109.796 108.800 0.009 0.000 2.404 398 G HA2 -0.214 3.747 3.960 0.000 0.000 0.215 398 G HA3 -0.214 3.747 3.960 0.000 0.000 0.215 398 G C 1.753 176.659 174.900 0.011 0.000 1.174 398 G CA 0.489 45.591 45.100 0.004 0.000 0.780 398 G HN 0.198 nan 8.290 nan 0.000 0.537 399 L N -0.228 121.009 121.223 0.024 0.000 2.046 399 L HA -0.037 4.304 4.340 0.000 0.000 0.208 399 L C 2.940 179.824 176.870 0.022 0.000 1.077 399 L CA 1.341 56.198 54.840 0.028 0.000 0.747 399 L CB -0.357 41.720 42.059 0.029 0.000 0.896 399 L HN 0.174 nan 8.230 nan 0.000 0.432 400 R N 0.119 120.627 120.500 0.013 0.000 2.073 400 R HA -0.177 4.163 4.340 0.000 0.000 0.234 400 R C 2.380 178.686 176.300 0.011 0.000 1.134 400 R CA 1.622 57.728 56.100 0.011 0.000 0.952 400 R CB -0.174 30.128 30.300 0.004 0.000 0.850 400 R HN 0.266 nan 8.270 nan 0.000 0.433 401 M N 0.476 120.076 119.600 -0.000 0.000 2.108 401 M HA -0.220 4.260 4.480 0.000 0.000 0.261 401 M C 2.313 178.623 176.300 0.017 0.000 1.066 401 M CA 1.686 56.980 55.300 -0.009 0.000 1.107 401 M CB -0.306 32.260 32.600 -0.056 0.000 1.356 401 M HN 0.221 nan 8.290 nan 0.000 0.406 402 L N -0.491 120.751 121.223 0.031 0.000 2.046 402 L HA -0.143 4.198 4.340 0.000 0.000 0.208 402 L C 2.717 179.628 176.870 0.068 0.000 1.077 402 L CA 1.349 56.235 54.840 0.077 0.000 0.747 402 L CB -1.302 40.810 42.059 0.088 0.000 0.896 402 L HN 0.424 nan 8.230 nan 0.000 0.432 403 G N -0.248 108.580 108.800 0.046 0.000 2.469 403 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 403 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 403 G C 1.668 176.591 174.900 0.038 0.000 1.150 403 G CA 1.494 46.617 45.100 0.038 0.000 0.763 403 G HN 0.470 nan 8.290 nan 0.000 0.561 404 T N -1.449 113.128 114.554 0.039 0.000 3.023 404 T HA 0.379 4.729 4.350 0.000 0.000 0.266 404 T C 2.483 177.219 174.700 0.060 0.000 1.093 404 T CA 1.388 63.514 62.100 0.042 0.000 1.129 404 T CB -0.093 68.798 68.868 0.038 0.000 0.899 404 T HN 0.326 nan 8.240 nan 0.000 0.491 405 A N 1.548 124.413 122.820 0.075 0.000 1.898 405 A HA 0.113 4.433 4.320 0.000 0.000 0.216 405 A C 2.333 179.960 177.584 0.072 0.000 1.181 405 A CA 1.805 53.904 52.037 0.102 0.000 0.620 405 A CB -0.770 18.323 19.000 0.155 0.000 0.819 405 A HN 0.501 nan 8.150 nan 0.000 0.442 406 M N 0.153 119.786 119.600 0.056 0.000 2.175 406 M HA -0.105 4.375 4.480 0.000 0.000 0.264 406 M C 1.575 177.890 176.300 0.024 0.000 1.063 406 M CA 2.261 57.580 55.300 0.033 0.000 1.119 406 M CB -0.440 32.179 32.600 0.032 0.000 1.377 406 M HN 0.470 nan 8.290 nan 0.000 0.415 407 D N -0.360 120.058 120.400 0.030 0.000 2.144 407 D HA -0.182 4.459 4.640 0.000 0.000 0.199 407 D C 1.694 178.010 176.300 0.026 0.000 0.984 407 D CA 1.339 55.354 54.000 0.024 0.000 0.834 407 D CB 0.116 40.931 40.800 0.026 0.000 0.955 407 D HN 0.192 nan 8.370 nan 0.000 0.465 408 K N 0.045 120.470 120.400 0.042 0.000 2.116 408 K HA 0.142 4.462 4.320 0.000 0.000 0.203 408 K C 2.092 178.704 176.600 0.020 0.000 1.052 408 K CA 0.847 57.164 56.287 0.050 0.000 0.952 408 K CB -0.453 32.106 32.500 0.098 0.000 0.729 408 K HN 0.202 nan 8.250 nan 0.000 0.446 409 A N 1.727 124.552 122.820 0.008 0.000 1.902 409 A HA -0.110 4.211 4.320 0.000 0.000 0.217 409 A C 2.414 179.983 177.584 -0.026 0.000 1.181 409 A CA 2.041 54.061 52.037 -0.027 0.000 0.623 409 A CB -0.598 18.380 19.000 -0.036 0.000 0.818 409 A HN 0.272 nan 8.150 nan 0.000 0.443 410 A N 0.281 123.094 122.820 -0.012 0.000 1.873 410 A HA -0.250 4.070 4.320 0.000 0.000 0.218 410 A C 1.804 179.378 177.584 -0.016 0.000 1.193 410 A CA 2.064 54.093 52.037 -0.014 0.000 0.629 410 A CB -0.749 18.248 19.000 -0.006 0.000 0.826 410 A HN 0.470 nan 8.150 nan 0.000 0.447 411 D N -0.035 120.361 120.400 -0.007 0.000 2.123 411 D HA -0.085 4.555 4.640 0.000 0.000 0.196 411 D C 2.268 178.556 176.300 -0.020 0.000 0.992 411 D CA 1.582 55.577 54.000 -0.008 0.000 0.833 411 D CB -0.568 40.236 40.800 0.006 0.000 0.954 411 D HN 0.434 nan 8.370 nan 0.000 0.455 412 A N 1.206 124.009 122.820 -0.029 0.000 1.873 412 A HA -0.231 4.089 4.320 0.000 0.000 0.218 412 A C 2.189 179.744 177.584 -0.049 0.000 1.193 412 A CA 1.664 53.672 52.037 -0.049 0.000 0.629 412 A CB -0.522 18.433 19.000 -0.075 0.000 0.826 412 A HN 0.165 nan 8.150 nan 0.000 0.447 413 R N -1.371 119.102 120.500 -0.045 0.000 2.115 413 R HA -0.035 4.305 4.340 0.000 0.000 0.226 413 R C 2.155 178.431 176.300 -0.040 0.000 1.100 413 R CA 1.477 57.552 56.100 -0.042 0.000 0.980 413 R CB -0.578 29.698 30.300 -0.039 0.000 0.875 413 R HN 0.511 nan 8.270 nan 0.000 0.445 414 T N 1.183 115.717 114.554 -0.035 0.000 2.821 414 T HA -0.076 4.274 4.350 0.000 0.000 0.267 414 T C 1.582 176.264 174.700 -0.030 0.000 1.046 414 T CA 1.187 63.268 62.100 -0.031 0.000 1.139 414 T CB 0.051 68.904 68.868 -0.025 0.000 0.871 414 T HN 0.249 nan 8.240 nan 0.000 0.454 415 K N 0.670 121.052 120.400 -0.030 0.000 2.103 415 K HA 0.118 4.438 4.320 0.000 0.000 0.204 415 K C 2.181 178.761 176.600 -0.033 0.000 1.052 415 K CA 0.767 57.036 56.287 -0.029 0.000 0.945 415 K CB -0.251 32.232 32.500 -0.029 0.000 0.722 415 K HN 0.251 nan 8.250 nan 0.000 0.443 416 L N 0.690 121.890 121.223 -0.038 0.000 2.046 416 L HA -0.208 4.132 4.340 0.000 0.000 0.208 416 L C 2.563 179.408 176.870 -0.042 0.000 1.077 416 L CA 1.222 56.039 54.840 -0.038 0.000 0.747 416 L CB -0.535 41.502 42.059 -0.037 0.000 0.896 416 L HN 0.212 nan 8.230 nan 0.000 0.432 417 A N -0.101 122.692 122.820 -0.044 0.000 1.933 417 A HA -0.212 4.109 4.320 0.000 0.000 0.218 417 A C 2.389 179.946 177.584 -0.044 0.000 1.175 417 A CA 1.547 53.553 52.037 -0.051 0.000 0.628 417 A CB -0.449 18.522 19.000 -0.049 0.000 0.814 417 A HN 0.334 nan 8.150 nan 0.000 0.444 418 R N -0.933 119.546 120.500 -0.035 0.000 2.073 418 R HA 0.048 4.389 4.340 0.000 0.000 0.229 418 R C 2.191 178.474 176.300 -0.029 0.000 1.120 418 R CA 1.097 57.179 56.100 -0.029 0.000 0.967 418 R CB -0.455 29.831 30.300 -0.024 0.000 0.862 418 R HN 0.535 nan 8.270 nan 0.000 0.436 419 L N 1.048 122.253 121.223 -0.030 0.000 1.994 419 L HA -0.198 4.142 4.340 0.000 0.000 0.208 419 L C 2.226 179.079 176.870 -0.029 0.000 1.071 419 L CA 1.530 56.354 54.840 -0.028 0.000 0.745 419 L CB -0.291 41.751 42.059 -0.029 0.000 0.892 419 L HN 0.252 nan 8.230 nan 0.000 0.431 420 L N -0.285 120.915 121.223 -0.038 0.000 2.043 420 L HA -0.251 4.089 4.340 0.000 0.000 0.212 420 L C 2.855 179.699 176.870 -0.043 0.000 1.075 420 L CA 1.325 56.137 54.840 -0.048 0.000 0.752 420 L CB -0.828 41.185 42.059 -0.077 0.000 0.891 420 L HN 0.340 nan 8.230 nan 0.000 0.432 421 A N 0.222 123.018 122.820 -0.041 0.000 1.917 421 A HA -0.272 4.048 4.320 0.000 0.000 0.219 421 A C 2.399 179.972 177.584 -0.017 0.000 1.182 421 A CA 2.506 54.525 52.037 -0.029 0.000 0.633 421 A CB -1.151 17.834 19.000 -0.026 0.000 0.819 421 A HN 0.550 nan 8.150 nan 0.000 0.448 422 T N -3.623 110.921 114.554 -0.017 0.000 3.051 422 T HA 0.010 4.361 4.350 0.000 0.000 0.269 422 T C 1.264 175.959 174.700 -0.008 0.000 1.127 422 T CA 1.609 63.702 62.100 -0.012 0.000 1.107 422 T CB -0.132 68.728 68.868 -0.013 0.000 0.898 422 T HN 0.238 nan 8.240 nan 0.000 0.517 423 K N 0.456 120.851 120.400 -0.010 0.000 2.397 423 K HA 0.478 4.798 4.320 0.000 0.000 0.202 423 K C 1.393 177.996 176.600 0.004 0.000 1.022 423 K CA 0.353 56.638 56.287 -0.003 0.000 1.141 423 K CB -0.066 32.431 32.500 -0.006 0.000 0.857 423 K HN 0.433 nan 8.250 nan 0.000 0.514 424 G N 0.639 109.441 108.800 0.004 0.000 2.159 424 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 424 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 424 G C 0.052 174.969 174.900 0.028 0.000 0.977 424 G CA 0.084 45.193 45.100 0.015 0.000 0.652 424 G HN 0.284 nan 8.290 nan 0.000 0.531 425 I N 1.305 121.877 120.570 0.004 0.000 2.336 425 I HA 0.514 4.685 4.170 0.000 0.000 0.292 425 I C 1.259 177.330 176.117 -0.075 0.000 0.991 425 I CA 0.283 61.570 61.300 -0.022 0.000 1.227 425 I CB 1.884 39.827 38.000 -0.096 0.000 1.366 425 I HN 0.227 nan 8.210 nan 0.000 0.466 426 T N 0.335 114.862 114.554 -0.045 0.000 3.130 426 T HA 0.138 4.488 4.350 0.000 0.000 0.288 426 T C 0.322 175.008 174.700 -0.024 0.000 0.936 426 T CA -0.350 61.727 62.100 -0.039 0.000 0.897 426 T CB -0.254 68.621 68.868 0.012 0.000 1.178 426 T HN 0.600 nan 8.240 nan 0.000 0.543 427 H N 0.266 119.332 119.070 -0.008 0.000 2.495 427 H HA 0.563 5.119 4.556 0.000 0.000 0.350 427 H C -0.450 174.871 175.328 -0.012 0.000 1.202 427 H CA -0.578 55.463 56.048 -0.011 0.000 1.322 427 H CB 1.021 30.778 29.762 -0.008 0.000 1.544 427 H HN 0.246 nan 8.280 nan 0.000 0.565 428 E N 0.992 121.231 120.200 0.064 0.000 2.344 428 E HA 0.097 4.447 4.350 0.000 0.000 0.270 428 E C -0.433 176.195 176.600 0.047 0.000 1.021 428 E CA -0.635 55.764 56.400 -0.003 0.000 0.887 428 E CB 0.481 30.182 29.700 0.002 0.000 0.997 428 E HN 0.314 nan 8.360 nan 0.000 0.429 429 I N 4.111 124.676 120.570 -0.009 0.000 2.556 429 I HA -0.049 4.121 4.170 0.000 0.000 0.284 429 I C 0.434 176.603 176.117 0.087 0.000 1.114 429 I CA 0.478 61.811 61.300 0.055 0.000 1.418 429 I CB 0.872 38.905 38.000 0.055 0.000 1.394 429 I HN 0.448 nan 8.210 nan 0.000 0.552 430 Q N 5.163 125.005 119.800 0.069 0.000 2.241 430 Q HA 0.533 4.874 4.340 0.000 0.000 0.254 430 Q C -0.899 175.043 176.000 -0.097 0.000 0.917 430 Q CA -0.356 55.456 55.803 0.014 0.000 0.919 430 Q CB 1.213 29.958 28.738 0.013 0.000 1.237 430 Q HN 0.349 nan 8.270 nan 0.000 0.434 431 I N 4.572 125.038 120.570 -0.174 0.000 2.437 431 I HA 0.399 4.569 4.170 0.000 0.000 0.298 431 I C -1.798 174.074 176.117 -0.409 0.000 0.984 431 I CA -2.470 58.553 61.300 -0.462 0.000 1.214 431 I CB 0.643 38.390 38.000 -0.421 0.000 1.365 431 I HN 0.586 nan 8.210 nan 0.000 0.469 432 P HA 0.031 nan 4.420 nan 0.000 0.271 432 P C -0.451 176.730 177.300 -0.199 0.000 1.233 432 P CA -0.310 62.623 63.100 -0.279 0.000 0.789 432 P CB 0.379 31.941 31.700 -0.230 0.000 0.951 433 D N 1.468 121.802 120.400 -0.110 0.000 2.363 433 D HA -0.001 4.639 4.640 0.000 0.000 0.263 433 D C 0.297 176.562 176.300 -0.057 0.000 1.258 433 D CA 0.084 54.040 54.000 -0.074 0.000 0.907 433 D CB -0.219 40.555 40.800 -0.045 0.000 1.107 433 D HN 0.343 nan 8.370 nan 0.000 0.495 434 I N 1.053 121.588 120.570 -0.057 0.000 3.424 434 I HA 0.172 4.342 4.170 0.000 0.000 0.339 434 I C 0.953 177.060 176.117 -0.016 0.000 1.549 434 I CA -0.540 60.745 61.300 -0.025 0.000 1.049 434 I CB 0.171 38.162 38.000 -0.015 0.000 1.439 434 I HN 0.148 nan 8.210 nan 0.000 0.500 435 S N 0.056 115.746 115.700 -0.017 0.000 2.481 435 S HA 0.005 4.475 4.470 0.000 0.000 0.231 435 S C 1.099 175.699 174.600 0.001 0.000 0.996 435 S CA 0.746 58.940 58.200 -0.010 0.000 0.942 435 S CB -0.741 62.452 63.200 -0.012 0.000 0.768 435 S HN 0.721 nan 8.310 nan 0.000 0.520 436 T N -1.918 112.639 114.554 0.006 0.000 2.930 436 T HA 0.491 4.841 4.350 0.000 0.000 0.290 436 T C 0.485 175.199 174.700 0.024 0.000 1.052 436 T CA -0.956 61.153 62.100 0.014 0.000 1.017 436 T CB 2.116 70.991 68.868 0.013 0.000 1.137 436 T HN 0.029 nan 8.240 nan 0.000 0.511 437 K N 0.280 120.699 120.400 0.033 0.000 2.020 437 K HA -0.256 4.064 4.320 0.000 0.000 0.212 437 K C 1.904 178.529 176.600 0.041 0.000 1.050 437 K CA 2.248 58.562 56.287 0.046 0.000 0.929 437 K CB -0.300 32.231 32.500 0.053 0.000 0.714 437 K HN 0.691 nan 8.250 nan 0.000 0.443 438 E N 0.948 121.167 120.200 0.031 0.000 2.077 438 E HA -0.141 4.209 4.350 0.000 0.000 0.193 438 E C 1.719 178.335 176.600 0.027 0.000 0.989 438 E CA 1.648 58.065 56.400 0.028 0.000 0.800 438 E CB 0.073 29.785 29.700 0.020 0.000 0.746 438 E HN 0.310 nan 8.360 nan 0.000 0.452 439 K N -0.195 120.218 120.400 0.022 0.000 2.026 439 K HA -0.076 4.244 4.320 0.000 0.000 0.208 439 K C 2.172 178.791 176.600 0.031 0.000 1.048 439 K CA 1.212 57.511 56.287 0.020 0.000 0.929 439 K CB -0.244 32.261 32.500 0.009 0.000 0.713 439 K HN 0.182 nan 8.250 nan 0.000 0.439 440 A N 1.531 124.373 122.820 0.038 0.000 1.902 440 A HA -0.219 4.101 4.320 0.000 0.000 0.217 440 A C 2.056 179.680 177.584 0.067 0.000 1.181 440 A CA 1.334 53.406 52.037 0.058 0.000 0.623 440 A CB -0.426 18.607 19.000 0.055 0.000 0.818 440 A HN 0.308 nan 8.150 nan 0.000 0.443 441 Q N -0.650 119.184 119.800 0.057 0.000 2.124 441 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 441 Q C 2.287 178.316 176.000 0.048 0.000 0.977 441 Q CA 1.651 57.487 55.803 0.055 0.000 0.850 441 Q CB -0.217 28.550 28.738 0.049 0.000 0.901 441 Q HN 0.790 nan 8.270 nan 0.000 0.429 442 Q N 0.137 119.962 119.800 0.041 0.000 2.124 442 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 442 Q C 2.072 178.101 176.000 0.048 0.000 0.977 442 Q CA 1.243 57.068 55.803 0.037 0.000 0.850 442 Q CB -0.190 28.564 28.738 0.028 0.000 0.901 442 Q HN 0.348 nan 8.270 nan 0.000 0.429 443 A N 1.447 124.303 122.820 0.061 0.000 2.015 443 A HA -0.113 4.207 4.320 0.000 0.000 0.219 443 A C 1.951 179.604 177.584 0.114 0.000 1.163 443 A CA 1.088 53.176 52.037 0.086 0.000 0.646 443 A CB -0.621 18.438 19.000 0.099 0.000 0.806 443 A HN 0.554 nan 8.150 nan 0.000 0.448 444 I N -5.637 114.989 120.570 0.093 0.000 3.928 444 I HA 0.536 4.706 4.170 0.000 0.000 0.335 444 I C 0.996 177.145 176.117 0.054 0.000 1.325 444 I CA 0.525 61.870 61.300 0.074 0.000 1.107 444 I CB 0.194 38.227 38.000 0.055 0.000 1.014 444 I HN 0.285 nan 8.210 nan 0.000 0.400 445 G N 1.613 110.443 108.800 0.051 0.000 2.138 445 G HA2 -0.156 3.804 3.960 0.000 0.000 0.193 445 G HA3 -0.156 3.804 3.960 0.000 0.000 0.193 445 G C -0.390 174.529 174.900 0.031 0.000 0.998 445 G CA -0.444 44.679 45.100 0.039 0.000 0.668 445 G HN 0.203 nan 8.290 nan 0.000 0.516 446 L N 1.407 122.650 121.223 0.032 0.000 2.305 446 L HA 0.482 4.822 4.340 0.000 0.000 0.281 446 L C 0.474 177.355 176.870 0.019 0.000 1.085 446 L CA -0.947 53.907 54.840 0.024 0.000 0.813 446 L CB 1.256 43.332 42.059 0.027 0.000 1.157 446 L HN 0.219 nan 8.230 nan 0.000 0.436 447 N N 4.096 122.804 118.700 0.013 0.000 2.868 447 N HA 0.037 4.777 4.740 0.000 0.000 0.252 447 N C 0.842 176.356 175.510 0.008 0.000 1.130 447 N CA -0.212 52.845 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 0.824 120.430 119.600 0.010 0.000 2.132 448 M HA -0.072 4.408 4.480 0.000 0.000 0.263 448 M C 1.470 177.774 176.300 0.006 0.000 1.065 448 M CA 1.219 56.524 55.300 0.008 0.000 1.122 448 M CB -0.616 31.992 32.600 0.013 0.000 1.365 448 M HN 0.388 nan 8.290 nan 0.000 0.411 449 E N 0.179 120.383 120.200 0.008 0.000 2.070 449 E HA -0.253 4.097 4.350 0.000 0.000 0.197 449 E C 1.934 178.538 176.600 0.007 0.000 1.004 449 E CA 1.438 57.842 56.400 0.008 0.000 0.805 449 E CB -0.689 29.016 29.700 0.008 0.000 0.744 449 E HN 0.479 nan 8.360 nan 0.000 0.451 450 Q N 1.063 120.867 119.800 0.006 0.000 2.061 450 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 450 Q C 2.190 178.190 176.000 0.001 0.000 0.984 450 Q CA 1.420 57.226 55.803 0.005 0.000 0.846 450 Q CB -0.519 28.222 28.738 0.004 0.000 0.902 450 Q HN 0.375 nan 8.270 nan 0.000 0.421 451 I N 0.014 120.582 120.570 -0.004 0.000 2.179 451 I HA -0.293 3.877 4.170 0.000 0.000 0.242 451 I C 2.240 178.352 176.117 -0.009 0.000 1.088 451 I CA 1.492 62.784 61.300 -0.014 0.000 1.357 451 I CB -0.266 37.722 38.000 -0.020 0.000 1.051 451 I HN 0.196 nan 8.210 nan 0.000 0.409 452 K N 0.789 121.188 120.400 -0.002 0.000 2.097 452 K HA -0.119 4.202 4.320 0.000 0.000 0.206 452 K C 2.249 178.858 176.600 0.015 0.000 1.049 452 K CA 1.383 57.673 56.287 0.005 0.000 0.933 452 K CB -0.241 32.263 32.500 0.006 0.000 0.717 452 K HN 0.310 nan 8.250 nan 0.000 0.442 453 A N 1.874 124.702 122.820 0.014 0.000 1.877 453 A HA -0.215 4.105 4.320 0.000 0.000 0.216 453 A C 1.924 179.525 177.584 0.029 0.000 1.186 453 A CA 1.506 53.555 52.037 0.019 0.000 0.620 453 A CB -0.405 18.604 19.000 0.015 0.000 0.822 453 A HN 0.288 nan 8.150 nan 0.000 0.443 454 E N -0.608 119.606 120.200 0.023 0.000 2.085 454 E HA -0.249 4.101 4.350 0.000 0.000 0.194 454 E C 2.096 178.734 176.600 0.063 0.000 0.994 454 E CA 1.526 57.945 56.400 0.033 0.000 0.801 454 E CB -0.116 29.588 29.700 0.007 0.000 0.743 454 E HN 0.498 nan 8.360 nan 0.000 0.453 455 K N 1.141 121.569 120.400 0.047 0.000 2.025 455 K HA -0.193 4.128 4.320 0.000 0.000 0.207 455 K C 2.145 178.836 176.600 0.151 0.000 1.049 455 K CA 1.333 57.674 56.287 0.090 0.000 0.933 455 K CB -0.185 32.337 32.500 0.038 0.000 0.714 455 K HN -0.116 nan 8.250 nan 0.000 0.438 456 Q N 1.069 120.919 119.800 0.084 0.000 2.096 456 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 456 Q C 1.538 177.573 176.000 0.058 0.000 0.982 456 Q CA 2.304 58.145 55.803 0.063 0.000 0.850 456 Q CB -0.725 28.035 28.738 0.036 0.000 0.901 456 Q HN 0.508 nan 8.270 nan 0.000 0.422 457 D N -1.308 119.132 120.400 0.067 0.000 2.092 457 D HA -0.194 4.446 4.640 0.000 0.000 0.193 457 D C 1.609 177.946 176.300 0.062 0.000 0.994 457 D CA 1.396 55.427 54.000 0.052 0.000 0.828 457 D CB -0.382 40.453 40.800 0.059 0.000 0.963 457 D HN 0.335 nan 8.370 nan 0.000 0.450 458 F N 0.717 120.640 119.950 -0.044 0.000 2.095 458 F HA -0.103 4.424 4.527 0.000 0.000 0.298 458 F C 1.969 177.702 175.800 -0.110 0.000 1.104 458 F CA 1.415 59.368 58.000 -0.078 0.000 1.232 458 F CB -0.303 38.670 39.000 -0.044 0.000 0.987 458 F HN 0.031 nan 8.300 nan 0.000 0.475 459 I N 0.357 120.868 120.570 -0.099 0.000 2.252 459 I HA -0.286 3.885 4.170 0.000 0.000 0.245 459 I C 2.308 178.291 176.117 -0.223 0.000 1.102 459 I CA 1.483 62.655 61.300 -0.212 0.000 1.385 459 I CB -0.527 37.482 38.000 0.015 0.000 1.064 459 I HN 0.082 nan 8.210 nan 0.000 0.414 460 K N -0.090 120.236 120.400 -0.122 0.000 2.148 460 K HA -0.143 4.177 4.320 0.000 0.000 0.204 460 K C 2.052 178.567 176.600 -0.141 0.000 1.050 460 K CA 1.972 58.199 56.287 -0.100 0.000 0.942 460 K CB -0.130 32.340 32.500 -0.050 0.000 0.724 460 K HN 0.511 nan 8.250 nan 0.000 0.446 461 T N -3.072 111.366 114.554 -0.193 0.000 3.019 461 T HA 0.068 4.418 4.350 0.000 0.000 0.247 461 T C 1.932 176.453 174.700 -0.298 0.000 0.992 461 T CA -0.027 61.962 62.100 -0.184 0.000 1.036 461 T CB -0.066 68.735 68.868 -0.112 0.000 1.063 461 T HN -0.118 nan 8.240 nan 0.000 0.476 462 V N 1.543 121.153 119.914 -0.507 0.000 2.488 462 V HA 0.147 4.267 4.120 0.000 0.000 0.246 462 V C 2.647 178.182 176.094 -0.932 0.000 1.046 462 V CA 1.128 62.988 62.300 -0.733 0.000 1.053 462 V CB -0.580 30.655 31.823 -0.980 0.000 0.679 462 V HN 0.453 nan 8.190 nan 0.000 0.458 463 I N 0.860 120.888 120.570 -0.904 0.000 2.179 463 I HA -0.127 4.043 4.170 0.000 0.000 0.242 463 I C -0.103 175.873 176.117 -0.235 0.000 1.088 463 I CA 1.551 62.490 61.300 -0.602 0.000 1.357 463 I CB -1.340 36.438 38.000 -0.368 0.000 1.051 463 I HN 0.356 nan 8.210 nan 0.000 0.409 464 P HA -0.166 nan 4.420 nan 0.000 0.222 464 P C 1.334 178.608 177.300 -0.043 0.000 1.147 464 P CA 1.353 64.407 63.100 -0.077 0.000 0.790 464 P CB -0.058 31.598 31.700 -0.074 0.000 0.780 465 Q N -1.502 118.243 119.800 -0.093 0.000 2.046 465 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 465 Q C 2.154 178.239 176.000 0.142 0.000 0.975 465 Q CA 1.233 57.033 55.803 -0.005 0.000 0.836 465 Q CB -0.401 28.312 28.738 -0.042 0.000 0.896 465 Q HN 0.240 nan 8.270 nan 0.000 0.428 466 W N 1.551 122.809 121.300 -0.070 0.000 2.318 466 W HA -0.187 4.473 4.660 0.000 0.000 0.313 466 W C 1.880 178.361 176.519 -0.063 0.000 1.221 466 W CA 1.215 58.517 57.345 -0.072 0.000 1.266 466 W CB -0.824 28.589 29.460 -0.079 0.000 1.150 466 W HN 0.296 nan 8.180 nan 0.000 0.496 467 E N -0.501 119.812 120.200 0.188 0.000 2.110 467 E HA -0.226 4.124 4.350 0.000 0.000 0.193 467 E C 1.866 178.500 176.600 0.057 0.000 0.988 467 E CA 1.467 57.925 56.400 0.097 0.000 0.804 467 E CB -0.276 29.470 29.700 0.077 0.000 0.745 467 E HN 0.094 nan 8.360 nan 0.000 0.458 468 E N 1.278 121.510 120.200 0.053 0.000 2.106 468 E HA -0.198 4.152 4.350 0.000 0.000 0.192 468 E C 1.973 178.588 176.600 0.026 0.000 0.984 468 E CA 1.185 57.604 56.400 0.031 0.000 0.806 468 E CB 0.003 29.717 29.700 0.024 0.000 0.750 468 E HN 0.194 nan 8.360 nan 0.000 0.458 469 Q N -0.672 119.152 119.800 0.041 0.000 2.050 469 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 469 Q C 2.090 178.083 176.000 -0.013 0.000 0.980 469 Q CA 1.463 57.276 55.803 0.017 0.000 0.840 469 Q CB -0.237 28.518 28.738 0.028 0.000 0.898 469 Q HN 0.380 nan 8.270 nan 0.000 0.424 470 A N 1.098 123.907 122.820 -0.018 0.000 1.908 470 A HA -0.230 4.090 4.320 0.000 0.000 0.218 470 A C 2.002 179.569 177.584 -0.029 0.000 1.181 470 A CA 1.516 53.527 52.037 -0.044 0.000 0.627 470 A CB -0.480 18.492 19.000 -0.047 0.000 0.818 470 A HN 0.312 nan 8.150 nan 0.000 0.445 471 R N -0.728 119.767 120.500 -0.010 0.000 2.073 471 R HA -0.121 4.219 4.340 0.000 0.000 0.234 471 R C 2.105 178.396 176.300 -0.015 0.000 1.134 471 R CA 1.572 57.667 56.100 -0.009 0.000 0.952 471 R CB -0.321 29.980 30.300 0.001 0.000 0.850 471 R HN 0.265 nan 8.270 nan 0.000 0.433 472 K N 0.747 121.140 120.400 -0.012 0.000 2.103 472 K HA -0.081 4.239 4.320 0.000 0.000 0.207 472 K C 1.410 177.996 176.600 -0.023 0.000 1.048 472 K CA 1.262 57.540 56.287 -0.015 0.000 0.930 472 K CB -0.243 32.251 32.500 -0.010 0.000 0.716 472 K HN 0.163 nan 8.250 nan 0.000 0.444 473 N N -0.378 118.303 118.700 -0.031 0.000 2.398 473 N HA 0.050 4.790 4.740 0.000 0.000 0.188 473 N C 0.609 176.094 175.510 -0.043 0.000 1.122 473 N CA 0.935 53.961 53.050 -0.040 0.000 0.866 473 N CB 0.642 39.098 38.487 -0.052 0.000 0.970 473 N HN 0.322 nan 8.380 nan 0.000 0.462 474 G N 0.883 109.661 108.800 -0.037 0.000 2.153 474 G HA2 -0.282 3.679 3.960 0.000 0.000 0.252 474 G HA3 -0.282 3.679 3.960 0.000 0.000 0.252 474 G C 0.825 175.698 174.900 -0.045 0.000 0.994 474 G CA 0.359 45.436 45.100 -0.038 0.000 0.698 474 G HN 0.392 nan 8.290 nan 0.000 0.521 475 L N -1.581 119.611 121.223 -0.051 0.000 2.313 475 L HA 0.346 4.686 4.340 0.000 0.000 0.214 475 L C 1.140 177.985 176.870 -0.041 0.000 1.119 475 L CA 0.498 55.303 54.840 -0.059 0.000 0.809 475 L CB -0.022 41.987 42.059 -0.083 0.000 0.933 475 L HN 0.320 nan 8.230 nan 0.000 0.449 476 L N -0.769 120.438 121.223 -0.028 0.000 2.386 476 L HA 0.351 4.692 4.340 0.000 0.000 0.271 476 L C 0.182 177.052 176.870 -0.001 0.000 0.993 476 L CA -0.478 54.358 54.840 -0.006 0.000 0.819 476 L CB 1.909 43.968 42.059 0.001 0.000 1.294 476 L HN -0.086 nan 8.230 nan 0.000 0.414 477 S N 3.200 118.907 115.700 0.012 0.000 2.549 477 S HA 0.262 4.732 4.470 0.000 0.000 0.286 477 S C 0.180 174.786 174.600 0.010 0.000 1.314 477 S CA -0.162 58.042 58.200 0.007 0.000 1.062 477 S CB 0.596 63.810 63.200 0.022 0.000 0.865 477 S HN 0.747 nan 8.310 nan 0.000 0.498 478 Q N 0.000 119.800 119.800 0.000 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 0.001 0.000 1.022 478 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 478 Q HN 0.000 nan 8.270 nan 0.000 0.481