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 1rsg_1_B DATA FIRST_RESID 8 DATA SEQUENCE KKKVIIIGAG IAGLKAASTL HQNGIQDCLV LEARDRVGGR LQTVTGYQGR DATA SEQUENCE KYDIGASWHH DTLTNPLFLE EAQLSLNDGR TRFVFDDDNF IYIDEERGRV DATA SEQUENCE DHDKELLLEI VDNEXSKFAE LEFHQHLXXX XCSFFQLVXK YLLQRRQFLT DATA SEQUENCE NDQIRYLPQL CRYLELWHGL DWKLLSAKDT YFGHQGRNAF ALNYDSVVQR DATA SEQUENCE IAQSFPQNWL KLScEVKSIT REPSKNVTVN cEDGTVYNAD YVIITVPQSV DATA SEQUENCE LNLSVQPEKN LRGRIEFQPP LKPVIQDAFD KIHFGALGKV IFEFEECCWS DATA SEQUENCE NESSKIVTLA NSTNEFVEIV RNAENLDELD SXLEREXXXX XTSVTCWSQP DATA SEQUENCE LFFVNLSKST GVASFXXLXQ APLTNHIESI REDKERLFSF FQPVLNKIXK DATA SEQUENCE CLDSEDVIDG XRPIENIANA NKPVLRNIIV SNWTRDPYSR GAYSAcFPXX DATA SEQUENCE XXVDXVVAXS NGQDSRIRFA GEHTIXDGAG cAYGAWESGR REATRISDLL DATA SEQUENCE KLEH 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.588 176.600 -0.020 0.000 0.988 8 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 8 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 9 K N 1.394 121.775 120.400 -0.032 0.000 2.208 9 K HA 0.395 4.715 4.320 0.001 0.000 0.247 9 K C 0.184 176.745 176.600 -0.065 0.000 0.953 9 K CA -0.724 55.518 56.287 -0.074 0.000 0.837 9 K CB 1.862 34.299 32.500 -0.106 0.000 1.131 9 K HN -0.107 nan 8.250 nan 0.000 0.431 10 K N 0.333 120.681 120.400 -0.087 0.000 2.021 10 K HA 0.083 4.403 4.320 0.001 0.000 0.205 10 K C 0.629 177.229 176.600 -0.002 0.000 1.047 10 K CA 0.922 57.194 56.287 -0.025 0.000 0.943 10 K CB 0.195 32.672 32.500 -0.039 0.000 0.725 10 K HN 0.332 nan 8.250 nan 0.000 0.439 11 V N 1.544 121.386 119.914 -0.120 0.000 2.760 11 V HA 0.394 4.515 4.120 0.001 0.000 0.309 11 V C -0.528 175.445 176.094 -0.203 0.000 1.077 11 V CA -0.760 61.474 62.300 -0.111 0.000 0.910 11 V CB 2.473 34.215 31.823 -0.135 0.000 1.008 11 V HN 0.018 nan 8.190 nan 0.000 0.424 12 I N 4.987 125.466 120.570 -0.152 0.000 2.382 12 I HA 0.479 4.650 4.170 0.001 0.000 0.286 12 I C -0.686 175.330 176.117 -0.167 0.000 1.002 12 I CA -0.338 60.847 61.300 -0.192 0.000 1.135 12 I CB 1.637 39.534 38.000 -0.170 0.000 1.288 12 I HN 0.459 nan 8.210 nan 0.000 0.448 13 I N 7.204 127.664 120.570 -0.184 0.000 2.315 13 I HA 0.339 4.510 4.170 0.001 0.000 0.291 13 I C -0.062 175.980 176.117 -0.126 0.000 1.006 13 I CA -0.382 60.833 61.300 -0.141 0.000 1.265 13 I CB 1.142 39.058 38.000 -0.141 0.000 1.387 13 I HN 0.365 nan 8.210 nan 0.000 0.475 14 I N 6.228 126.740 120.570 -0.096 0.000 2.307 14 I HA 0.530 4.701 4.170 0.001 0.000 0.289 14 I C 0.477 176.572 176.117 -0.037 0.000 1.021 14 I CA -0.188 61.063 61.300 -0.081 0.000 1.224 14 I CB 0.930 38.887 38.000 -0.072 0.000 1.376 14 I HN 0.837 nan 8.210 nan 0.000 0.470 15 G N 4.429 113.205 108.800 -0.041 0.000 3.226 15 G HA2 0.116 4.077 3.960 0.001 0.000 0.685 15 G HA3 0.116 4.077 3.960 0.001 0.000 0.685 15 G C -0.388 174.521 174.900 0.014 0.000 1.207 15 G CA -0.339 44.756 45.100 -0.008 0.000 0.877 15 G HN 0.853 nan 8.290 nan 0.000 0.585 16 A N 1.485 124.324 122.820 0.033 0.000 2.842 16 A HA 0.771 5.091 4.320 0.001 0.000 0.298 16 A C 1.378 179.019 177.584 0.095 0.000 1.293 16 A CA 1.112 53.194 52.037 0.075 0.000 0.959 16 A CB -0.216 18.837 19.000 0.088 0.000 1.119 16 A HN 2.098 nan 8.150 nan 0.000 0.564 17 G N -0.823 108.027 108.800 0.084 0.000 2.535 17 G HA2 0.359 4.319 3.960 0.001 0.000 0.282 17 G HA3 0.359 4.319 3.960 0.001 0.000 0.282 17 G C 0.999 175.967 174.900 0.113 0.000 1.350 17 G CA -0.207 44.946 45.100 0.089 0.000 1.039 17 G HN 0.333 nan 8.290 nan 0.000 0.509 18 I N -0.130 120.511 120.570 0.120 0.000 2.335 18 I HA -0.170 4.001 4.170 0.001 0.000 0.251 18 I C 2.813 179.035 176.117 0.176 0.000 1.129 18 I CA 1.749 63.160 61.300 0.186 0.000 1.402 18 I CB 0.007 38.137 38.000 0.217 0.000 1.069 18 I HN 0.463 nan 8.210 nan 0.000 0.424 19 A N 0.421 123.316 122.820 0.125 0.000 1.858 19 A HA -0.126 4.194 4.320 0.001 0.000 0.216 19 A C 2.365 179.975 177.584 0.042 0.000 1.190 19 A CA 1.733 53.818 52.037 0.080 0.000 0.617 19 A CB -1.589 17.459 19.000 0.080 0.000 0.827 19 A HN 0.492 nan 8.150 nan 0.000 0.443 20 G N -0.366 108.465 108.800 0.052 0.000 2.408 20 G HA2 -0.102 3.859 3.960 0.001 0.000 0.217 20 G HA3 -0.102 3.859 3.960 0.001 0.000 0.217 20 G C 1.560 176.471 174.900 0.019 0.000 1.150 20 G CA 0.984 46.095 45.100 0.018 0.000 0.776 20 G HN 0.420 nan 8.290 nan 0.000 0.542 21 L N -0.122 121.163 121.223 0.102 0.000 2.056 21 L HA -0.010 4.330 4.340 0.001 0.000 0.207 21 L C 2.867 179.837 176.870 0.167 0.000 1.078 21 L CA 1.004 55.966 54.840 0.204 0.000 0.749 21 L CB -0.339 41.889 42.059 0.282 0.000 0.901 21 L HN 0.059 nan 8.230 nan 0.000 0.433 22 K N 0.739 121.196 120.400 0.095 0.000 2.097 22 K HA -0.103 4.218 4.320 0.001 0.000 0.205 22 K C 2.099 178.652 176.600 -0.078 0.000 1.050 22 K CA 1.511 57.784 56.287 -0.023 0.000 0.938 22 K CB -0.231 32.102 32.500 -0.278 0.000 0.718 22 K HN 0.250 nan 8.250 nan 0.000 0.442 23 A N 0.956 123.727 122.820 -0.081 0.000 1.883 23 A HA -0.138 4.183 4.320 0.001 0.000 0.217 23 A C 2.383 179.923 177.584 -0.073 0.000 1.186 23 A CA 2.350 54.332 52.037 -0.092 0.000 0.624 23 A CB -0.742 18.206 19.000 -0.087 0.000 0.822 23 A HN 0.374 nan 8.150 nan 0.000 0.444 24 A N -0.983 121.760 122.820 -0.128 0.000 1.898 24 A HA -0.086 4.234 4.320 0.001 0.000 0.216 24 A C 2.487 180.051 177.584 -0.034 0.000 1.181 24 A CA 2.143 54.046 52.037 -0.224 0.000 0.620 24 A CB -0.982 17.453 19.000 -0.942 0.000 0.819 24 A HN 0.593 nan 8.150 nan 0.000 0.442 25 S N -0.923 114.836 115.700 0.099 0.000 2.382 25 S HA -0.146 4.324 4.470 0.001 0.000 0.228 25 S C 2.043 176.733 174.600 0.150 0.000 1.027 25 S CA 2.259 60.610 58.200 0.251 0.000 0.991 25 S CB -0.563 62.787 63.200 0.250 0.000 0.823 25 S HN 0.627 nan 8.310 nan 0.000 0.469 26 T N 2.736 117.323 114.554 0.055 0.000 2.737 26 T HA 0.063 4.414 4.350 0.001 0.000 0.265 26 T C 1.771 176.498 174.700 0.046 0.000 1.038 26 T CA 1.373 63.480 62.100 0.010 0.000 1.144 26 T CB -0.430 68.397 68.868 -0.068 0.000 0.866 26 T HN 0.304 nan 8.240 nan 0.000 0.434 27 L N 0.217 121.487 121.223 0.078 0.000 2.012 27 L HA -0.189 4.152 4.340 0.001 0.000 0.210 27 L C 2.624 179.627 176.870 0.222 0.000 1.073 27 L CA 1.822 56.737 54.840 0.125 0.000 0.748 27 L CB -0.613 41.534 42.059 0.147 0.000 0.891 27 L HN 0.343 nan 8.230 nan 0.000 0.431 28 H N -0.072 119.111 119.070 0.189 0.000 2.321 28 H HA -0.240 4.317 4.556 0.001 0.000 0.300 28 H C 2.291 177.652 175.328 0.054 0.000 1.087 28 H CA 2.124 58.232 56.048 0.101 0.000 1.319 28 H CB -0.074 29.631 29.762 -0.094 0.000 1.379 28 H HN 0.290 nan 8.280 nan 0.000 0.501 29 Q N -0.111 119.689 119.800 -0.000 0.000 2.152 29 Q HA -0.160 4.180 4.340 0.001 0.000 0.206 29 Q C 0.639 176.592 176.000 -0.079 0.000 0.985 29 Q CA 1.661 57.423 55.803 -0.068 0.000 0.863 29 Q CB 0.026 28.771 28.738 0.011 0.000 0.904 29 Q HN 0.487 nan 8.270 nan 0.000 0.422 30 N N -0.586 118.093 118.700 -0.034 0.000 2.322 30 N HA 0.104 4.845 4.740 0.001 0.000 0.216 30 N C 0.315 175.810 175.510 -0.025 0.000 1.144 30 N CA 0.849 53.882 53.050 -0.029 0.000 0.830 30 N CB 0.839 39.315 38.487 -0.019 0.000 1.034 30 N HN 0.444 nan 8.380 nan 0.000 0.484 31 G N 0.568 109.337 108.800 -0.052 0.000 2.155 31 G HA2 -0.255 3.705 3.960 0.001 0.000 0.257 31 G HA3 -0.255 3.705 3.960 0.001 0.000 0.257 31 G C 0.028 174.965 174.900 0.061 0.000 0.983 31 G CA -0.231 44.856 45.100 -0.023 0.000 0.676 31 G HN 0.250 nan 8.290 nan 0.000 0.528 32 I N 0.888 121.526 120.570 0.113 0.000 2.441 32 I HA 0.301 4.471 4.170 0.001 0.000 0.287 32 I C 0.805 177.097 176.117 0.291 0.000 1.049 32 I CA 0.087 61.472 61.300 0.141 0.000 1.381 32 I CB 0.760 38.813 38.000 0.089 0.000 1.409 32 I HN 0.300 nan 8.210 nan 0.000 0.523 33 Q N 3.849 123.777 119.800 0.213 0.000 2.333 33 Q HA 0.317 4.657 4.340 0.001 0.000 0.266 33 Q C -0.745 175.299 176.000 0.074 0.000 1.053 33 Q CA -0.855 55.129 55.803 0.302 0.000 0.890 33 Q CB 1.534 30.414 28.738 0.237 0.000 1.337 33 Q HN 0.502 nan 8.270 nan 0.000 0.474 34 D N -0.002 120.431 120.400 0.056 0.000 2.746 34 D HA -0.147 4.494 4.640 0.001 0.000 0.241 34 D C -1.060 174.964 176.300 -0.461 0.000 1.140 34 D CA 0.531 54.440 54.000 -0.151 0.000 0.707 34 D CB -1.550 39.219 40.800 -0.051 0.000 1.034 34 D HN 0.378 nan 8.370 nan 0.000 0.423 35 C N 0.270 118.892 119.300 -1.130 0.000 2.719 35 C HA 0.857 5.317 4.460 0.001 0.000 0.327 35 C C 0.515 174.806 174.990 -1.165 0.000 1.238 35 C CA -0.723 57.568 59.018 -1.212 0.000 1.727 35 C CB 1.990 28.798 27.740 -1.555 0.000 2.256 35 C HN 0.358 nan 8.230 nan 0.000 0.489 36 L N 1.215 122.057 121.223 -0.634 0.000 2.409 36 L HA 0.710 5.051 4.340 0.001 0.000 0.262 36 L C -1.135 175.575 176.870 -0.266 0.000 0.992 36 L CA -0.595 54.023 54.840 -0.370 0.000 0.817 36 L CB 1.967 43.836 42.059 -0.318 0.000 1.350 36 L HN 0.319 nan 8.230 nan 0.000 0.411 37 V N 3.852 123.683 119.914 -0.139 0.000 2.349 37 V HA 0.390 4.511 4.120 0.001 0.000 0.284 37 V C -0.202 175.831 176.094 -0.101 0.000 1.014 37 V CA -0.354 61.884 62.300 -0.104 0.000 0.826 37 V CB 1.634 33.446 31.823 -0.018 0.000 1.009 37 V HN 0.465 nan 8.190 nan 0.000 0.431 38 L N 4.325 125.454 121.223 -0.156 0.000 2.257 38 L HA 0.648 4.988 4.340 0.001 0.000 0.290 38 L C -0.113 176.691 176.870 -0.111 0.000 1.044 38 L CA -0.309 54.430 54.840 -0.167 0.000 0.810 38 L CB 1.385 43.293 42.059 -0.252 0.000 1.193 38 L HN 0.589 nan 8.230 nan 0.000 0.425 39 E N 2.279 122.427 120.200 -0.086 0.000 2.187 39 E HA 0.502 4.852 4.350 0.001 0.000 0.268 39 E C 0.230 176.745 176.600 -0.141 0.000 0.896 39 E CA -0.343 56.002 56.400 -0.092 0.000 0.766 39 E CB 2.097 31.776 29.700 -0.035 0.000 1.142 39 E HN 0.545 nan 8.360 nan 0.000 0.408 40 A N 5.327 127.985 122.820 -0.270 0.000 1.930 40 A HA 0.005 4.325 4.320 0.001 0.000 0.217 40 A C 1.082 178.475 177.584 -0.319 0.000 1.175 40 A CA 0.867 52.649 52.037 -0.425 0.000 0.627 40 A CB -0.190 18.218 19.000 -0.987 0.000 0.815 40 A HN 0.593 nan 8.150 nan 0.000 0.443 41 R N -0.065 120.292 120.500 -0.240 0.000 2.652 41 R HA 0.235 4.575 4.340 0.001 0.000 0.271 41 R C -0.083 176.229 176.300 0.020 0.000 1.129 41 R CA 0.307 56.404 56.100 -0.006 0.000 1.200 41 R CB 0.067 30.410 30.300 0.071 0.000 1.146 41 R HN 0.480 nan 8.270 nan 0.000 0.581 42 D N -0.367 120.066 120.400 0.056 0.000 2.358 42 D HA 0.028 4.668 4.640 0.001 0.000 0.224 42 D C -0.057 176.269 176.300 0.043 0.000 1.123 42 D CA -0.196 53.830 54.000 0.044 0.000 0.833 42 D CB 0.051 40.878 40.800 0.046 0.000 0.946 42 D HN 0.417 nan 8.370 nan 0.000 0.505 43 R N -1.199 119.331 120.500 0.050 0.000 2.734 43 R HA 0.626 4.966 4.340 0.001 0.000 0.271 43 R C -0.799 175.539 176.300 0.064 0.000 1.021 43 R CA -1.115 55.018 56.100 0.055 0.000 0.893 43 R CB 1.098 31.435 30.300 0.061 0.000 1.244 43 R HN -0.074 nan 8.270 nan 0.000 0.464 44 V N -1.828 118.128 119.914 0.070 0.000 3.336 44 V HA 0.870 4.990 4.120 0.001 0.000 0.314 44 V C 0.938 177.090 176.094 0.096 0.000 1.088 44 V CA 0.363 62.714 62.300 0.086 0.000 1.033 44 V CB 0.755 32.637 31.823 0.098 0.000 1.181 44 V HN 1.202 nan 8.190 nan 0.000 0.449 45 G N -1.123 107.739 108.800 0.103 0.000 2.313 45 G HA2 0.099 4.059 3.960 0.001 0.000 0.215 45 G HA3 0.099 4.059 3.960 0.001 0.000 0.215 45 G C 1.740 176.698 174.900 0.097 0.000 1.023 45 G CA 0.831 45.992 45.100 0.101 0.000 0.626 45 G HN 2.693 nan 8.290 nan 0.000 0.503 46 G N 0.515 109.388 108.800 0.123 0.000 2.634 46 G HA2 -0.397 3.563 3.960 0.001 0.000 0.318 46 G HA3 -0.397 3.563 3.960 0.001 0.000 0.318 46 G C 0.828 175.820 174.900 0.154 0.000 1.207 46 G CA 1.401 46.583 45.100 0.137 0.000 0.987 46 G HN 1.234 nan 8.290 nan 0.000 0.547 47 R N 0.164 120.636 120.500 -0.047 0.000 2.325 47 R HA 0.334 4.674 4.340 0.001 0.000 0.214 47 R C 0.352 176.503 176.300 -0.248 0.000 0.961 47 R CA -0.000 55.865 56.100 -0.391 0.000 1.086 47 R CB -0.228 29.747 30.300 -0.541 0.000 1.037 47 R HN 0.316 nan 8.270 nan 0.000 0.493 48 L N 1.469 122.659 121.223 -0.055 0.000 2.295 48 L HA 0.334 4.675 4.340 0.001 0.000 0.281 48 L C -0.591 176.340 176.870 0.100 0.000 1.018 48 L CA -0.304 54.497 54.840 -0.064 0.000 0.841 48 L CB 1.401 43.396 42.059 -0.107 0.000 1.218 48 L HN 0.067 nan 8.230 nan 0.000 0.424 49 Q N 2.510 122.413 119.800 0.172 0.000 2.263 49 Q HA 0.382 4.722 4.340 0.001 0.000 0.266 49 Q C -1.450 174.636 176.000 0.144 0.000 1.002 49 Q CA -0.510 55.406 55.803 0.188 0.000 0.790 49 Q CB 2.451 31.352 28.738 0.271 0.000 1.272 49 Q HN 0.477 nan 8.270 nan 0.000 0.435 50 T N 3.375 117.987 114.554 0.097 0.000 2.749 50 T HA 0.466 4.816 4.350 0.001 0.000 0.287 50 T C -0.033 174.708 174.700 0.067 0.000 0.970 50 T CA -0.495 61.651 62.100 0.076 0.000 0.980 50 T CB 0.862 69.755 68.868 0.042 0.000 0.924 50 T HN 0.470 nan 8.240 nan 0.000 0.456 51 V N 1.466 121.435 119.914 0.091 0.000 2.850 51 V HA 0.814 4.934 4.120 0.001 0.000 0.315 51 V C 0.008 176.160 176.094 0.097 0.000 1.064 51 V CA -0.752 61.596 62.300 0.081 0.000 0.979 51 V CB 1.653 33.522 31.823 0.076 0.000 1.039 51 V HN 0.761 nan 8.190 nan 0.000 0.452 52 T N 2.592 117.188 114.554 0.070 0.000 2.824 52 T HA 0.790 5.140 4.350 0.001 0.000 0.280 52 T C 0.396 175.161 174.700 0.108 0.000 0.995 52 T CA 0.345 62.480 62.100 0.057 0.000 1.009 52 T CB 1.383 70.260 68.868 0.014 0.000 0.955 52 T HN 1.295 nan 8.240 nan 0.000 0.452 53 G N 0.593 109.490 108.800 0.161 0.000 3.264 53 G HA2 0.449 4.409 3.960 0.001 0.000 0.168 53 G HA3 0.449 4.409 3.960 0.001 0.000 0.168 53 G C -0.984 174.029 174.900 0.188 0.000 1.145 53 G CA -0.694 44.531 45.100 0.208 0.000 0.855 53 G HN 0.589 nan 8.290 nan 0.000 0.629 54 Y N 1.604 121.961 120.300 0.094 0.000 2.895 54 Y HA 0.057 4.608 4.550 0.001 0.000 0.334 54 Y C 1.499 177.428 175.900 0.047 0.000 1.261 54 Y CA 1.489 59.622 58.100 0.056 0.000 1.560 54 Y CB 0.053 38.545 38.460 0.054 0.000 1.253 54 Y HN 0.712 nan 8.280 nan 0.000 0.582 55 Q N 3.461 122.947 119.800 -0.522 0.000 2.450 55 Q HA -0.291 4.050 4.340 0.001 0.000 0.255 55 Q C 1.065 176.950 176.000 -0.191 0.000 1.003 55 Q CA 0.946 56.485 55.803 -0.440 0.000 1.097 55 Q CB -1.906 26.494 28.738 -0.564 0.000 1.544 55 Q HN 1.368 nan 8.270 nan 0.000 0.531 56 G N -0.097 108.639 108.800 -0.106 0.000 2.162 56 G HA2 -0.369 3.592 3.960 0.001 0.000 0.260 56 G HA3 -0.369 3.592 3.960 0.001 0.000 0.260 56 G C 0.111 174.961 174.900 -0.084 0.000 0.976 56 G CA 0.341 45.398 45.100 -0.072 0.000 0.655 56 G HN 0.362 nan 8.290 nan 0.000 0.533 57 R N 0.361 120.813 120.500 -0.080 0.000 2.640 57 R HA 0.393 4.734 4.340 0.001 0.000 0.270 57 R C 0.433 176.516 176.300 -0.362 0.000 1.024 57 R CA 0.529 56.509 56.100 -0.201 0.000 1.085 57 R CB 0.411 30.643 30.300 -0.113 0.000 0.963 57 R HN 0.312 nan 8.270 nan 0.000 0.426 58 K N 2.290 122.372 120.400 -0.529 0.000 2.203 58 K HA 0.407 4.727 4.320 0.001 0.000 0.251 58 K C -1.262 174.917 176.600 -0.701 0.000 0.944 58 K CA -0.630 55.398 56.287 -0.432 0.000 0.829 58 K CB 1.639 34.020 32.500 -0.197 0.000 1.125 58 K HN 0.396 nan 8.250 nan 0.000 0.430 59 Y N -0.113 120.206 120.300 0.032 0.000 2.479 59 Y HA 0.149 4.699 4.550 0.001 0.000 0.338 59 Y C -0.638 175.269 175.900 0.012 0.000 1.055 59 Y CA -1.192 56.930 58.100 0.036 0.000 1.023 59 Y CB 1.641 40.129 38.460 0.046 0.000 1.287 59 Y HN 0.457 nan 8.280 nan 0.000 0.447 60 D N 2.847 123.319 120.400 0.120 0.000 2.352 60 D HA 0.094 4.735 4.640 0.001 0.000 0.245 60 D C 0.580 176.945 176.300 0.107 0.000 1.224 60 D CA 0.338 54.374 54.000 0.061 0.000 0.879 60 D CB 1.440 42.206 40.800 -0.056 0.000 1.057 60 D HN 0.560 nan 8.370 nan 0.000 0.491 61 I N 2.470 123.140 120.570 0.167 0.000 3.251 61 I HA 0.064 4.234 4.170 0.001 0.000 0.277 61 I C 1.365 177.725 176.117 0.405 0.000 1.268 61 I CA 0.500 61.929 61.300 0.215 0.000 1.449 61 I CB 0.218 38.300 38.000 0.137 0.000 1.083 61 I HN 0.365 nan 8.210 nan 0.000 0.464 62 G N -0.541 108.454 108.800 0.324 0.000 3.441 62 G HA2 0.551 4.512 3.960 0.001 0.000 0.195 62 G HA3 0.551 4.512 3.960 0.001 0.000 0.195 62 G C -0.107 174.765 174.900 -0.048 0.000 1.633 62 G CA 0.086 45.263 45.100 0.129 0.000 0.895 62 G HN 0.365 nan 8.290 nan 0.000 0.654 63 A N -0.664 122.031 122.820 -0.209 0.000 2.498 63 A HA 0.499 4.819 4.320 0.001 0.000 0.239 63 A C 1.064 178.554 177.584 -0.157 0.000 1.068 63 A CA 1.043 52.928 52.037 -0.255 0.000 0.766 63 A CB 0.886 19.508 19.000 -0.631 0.000 1.003 63 A HN 0.786 nan 8.150 nan 0.000 0.497 64 S N 1.133 116.785 115.700 -0.079 0.000 2.663 64 S HA 0.220 4.690 4.470 0.001 0.000 0.247 64 S C -0.052 174.163 174.600 -0.642 0.000 1.074 64 S CA -0.273 57.675 58.200 -0.419 0.000 0.955 64 S CB 0.088 62.838 63.200 -0.751 0.000 0.901 64 S HN 0.709 nan 8.310 nan 0.000 0.505 65 W N 2.152 123.351 121.300 -0.168 0.000 2.647 65 W HA 0.488 5.148 4.660 0.001 0.000 0.353 65 W C -0.486 175.735 176.519 -0.497 0.000 1.080 65 W CA -0.606 56.508 57.345 -0.384 0.000 1.208 65 W CB 0.505 29.684 29.460 -0.468 0.000 1.396 65 W HN 0.174 nan 8.180 nan 0.000 0.573 66 H N 2.175 121.133 119.070 -0.187 0.000 2.640 66 H HA 0.215 4.771 4.556 0.001 0.000 0.297 66 H C 0.293 175.404 175.328 -0.360 0.000 1.073 66 H CA 0.041 55.953 56.048 -0.226 0.000 1.305 66 H CB 0.641 30.222 29.762 -0.303 0.000 1.404 66 H HN 0.195 nan 8.280 nan 0.000 0.459 67 H N 1.734 120.835 119.070 0.052 0.000 2.499 67 H HA 0.025 4.582 4.556 0.001 0.000 0.352 67 H C 0.344 175.585 175.328 -0.146 0.000 1.237 67 H CA -0.367 55.604 56.048 -0.128 0.000 1.343 67 H CB 0.862 30.564 29.762 -0.099 0.000 1.578 67 H HN 0.645 nan 8.280 nan 0.000 0.577 68 D N 0.666 121.062 120.400 -0.005 0.000 2.704 68 D HA -0.157 4.484 4.640 0.001 0.000 0.232 68 D C 1.119 177.309 176.300 -0.184 0.000 1.183 68 D CA 1.086 55.077 54.000 -0.016 0.000 0.647 68 D CB -1.428 39.441 40.800 0.115 0.000 1.013 68 D HN 0.762 nan 8.370 nan 0.000 0.415 69 T N -3.114 111.258 114.554 -0.303 0.000 3.025 69 T HA -0.097 4.254 4.350 0.001 0.000 0.270 69 T C 2.024 176.639 174.700 -0.142 0.000 1.126 69 T CA 0.390 62.198 62.100 -0.487 0.000 1.105 69 T CB 0.013 68.316 68.868 -0.942 0.000 0.884 69 T HN 0.429 nan 8.240 nan 0.000 0.522 70 L N 1.318 122.505 121.223 -0.060 0.000 2.240 70 L HA 0.071 4.411 4.340 0.001 0.000 0.211 70 L C 2.784 179.660 176.870 0.011 0.000 1.106 70 L CA 1.497 56.343 54.840 0.011 0.000 0.793 70 L CB -0.323 41.752 42.059 0.027 0.000 0.927 70 L HN 0.569 nan 8.230 nan 0.000 0.446 71 T N -6.408 108.125 114.554 -0.034 0.000 2.986 71 T HA 0.016 4.367 4.350 0.001 0.000 0.264 71 T C 0.671 175.287 174.700 -0.140 0.000 0.964 71 T CA -0.404 61.673 62.100 -0.039 0.000 0.895 71 T CB -0.490 68.380 68.868 0.003 0.000 1.163 71 T HN 0.134 nan 8.240 nan 0.000 0.517 72 N N 4.036 122.559 118.700 -0.295 0.000 2.418 72 N HA 0.058 4.798 4.740 0.001 0.000 0.277 72 N C -1.103 174.253 175.510 -0.257 0.000 1.317 72 N CA -1.241 51.467 53.050 -0.571 0.000 0.922 72 N CB 1.024 39.152 38.487 -0.599 0.000 1.194 72 N HN 0.133 nan 8.380 nan 0.000 0.485 73 P HA -0.193 nan 4.420 nan 0.000 0.217 73 P C 1.407 178.495 177.300 -0.354 0.000 1.150 73 P CA 0.687 63.742 63.100 -0.074 0.000 0.832 73 P CB 0.198 32.032 31.700 0.224 0.000 0.787 74 L N -0.773 120.061 121.223 -0.649 0.000 2.056 74 L HA -0.059 4.282 4.340 0.001 0.000 0.207 74 L C 2.519 179.082 176.870 -0.512 0.000 1.078 74 L CA 1.603 55.867 54.840 -0.959 0.000 0.749 74 L CB -1.771 39.739 42.059 -0.915 0.000 0.901 74 L HN -0.186 nan 8.230 nan 0.000 0.433 75 F N -0.235 119.393 119.950 -0.536 0.000 2.134 75 F HA -0.195 4.333 4.527 0.001 0.000 0.299 75 F C 2.029 177.562 175.800 -0.446 0.000 1.097 75 F CA 1.725 59.306 58.000 -0.700 0.000 1.264 75 F CB -0.373 38.220 39.000 -0.680 0.000 1.001 75 F HN 0.056 nan 8.300 nan 0.000 0.479 76 L N 0.153 121.135 121.223 -0.401 0.000 2.131 76 L HA -0.208 4.132 4.340 0.001 0.000 0.210 76 L C 2.492 179.176 176.870 -0.310 0.000 1.092 76 L CA 1.859 56.495 54.840 -0.341 0.000 0.759 76 L CB -0.827 41.169 42.059 -0.106 0.000 0.903 76 L HN 0.295 nan 8.230 nan 0.000 0.435 77 E N 0.069 120.104 120.200 -0.274 0.000 2.106 77 E HA -0.202 4.148 4.350 0.001 0.000 0.192 77 E C 2.031 178.518 176.600 -0.188 0.000 0.984 77 E CA 0.822 57.123 56.400 -0.166 0.000 0.806 77 E CB 0.220 29.854 29.700 -0.111 0.000 0.750 77 E HN 0.372 nan 8.360 nan 0.000 0.458 78 E N 0.298 120.322 120.200 -0.294 0.000 2.072 78 E HA -0.161 4.189 4.350 0.001 0.000 0.191 78 E C 1.997 178.521 176.600 -0.127 0.000 0.985 78 E CA 0.968 57.249 56.400 -0.198 0.000 0.801 78 E CB -0.206 29.355 29.700 -0.232 0.000 0.750 78 E HN 0.363 nan 8.360 nan 0.000 0.452 79 A N 1.438 124.066 122.820 -0.321 0.000 1.902 79 A HA -0.204 4.117 4.320 0.001 0.000 0.217 79 A C 2.163 179.693 177.584 -0.089 0.000 1.181 79 A CA 1.215 53.159 52.037 -0.155 0.000 0.623 79 A CB -0.354 18.377 19.000 -0.448 0.000 0.818 79 A HN 0.091 nan 8.150 nan 0.000 0.443 80 Q N -0.218 119.511 119.800 -0.119 0.000 2.096 80 Q HA -0.126 4.214 4.340 0.001 0.000 0.204 80 Q C 2.184 178.152 176.000 -0.054 0.000 0.982 80 Q CA 1.411 57.174 55.803 -0.067 0.000 0.850 80 Q CB -0.465 28.239 28.738 -0.056 0.000 0.901 80 Q HN 0.748 nan 8.270 nan 0.000 0.422 81 L N -0.096 121.089 121.223 -0.063 0.000 2.017 81 L HA -0.183 4.157 4.340 0.001 0.000 0.208 81 L C 2.371 179.200 176.870 -0.070 0.000 1.073 81 L CA 1.240 56.046 54.840 -0.056 0.000 0.745 81 L CB -0.468 41.558 42.059 -0.055 0.000 0.894 81 L HN 0.074 nan 8.230 nan 0.000 0.432 82 S N -0.163 115.480 115.700 -0.095 0.000 2.447 82 S HA -0.105 4.365 4.470 0.001 0.000 0.233 82 S C 1.755 176.306 174.600 -0.082 0.000 1.006 82 S CA 0.762 58.885 58.200 -0.128 0.000 0.957 82 S CB -0.145 62.907 63.200 -0.248 0.000 0.773 82 S HN 0.234 nan 8.310 nan 0.000 0.507 83 L N 2.121 123.313 121.223 -0.052 0.000 2.179 83 L HA 0.149 4.490 4.340 0.001 0.000 0.208 83 L C 1.488 178.339 176.870 -0.031 0.000 1.096 83 L CA 1.469 56.290 54.840 -0.031 0.000 0.779 83 L CB -0.476 41.573 42.059 -0.017 0.000 0.922 83 L HN 0.124 nan 8.230 nan 0.000 0.443 84 N N -0.012 118.667 118.700 -0.035 0.000 2.376 84 N HA -0.072 4.669 4.740 0.001 0.000 0.177 84 N C 0.624 176.114 175.510 -0.033 0.000 1.024 84 N CA 1.299 54.331 53.050 -0.029 0.000 0.893 84 N CB 0.059 38.531 38.487 -0.026 0.000 0.980 84 N HN 0.653 nan 8.380 nan 0.000 0.439 85 D N -2.311 118.063 120.400 -0.043 0.000 2.500 85 D HA 0.208 4.849 4.640 0.001 0.000 0.217 85 D C 1.142 177.411 176.300 -0.052 0.000 1.159 85 D CA 0.323 54.297 54.000 -0.044 0.000 0.828 85 D CB -0.026 40.747 40.800 -0.046 0.000 1.039 85 D HN 0.060 nan 8.370 nan 0.000 0.512 86 G N 0.694 109.458 108.800 -0.059 0.000 2.196 86 G HA2 -0.387 3.573 3.960 0.001 0.000 0.268 86 G HA3 -0.387 3.573 3.960 0.001 0.000 0.268 86 G C 0.304 175.153 174.900 -0.084 0.000 0.975 86 G CA 0.259 45.321 45.100 -0.064 0.000 0.648 86 G HN 0.436 nan 8.290 nan 0.000 0.538 87 R N 0.472 120.915 120.500 -0.096 0.000 2.594 87 R HA 0.417 4.757 4.340 0.001 0.000 0.272 87 R C 0.003 176.201 176.300 -0.169 0.000 1.074 87 R CA 0.224 56.258 56.100 -0.109 0.000 1.105 87 R CB 0.422 30.665 30.300 -0.096 0.000 1.008 87 R HN 0.148 nan 8.270 nan 0.000 0.472 88 T N 3.188 117.644 114.554 -0.164 0.000 2.749 88 T HA 0.185 4.536 4.350 0.001 0.000 0.295 88 T C 1.025 175.569 174.700 -0.260 0.000 0.936 88 T CA -0.183 61.778 62.100 -0.231 0.000 1.060 88 T CB 0.757 69.541 68.868 -0.140 0.000 0.904 88 T HN 0.455 nan 8.240 nan 0.000 0.500 89 R N 1.595 121.817 120.500 -0.463 0.000 2.446 89 R HA 0.294 4.635 4.340 0.001 0.000 0.254 89 R C -0.465 175.743 176.300 -0.154 0.000 0.918 89 R CA 0.110 56.024 56.100 -0.310 0.000 1.069 89 R CB 0.588 30.735 30.300 -0.256 0.000 1.194 89 R HN 0.671 nan 8.270 nan 0.000 0.534 90 F N -3.510 116.463 119.950 0.038 0.000 2.858 90 F HA 0.570 5.097 4.527 0.001 0.000 0.319 90 F C -1.522 174.360 175.800 0.137 0.000 1.166 90 F CA -1.631 56.415 58.000 0.077 0.000 0.899 90 F CB 1.011 40.087 39.000 0.128 0.000 1.332 90 F HN -0.341 nan 8.300 nan 0.000 0.461 91 V N 1.454 121.658 119.914 0.484 0.000 2.777 91 V HA 0.571 4.691 4.120 0.001 0.000 0.306 91 V C -1.665 174.636 176.094 0.345 0.000 1.112 91 V CA -0.796 61.752 62.300 0.413 0.000 0.917 91 V CB 1.768 33.751 31.823 0.266 0.000 1.018 91 V HN 0.687 nan 8.190 nan 0.000 0.426 92 F N 6.210 126.324 119.950 0.274 0.000 2.462 92 F HA 0.317 4.845 4.527 0.000 0.000 0.360 92 F C 1.274 177.168 175.800 0.157 0.000 1.134 92 F CA -0.182 57.929 58.000 0.184 0.000 1.148 92 F CB 0.715 39.790 39.000 0.125 0.000 1.147 92 F HN 0.728 nan 8.300 nan 0.000 0.550 93 D N 0.444 120.996 120.400 0.254 0.000 2.424 93 D HA 0.007 4.647 4.640 0.001 0.000 0.220 93 D C -0.147 176.243 176.300 0.150 0.000 1.150 93 D CA -0.205 53.910 54.000 0.191 0.000 0.831 93 D CB -0.352 40.547 40.800 0.165 0.000 0.981 93 D HN 0.200 nan 8.370 nan 0.000 0.500 94 D N 0.933 121.426 120.400 0.155 0.000 2.423 94 D HA 0.248 4.888 4.640 0.001 0.000 0.238 94 D C -0.133 176.217 176.300 0.084 0.000 1.142 94 D CA 0.675 54.740 54.000 0.108 0.000 0.884 94 D CB 1.264 42.136 40.800 0.120 0.000 1.199 94 D HN 0.154 nan 8.370 nan 0.000 0.438 95 D N 0.025 120.456 120.400 0.052 0.000 2.643 95 D HA 0.136 4.776 4.640 0.001 0.000 0.283 95 D C -1.068 175.266 176.300 0.056 0.000 1.242 95 D CA -0.573 53.436 54.000 0.016 0.000 0.863 95 D CB 1.315 42.078 40.800 -0.062 0.000 1.382 95 D HN 0.090 nan 8.370 nan 0.000 0.444 96 N N 0.970 119.690 118.700 0.033 0.000 2.442 96 N HA 0.165 4.905 4.740 0.001 0.000 0.265 96 N C -0.254 175.289 175.510 0.056 0.000 1.138 96 N CA 0.038 53.138 53.050 0.083 0.000 0.956 96 N CB 0.132 38.622 38.487 0.005 0.000 1.067 96 N HN 0.193 nan 8.380 nan 0.000 0.474 97 F N 1.711 121.597 119.950 -0.107 0.000 2.518 97 F HA 0.179 4.706 4.527 0.000 0.000 0.359 97 F C 1.239 176.863 175.800 -0.294 0.000 1.118 97 F CA -0.024 57.812 58.000 -0.272 0.000 1.287 97 F CB 0.419 39.090 39.000 -0.548 0.000 1.132 97 F HN 0.232 nan 8.300 nan 0.000 0.587 98 I N 4.385 124.832 120.570 -0.204 0.000 2.321 98 I HA 0.202 4.372 4.170 0.001 0.000 0.291 98 I C -1.007 175.007 176.117 -0.171 0.000 0.998 98 I CA -0.654 60.579 61.300 -0.112 0.000 1.227 98 I CB 0.873 38.811 38.000 -0.104 0.000 1.368 98 I HN 0.431 nan 8.210 nan 0.000 0.466 99 Y N 6.635 127.010 120.300 0.124 0.000 2.335 99 Y HA 0.568 5.119 4.550 0.001 0.000 0.338 99 Y C 0.002 175.948 175.900 0.077 0.000 0.977 99 Y CA -0.621 57.558 58.100 0.131 0.000 1.114 99 Y CB 1.608 40.145 38.460 0.130 0.000 1.182 99 Y HN 0.332 nan 8.280 nan 0.000 0.463 100 I N 2.999 123.715 120.570 0.243 0.000 2.436 100 I HA 0.253 4.423 4.170 0.001 0.000 0.289 100 I C -1.021 175.228 176.117 0.220 0.000 1.010 100 I CA -0.658 60.745 61.300 0.172 0.000 1.098 100 I CB 1.914 39.992 38.000 0.130 0.000 1.266 100 I HN 0.575 nan 8.210 nan 0.000 0.434 101 D N 4.040 124.495 120.400 0.091 0.000 2.192 101 D HA 0.122 4.762 4.640 0.001 0.000 0.246 101 D C 0.966 177.180 176.300 -0.144 0.000 1.042 101 D CA -0.401 53.611 54.000 0.019 0.000 0.847 101 D CB 1.688 42.450 40.800 -0.063 0.000 1.186 101 D HN 0.616 nan 8.370 nan 0.000 0.461 102 E N 2.397 122.259 120.200 -0.564 0.000 2.130 102 E HA -0.287 4.063 4.350 0.001 0.000 0.196 102 E C 1.141 177.505 176.600 -0.393 0.000 0.998 102 E CA 1.327 57.205 56.400 -0.870 0.000 0.806 102 E CB 0.274 28.861 29.700 -1.855 0.000 0.738 102 E HN 0.705 nan 8.360 nan 0.000 0.459 103 E N -0.197 119.838 120.200 -0.275 0.000 2.075 103 E HA -0.086 4.264 4.350 0.001 0.000 0.190 103 E C 2.204 178.755 176.600 -0.082 0.000 0.969 103 E CA 0.224 56.537 56.400 -0.146 0.000 0.815 103 E CB 0.037 29.681 29.700 -0.094 0.000 0.776 103 E HN 0.033 nan 8.360 nan 0.000 0.457 104 R N -0.217 120.239 120.500 -0.072 0.000 2.240 104 R HA 0.080 4.421 4.340 0.001 0.000 0.203 104 R C 0.828 177.083 176.300 -0.074 0.000 1.011 104 R CA 0.888 56.944 56.100 -0.073 0.000 1.007 104 R CB 0.123 30.343 30.300 -0.134 0.000 0.911 104 R HN 0.318 nan 8.270 nan 0.000 0.468 105 G N 0.877 109.638 108.800 -0.065 0.000 2.498 105 G HA2 -0.334 3.627 3.960 0.001 0.000 0.245 105 G HA3 -0.334 3.627 3.960 0.001 0.000 0.245 105 G C -0.972 173.916 174.900 -0.021 0.000 1.204 105 G CA -0.105 44.978 45.100 -0.028 0.000 0.933 105 G HN 0.373 nan 8.290 nan 0.000 0.574 106 R N 0.192 120.692 120.500 -0.001 0.000 2.537 106 R HA 0.359 4.699 4.340 0.001 0.000 0.280 106 R C 1.259 177.558 176.300 -0.002 0.000 1.058 106 R CA 0.624 56.738 56.100 0.024 0.000 1.057 106 R CB 0.805 31.127 30.300 0.037 0.000 0.973 106 R HN 1.212 nan 8.270 nan 0.000 0.438 107 V N -1.807 118.123 119.914 0.027 0.000 3.330 107 V HA 0.088 4.208 4.120 0.001 0.000 0.309 107 V C 0.129 176.269 176.094 0.077 0.000 1.481 107 V CA -0.451 61.832 62.300 -0.029 0.000 1.068 107 V CB 0.036 31.744 31.823 -0.190 0.000 0.935 107 V HN 0.715 nan 8.190 nan 0.000 0.453 108 D N 0.093 120.607 120.400 0.191 0.000 2.304 108 D HA 0.130 4.771 4.640 0.001 0.000 0.247 108 D C 0.465 176.921 176.300 0.260 0.000 1.089 108 D CA -0.218 53.959 54.000 0.295 0.000 0.910 108 D CB 0.664 41.683 40.800 0.364 0.000 1.199 108 D HN 0.379 nan 8.370 nan 0.000 0.426 109 H N -0.512 118.634 119.070 0.127 0.000 2.626 109 H HA -0.214 4.343 4.556 0.001 0.000 0.317 109 H C -0.903 174.461 175.328 0.060 0.000 1.140 109 H CA 0.940 57.040 56.048 0.087 0.000 1.134 109 H CB -1.052 28.761 29.762 0.084 0.000 1.486 109 H HN 0.432 nan 8.280 nan 0.000 0.417 110 D N 0.810 121.228 120.400 0.030 0.000 2.277 110 D HA 0.059 4.699 4.640 0.001 0.000 0.249 110 D C 1.295 177.564 176.300 -0.052 0.000 1.134 110 D CA 0.130 54.128 54.000 -0.004 0.000 0.863 110 D CB 0.733 41.538 40.800 0.008 0.000 1.143 110 D HN 0.728 nan 8.370 nan 0.000 0.458 111 K N 2.700 123.067 120.400 -0.055 0.000 2.281 111 K HA -0.148 4.173 4.320 0.001 0.000 0.203 111 K C 0.897 177.482 176.600 -0.025 0.000 1.046 111 K CA 1.256 57.510 56.287 -0.056 0.000 0.938 111 K CB 0.307 32.786 32.500 -0.035 0.000 0.737 111 K HN 0.417 nan 8.250 nan 0.000 0.458 112 E N 0.516 120.712 120.200 -0.007 0.000 2.256 112 E HA 0.113 4.463 4.350 0.001 0.000 0.198 112 E C 2.025 178.640 176.600 0.025 0.000 0.908 112 E CA 0.045 56.452 56.400 0.011 0.000 0.915 112 E CB 0.155 29.866 29.700 0.019 0.000 0.890 112 E HN 0.156 nan 8.360 nan 0.000 0.484 113 L N 0.749 121.988 121.223 0.026 0.000 2.072 113 L HA -0.011 4.330 4.340 0.001 0.000 0.205 113 L C 0.933 177.828 176.870 0.041 0.000 1.079 113 L CA 0.543 55.412 54.840 0.048 0.000 0.752 113 L CB -0.307 41.774 42.059 0.036 0.000 0.906 113 L HN 0.194 nan 8.230 nan 0.000 0.436 114 L N 0.147 121.381 121.223 0.018 0.000 3.829 114 L HA -0.286 4.055 4.340 0.001 0.000 0.440 114 L C 1.429 178.320 176.870 0.034 0.000 1.192 114 L CA -0.220 54.629 54.840 0.015 0.000 0.848 114 L CB -1.517 40.550 42.059 0.013 0.000 1.744 114 L HN 0.338 nan 8.230 nan 0.000 0.920 115 L N -0.757 120.485 121.223 0.032 0.000 2.042 115 L HA -0.220 4.120 4.340 0.001 0.000 0.210 115 L C 2.300 179.178 176.870 0.014 0.000 1.076 115 L CA 1.840 56.692 54.840 0.020 0.000 0.749 115 L CB -0.194 41.849 42.059 -0.026 0.000 0.893 115 L HN 0.408 nan 8.230 nan 0.000 0.432 116 E N 0.405 120.626 120.200 0.035 0.000 2.153 116 E HA -0.185 4.166 4.350 0.001 0.000 0.194 116 E C 2.148 178.781 176.600 0.054 0.000 0.988 116 E CA 1.126 57.562 56.400 0.059 0.000 0.811 116 E CB -0.175 29.595 29.700 0.117 0.000 0.746 116 E HN 0.460 nan 8.360 nan 0.000 0.466 117 I N 0.258 120.857 120.570 0.049 0.000 2.252 117 I HA -0.205 3.965 4.170 0.001 0.000 0.245 117 I C 2.229 178.370 176.117 0.041 0.000 1.102 117 I CA 0.934 62.260 61.300 0.044 0.000 1.385 117 I CB -0.345 37.678 38.000 0.038 0.000 1.064 117 I HN 0.097 nan 8.210 nan 0.000 0.414 118 V N -1.724 118.219 119.914 0.049 0.000 2.667 118 V HA -0.204 3.917 4.120 0.001 0.000 0.252 118 V C 1.957 178.043 176.094 -0.012 0.000 1.065 118 V CA 2.016 64.353 62.300 0.062 0.000 1.083 118 V CB -0.813 31.078 31.823 0.114 0.000 0.692 118 V HN 0.355 nan 8.190 nan 0.000 0.468 119 D N 1.536 121.931 120.400 -0.008 0.000 2.144 119 D HA -0.217 4.424 4.640 0.001 0.000 0.200 119 D C 1.984 178.265 176.300 -0.032 0.000 0.978 119 D CA 1.703 55.689 54.000 -0.023 0.000 0.833 119 D CB -0.323 40.505 40.800 0.047 0.000 0.961 119 D HN 0.552 nan 8.370 nan 0.000 0.470 120 N N 0.123 118.823 118.700 -0.001 0.000 2.166 120 N HA -0.145 4.595 4.740 0.001 0.000 0.186 120 N C 0.659 176.143 175.510 -0.042 0.000 1.019 120 N CA 0.759 53.808 53.050 -0.002 0.000 0.856 120 N CB -0.024 38.477 38.487 0.023 0.000 0.993 120 N HN 0.317 nan 8.380 nan 0.000 0.426 124 K N 1.369 121.677 120.400 -0.154 0.000 2.057 124 K HA 0.234 4.554 4.320 0.001 0.000 0.206 124 K C 1.608 178.194 176.600 -0.023 0.000 1.050 124 K CA 1.473 57.725 56.287 -0.058 0.000 0.935 124 K CB -0.670 31.826 32.500 -0.007 0.000 0.715 124 K HN 0.509 nan 8.250 nan 0.000 0.439 125 F N 1.718 121.584 119.950 -0.140 0.000 2.126 125 F HA -0.230 4.298 4.527 0.001 0.000 0.299 125 F C 2.062 177.809 175.800 -0.089 0.000 1.096 125 F CA 1.621 59.582 58.000 -0.065 0.000 1.255 125 F CB -0.363 38.645 39.000 0.013 0.000 0.997 125 F HN 0.015 nan 8.300 nan 0.000 0.479 126 A N -0.135 122.592 122.820 -0.155 0.000 1.902 126 A HA -0.234 4.087 4.320 0.001 0.000 0.217 126 A C 2.272 179.849 177.584 -0.012 0.000 1.181 126 A CA 1.755 53.720 52.037 -0.119 0.000 0.623 126 A CB -1.051 17.807 19.000 -0.237 0.000 0.818 126 A HN 0.590 nan 8.150 nan 0.000 0.443 127 E N -0.067 120.103 120.200 -0.050 0.000 2.051 127 E HA -0.175 4.175 4.350 0.001 0.000 0.192 127 E C 1.933 178.537 176.600 0.008 0.000 0.991 127 E CA 1.280 57.697 56.400 0.029 0.000 0.799 127 E CB -0.208 29.493 29.700 0.001 0.000 0.748 127 E HN 0.644 nan 8.360 nan 0.000 0.449 128 L N 0.800 121.963 121.223 -0.100 0.000 2.093 128 L HA -0.127 4.213 4.340 0.001 0.000 0.208 128 L C 2.566 179.325 176.870 -0.185 0.000 1.085 128 L CA 0.730 55.495 54.840 -0.125 0.000 0.755 128 L CB -0.398 41.572 42.059 -0.149 0.000 0.904 128 L HN 0.105 nan 8.230 nan 0.000 0.435 129 E N 0.213 120.173 120.200 -0.400 0.000 2.153 129 E HA -0.163 4.188 4.350 0.001 0.000 0.194 129 E C 1.555 177.793 176.600 -0.604 0.000 0.988 129 E CA 1.482 57.511 56.400 -0.618 0.000 0.811 129 E CB -0.038 29.098 29.700 -0.940 0.000 0.746 129 E HN 0.490 nan 8.360 nan 0.000 0.466 130 F N -0.739 119.171 119.950 -0.067 0.000 2.639 130 F HA 0.102 4.630 4.527 0.001 0.000 0.302 130 F C 0.670 176.524 175.800 0.090 0.000 1.097 130 F CA -0.601 57.397 58.000 -0.004 0.000 1.294 130 F CB -0.024 38.932 39.000 -0.073 0.000 1.027 130 F HN -0.104 nan 8.300 nan 0.000 0.550 131 H N 2.034 121.156 119.070 0.086 0.000 3.145 131 H HA 0.036 4.593 4.556 0.001 0.000 0.288 131 H C 0.706 176.080 175.328 0.077 0.000 0.969 131 H CA 0.444 56.533 56.048 0.068 0.000 1.444 131 H CB 0.116 29.886 29.762 0.013 0.000 1.500 131 H HN 0.364 nan 8.280 nan 0.000 0.552 132 Q N 1.327 120.958 119.800 -0.282 0.000 2.481 132 Q HA -0.299 4.041 4.340 0.001 0.000 0.258 132 Q C -0.464 175.505 176.000 -0.051 0.000 0.961 132 Q CA 0.889 56.545 55.803 -0.245 0.000 1.121 132 Q CB -1.641 26.858 28.738 -0.398 0.000 1.503 132 Q HN 0.765 nan 8.270 nan 0.000 0.544 133 H N 0.719 119.781 119.070 -0.012 0.000 2.646 133 H HA 0.452 5.009 4.556 0.001 0.000 0.325 133 H C -0.153 175.190 175.328 0.026 0.000 1.075 133 H CA 0.304 56.378 56.048 0.043 0.000 1.421 133 H CB 0.393 30.266 29.762 0.185 0.000 1.461 133 H HN 0.200 nan 8.280 nan 0.000 0.525 140 S N 4.298 120.056 115.700 0.096 0.000 2.693 140 S HA 0.613 5.084 4.470 0.001 0.000 0.276 140 S C 0.748 175.474 174.600 0.211 0.000 1.192 140 S CA -0.367 57.906 58.200 0.121 0.000 0.994 140 S CB 0.860 64.126 63.200 0.110 0.000 1.012 140 S HN 1.254 nan 8.310 nan 0.000 0.550 141 F N 1.501 121.497 119.950 0.077 0.000 2.126 141 F HA -0.044 4.483 4.527 0.000 0.000 0.299 141 F C 1.619 177.506 175.800 0.145 0.000 1.096 141 F CA 0.885 58.964 58.000 0.132 0.000 1.255 141 F CB -1.038 38.042 39.000 0.134 0.000 0.997 141 F HN 0.731 nan 8.300 nan 0.000 0.479 142 F N 1.608 121.406 119.950 -0.253 0.000 2.069 142 F HA -0.243 4.285 4.527 0.001 0.000 0.298 142 F C 2.429 177.966 175.800 -0.438 0.000 1.113 142 F CA 2.357 59.884 58.000 -0.788 0.000 1.214 142 F CB -1.030 37.296 39.000 -1.124 0.000 0.978 142 F HN 0.109 nan 8.300 nan 0.000 0.474 143 Q N -0.178 119.374 119.800 -0.413 0.000 2.124 143 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 143 Q C 2.199 178.081 176.000 -0.196 0.000 0.977 143 Q CA 1.724 57.298 55.803 -0.381 0.000 0.850 143 Q CB -0.493 28.182 28.738 -0.105 0.000 0.901 143 Q HN 0.498 nan 8.270 nan 0.000 0.429 144 L N 0.243 121.467 121.223 0.001 0.000 2.046 144 L HA -0.074 4.267 4.340 0.001 0.000 0.208 144 L C 0.984 177.956 176.870 0.169 0.000 1.077 144 L CA 1.101 56.056 54.840 0.192 0.000 0.747 144 L CB -0.169 42.125 42.059 0.392 0.000 0.896 144 L HN -0.099 nan 8.230 nan 0.000 0.432 148 Y N 3.219 123.298 120.300 -0.368 0.000 2.145 148 Y HA -0.085 4.465 4.550 0.001 0.000 0.286 148 Y C 1.858 177.500 175.900 -0.430 0.000 1.145 148 Y CA 1.695 59.300 58.100 -0.825 0.000 1.148 148 Y CB -0.197 37.796 38.460 -0.778 0.000 0.981 148 Y HN 0.002 nan 8.280 nan 0.000 0.507 149 L N -0.506 120.540 121.223 -0.296 0.000 2.046 149 L HA -0.254 4.086 4.340 0.001 0.000 0.208 149 L C 2.571 179.244 176.870 -0.328 0.000 1.077 149 L CA 1.302 55.965 54.840 -0.294 0.000 0.747 149 L CB -0.692 41.312 42.059 -0.091 0.000 0.896 149 L HN 0.316 nan 8.230 nan 0.000 0.432 150 L N -0.561 120.503 121.223 -0.266 0.000 2.056 150 L HA -0.241 4.100 4.340 0.001 0.000 0.207 150 L C 2.747 179.469 176.870 -0.247 0.000 1.078 150 L CA 1.340 56.043 54.840 -0.229 0.000 0.749 150 L CB -0.287 41.672 42.059 -0.167 0.000 0.901 150 L HN 0.393 nan 8.230 nan 0.000 0.433 151 Q N -0.361 119.278 119.800 -0.268 0.000 2.119 151 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 151 Q C 1.463 177.302 176.000 -0.268 0.000 0.972 151 Q CA 1.068 56.740 55.803 -0.218 0.000 0.847 151 Q CB 0.327 28.976 28.738 -0.149 0.000 0.903 151 Q HN 0.273 nan 8.270 nan 0.000 0.433 152 R N 0.073 120.303 120.500 -0.451 0.000 2.468 152 R HA 0.101 4.441 4.340 0.001 0.000 0.280 152 R C 1.663 177.721 176.300 -0.404 0.000 0.963 152 R CA 0.176 56.052 56.100 -0.373 0.000 1.083 152 R CB 0.084 30.017 30.300 -0.612 0.000 1.200 152 R HN 0.402 nan 8.270 nan 0.000 0.541 153 R N 0.526 120.780 120.500 -0.410 0.000 2.127 153 R HA -0.152 4.188 4.340 0.001 0.000 0.238 153 R C 1.728 177.790 176.300 -0.397 0.000 1.134 153 R CA 1.399 57.297 56.100 -0.337 0.000 0.975 153 R CB -0.439 29.691 30.300 -0.283 0.000 0.865 153 R HN 0.157 nan 8.270 nan 0.000 0.447 154 Q N 0.695 120.100 119.800 -0.659 0.000 2.291 154 Q HA -0.098 4.243 4.340 0.001 0.000 0.206 154 Q C 0.292 175.881 176.000 -0.684 0.000 0.976 154 Q CA 1.212 56.556 55.803 -0.765 0.000 0.875 154 Q CB 0.077 28.162 28.738 -1.088 0.000 0.927 154 Q HN 0.583 nan 8.270 nan 0.000 0.450 155 F N 0.126 120.016 119.950 -0.099 0.000 2.708 155 F HA 0.356 4.883 4.527 -0.001 0.000 0.300 155 F C -0.405 175.359 175.800 -0.061 0.000 1.118 155 F CA -0.529 57.427 58.000 -0.073 0.000 1.307 155 F CB 0.631 39.587 39.000 -0.073 0.000 0.986 155 F HN -0.135 nan 8.300 nan 0.000 0.522 156 L N 0.448 121.672 121.223 0.001 0.000 2.401 156 L HA 0.479 4.819 4.340 0.001 0.000 0.266 156 L C 0.309 177.174 176.870 -0.008 0.000 0.991 156 L CA -0.981 53.866 54.840 0.012 0.000 0.818 156 L CB 2.429 44.476 42.059 -0.020 0.000 1.321 156 L HN 0.069 nan 8.230 nan 0.000 0.413 157 T N -2.542 112.025 114.554 0.022 0.000 2.754 157 T HA 0.178 4.528 4.350 0.001 0.000 0.286 157 T C 0.945 175.650 174.700 0.007 0.000 0.997 157 T CA -0.616 61.493 62.100 0.014 0.000 0.982 157 T CB 0.811 69.700 68.868 0.035 0.000 1.027 157 T HN 0.492 nan 8.240 nan 0.000 0.529 158 N N 1.043 119.743 118.700 -0.000 0.000 2.069 158 N HA -0.117 4.624 4.740 0.001 0.000 0.191 158 N C 1.411 176.923 175.510 0.004 0.000 1.031 158 N CA 1.409 54.452 53.050 -0.012 0.000 0.852 158 N CB -0.601 37.876 38.487 -0.016 0.000 1.018 158 N HN 0.635 nan 8.380 nan 0.000 0.423 159 D N 0.976 121.403 120.400 0.046 0.000 2.219 159 D HA -0.090 4.550 4.640 0.001 0.000 0.205 159 D C 1.893 178.284 176.300 0.150 0.000 0.970 159 D CA 0.679 54.741 54.000 0.104 0.000 0.851 159 D CB -0.089 40.851 40.800 0.233 0.000 0.943 159 D HN 0.443 nan 8.370 nan 0.000 0.488 160 Q N -0.049 119.822 119.800 0.120 0.000 2.083 160 Q HA -0.014 4.327 4.340 0.001 0.000 0.198 160 Q C 2.400 178.471 176.000 0.119 0.000 0.969 160 Q CA 0.618 56.500 55.803 0.132 0.000 0.838 160 Q CB 0.134 28.935 28.738 0.105 0.000 0.900 160 Q HN 0.338 nan 8.270 nan 0.000 0.436 161 I N 0.403 121.021 120.570 0.080 0.000 2.394 161 I HA -0.265 3.906 4.170 0.001 0.000 0.251 161 I C 2.621 178.852 176.117 0.190 0.000 1.136 161 I CA 0.977 62.342 61.300 0.109 0.000 1.425 161 I CB -0.220 37.789 38.000 0.016 0.000 1.079 161 I HN 0.161 nan 8.210 nan 0.000 0.425 162 R N 0.487 121.013 120.500 0.042 0.000 2.062 162 R HA -0.154 4.186 4.340 0.001 0.000 0.229 162 R C 2.214 178.374 176.300 -0.235 0.000 1.128 162 R CA 1.696 57.726 56.100 -0.117 0.000 0.960 162 R CB -0.203 29.816 30.300 -0.468 0.000 0.855 162 R HN 0.290 nan 8.270 nan 0.000 0.432 163 Y N -0.191 120.146 120.300 0.061 0.000 2.436 163 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 163 Y C 1.997 177.891 175.900 -0.010 0.000 1.112 163 Y CA -0.007 58.100 58.100 0.011 0.000 1.220 163 Y CB -0.086 38.378 38.460 0.007 0.000 1.073 163 Y HN 0.086 nan 8.280 nan 0.000 0.552 164 L N 2.413 123.732 121.223 0.160 0.000 2.013 164 L HA -0.148 4.193 4.340 0.001 0.000 0.212 164 L C -0.697 176.200 176.870 0.045 0.000 1.073 164 L CA 2.064 56.957 54.840 0.088 0.000 0.753 164 L CB -1.665 40.465 42.059 0.119 0.000 0.890 164 L HN -0.011 nan 8.230 nan 0.000 0.432 165 P HA -0.183 nan 4.420 nan 0.000 0.218 165 P C 1.140 178.348 177.300 -0.154 0.000 1.148 165 P CA 1.356 64.491 63.100 0.058 0.000 0.822 165 P CB -0.142 31.678 31.700 0.201 0.000 0.784 166 Q N -0.501 119.218 119.800 -0.135 0.000 2.187 166 Q HA -0.001 4.339 4.340 0.001 0.000 0.199 166 Q C 2.361 178.294 176.000 -0.111 0.000 0.957 166 Q CA 0.651 56.343 55.803 -0.185 0.000 0.857 166 Q CB -1.055 27.654 28.738 -0.048 0.000 0.929 166 Q HN 0.332 nan 8.270 nan 0.000 0.453 167 L N 0.739 121.916 121.223 -0.077 0.000 2.044 167 L HA -0.142 4.198 4.340 0.001 0.000 0.205 167 L C 2.563 179.384 176.870 -0.081 0.000 1.075 167 L CA 1.623 56.392 54.840 -0.118 0.000 0.747 167 L CB -0.346 41.545 42.059 -0.280 0.000 0.903 167 L HN 0.377 nan 8.230 nan 0.000 0.435 168 C N -0.633 118.574 119.300 -0.154 0.000 2.409 168 C HA -0.079 4.381 4.460 0.001 0.000 0.284 168 C C 2.472 177.225 174.990 -0.397 0.000 1.354 168 C CA 0.209 59.045 59.018 -0.303 0.000 1.787 168 C CB -1.698 26.016 27.740 -0.043 0.000 1.900 168 C HN 0.467 nan 8.230 nan 0.000 0.520 169 R N 0.485 120.839 120.500 -0.245 0.000 2.357 169 R HA -0.031 4.309 4.340 0.001 0.000 0.202 169 R C 1.693 177.931 176.300 -0.103 0.000 1.047 169 R CA 1.131 57.130 56.100 -0.168 0.000 1.034 169 R CB -0.463 29.579 30.300 -0.430 0.000 0.875 169 R HN 0.950 nan 8.270 nan 0.000 0.473 170 Y N -1.656 118.628 120.300 -0.026 0.000 2.421 170 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 170 Y C 1.486 177.287 175.900 -0.165 0.000 1.136 170 Y CA 0.412 58.501 58.100 -0.019 0.000 1.255 170 Y CB -0.629 37.833 38.460 0.003 0.000 0.991 170 Y HN -0.032 nan 8.280 nan 0.000 0.552 171 L N 0.594 121.476 121.223 -0.568 0.000 2.362 171 L HA -0.130 4.210 4.340 0.001 0.000 0.219 171 L C 2.174 178.978 176.870 -0.111 0.000 1.134 171 L CA 1.187 55.617 54.840 -0.684 0.000 0.807 171 L CB -0.474 40.931 42.059 -1.091 0.000 0.927 171 L HN 0.353 nan 8.230 nan 0.000 0.447 172 E N -0.018 120.208 120.200 0.044 0.000 2.153 172 E HA -0.191 4.159 4.350 0.001 0.000 0.194 172 E C 1.839 178.581 176.600 0.236 0.000 0.988 172 E CA 0.785 57.294 56.400 0.182 0.000 0.811 172 E CB 0.061 29.855 29.700 0.158 0.000 0.746 172 E HN 0.352 nan 8.360 nan 0.000 0.466 173 L N -0.769 120.599 121.223 0.240 0.000 2.552 173 L HA -0.061 4.280 4.340 0.001 0.000 0.227 173 L C 1.502 178.566 176.870 0.322 0.000 1.146 173 L CA 0.889 55.890 54.840 0.268 0.000 0.858 173 L CB -1.017 41.202 42.059 0.266 0.000 0.969 173 L HN 0.281 nan 8.230 nan 0.000 0.451 174 W N -0.446 120.840 121.300 -0.023 0.000 2.494 174 W HA 0.027 4.688 4.660 0.001 0.000 0.286 174 W C 2.560 179.018 176.519 -0.102 0.000 1.218 174 W CA 0.472 57.722 57.345 -0.157 0.000 1.313 174 W CB -0.413 28.802 29.460 -0.408 0.000 1.105 174 W HN 0.236 nan 8.180 nan 0.000 0.561 175 H N -1.159 118.143 119.070 0.386 0.000 2.575 175 H HA 0.250 4.806 4.556 0.000 0.000 0.267 175 H C 1.703 177.329 175.328 0.496 0.000 0.966 175 H CA 0.900 57.162 56.048 0.357 0.000 1.165 175 H CB 0.074 29.952 29.762 0.193 0.000 1.433 175 H HN 0.126 nan 8.280 nan 0.000 0.544 176 G N 1.573 110.668 108.800 0.492 0.000 2.249 176 G HA2 -0.253 3.708 3.960 0.001 0.000 0.273 176 G HA3 -0.253 3.708 3.960 0.001 0.000 0.273 176 G C -0.288 174.798 174.900 0.309 0.000 1.036 176 G CA 0.617 45.906 45.100 0.315 0.000 0.824 176 G HN 0.317 nan 8.290 nan 0.000 0.504 177 L N -0.691 120.713 121.223 0.301 0.000 2.505 177 L HA 0.671 5.011 4.340 0.001 0.000 0.259 177 L C -0.203 176.814 176.870 0.245 0.000 0.952 177 L CA -0.937 54.057 54.840 0.256 0.000 0.840 177 L CB 1.864 44.078 42.059 0.259 0.000 1.358 177 L HN 0.202 nan 8.230 nan 0.000 0.409 178 D N 2.554 123.093 120.400 0.230 0.000 2.449 178 D HA -0.014 4.626 4.640 0.001 0.000 0.236 178 D C 0.861 177.400 176.300 0.399 0.000 1.149 178 D CA 0.591 54.756 54.000 0.274 0.000 0.878 178 D CB 0.634 41.579 40.800 0.241 0.000 1.198 178 D HN 0.548 nan 8.370 nan 0.000 0.446 179 W N 3.757 125.154 121.300 0.162 0.000 2.421 179 W HA -0.060 4.600 4.660 0.000 0.000 0.270 179 W C 0.715 177.341 176.519 0.179 0.000 1.233 179 W CA 0.570 58.054 57.345 0.232 0.000 1.226 179 W CB -0.885 28.610 29.460 0.058 0.000 1.121 179 W HN 0.396 nan 8.180 nan 0.000 0.579 180 K N 0.438 120.959 120.400 0.201 0.000 2.418 180 K HA 0.127 4.447 4.320 0.001 0.000 0.195 180 K C 1.812 178.455 176.600 0.071 0.000 1.035 180 K CA 0.605 56.880 56.287 -0.019 0.000 1.003 180 K CB 0.066 32.450 32.500 -0.193 0.000 0.793 180 K HN 0.242 nan 8.250 nan 0.000 0.494 181 L N 0.200 121.501 121.223 0.130 0.000 2.642 181 L HA 0.169 4.510 4.340 0.001 0.000 0.233 181 L C 0.351 177.244 176.870 0.039 0.000 1.077 181 L CA -0.351 54.541 54.840 0.086 0.000 0.879 181 L CB 0.223 42.361 42.059 0.132 0.000 1.151 181 L HN 0.072 nan 8.230 nan 0.000 0.495 182 L N 1.582 122.868 121.223 0.106 0.000 2.367 182 L HA 0.203 4.543 4.340 0.001 0.000 0.275 182 L C 0.733 177.601 176.870 -0.003 0.000 1.129 182 L CA -0.161 54.698 54.840 0.031 0.000 0.839 182 L CB 1.092 43.188 42.059 0.062 0.000 1.133 182 L HN 0.109 nan 8.230 nan 0.000 0.453 183 S N 3.929 119.562 115.700 -0.112 0.000 2.531 183 S HA 0.399 4.870 4.470 0.001 0.000 0.279 183 S C 1.287 175.810 174.600 -0.127 0.000 1.305 183 S CA -0.227 57.903 58.200 -0.117 0.000 1.058 183 S CB 1.125 64.216 63.200 -0.182 0.000 0.899 183 S HN 0.950 nan 8.310 nan 0.000 0.493 184 A N 3.978 126.781 122.820 -0.028 0.000 1.908 184 A HA -0.014 4.306 4.320 0.001 0.000 0.218 184 A C 2.402 179.776 177.584 -0.349 0.000 1.181 184 A CA 2.059 54.118 52.037 0.036 0.000 0.627 184 A CB -1.665 17.533 19.000 0.330 0.000 0.818 184 A HN 1.215 nan 8.150 nan 0.000 0.445 185 K N -0.336 119.584 120.400 -0.800 0.000 2.209 185 K HA -0.144 4.176 4.320 0.001 0.000 0.204 185 K C 1.297 177.561 176.600 -0.560 0.000 1.048 185 K CA 1.809 57.330 56.287 -1.278 0.000 0.940 185 K CB -0.639 31.207 32.500 -1.090 0.000 0.729 185 K HN 0.661 nan 8.250 nan 0.000 0.451 186 D N -1.073 119.127 120.400 -0.334 0.000 2.369 186 D HA 0.030 4.670 4.640 0.001 0.000 0.211 186 D C 1.198 177.516 176.300 0.031 0.000 1.077 186 D CA 0.519 54.447 54.000 -0.120 0.000 0.842 186 D CB 0.675 41.393 40.800 -0.136 0.000 0.947 186 D HN 0.367 nan 8.370 nan 0.000 0.509 187 T N 0.188 114.613 114.554 -0.215 0.000 2.639 187 T HA -0.109 4.242 4.350 0.001 0.000 0.261 187 T C 0.581 175.133 174.700 -0.246 0.000 1.053 187 T CA 0.890 62.728 62.100 -0.436 0.000 1.158 187 T CB -0.260 68.123 68.868 -0.807 0.000 0.863 187 T HN 0.098 nan 8.240 nan 0.000 0.413 188 Y N 2.471 122.683 120.300 -0.146 0.000 2.393 188 Y HA 0.448 4.999 4.550 0.001 0.000 0.338 188 Y C -0.265 175.671 175.900 0.059 0.000 1.029 188 Y CA -1.296 56.706 58.100 -0.163 0.000 1.239 188 Y CB 0.030 38.415 38.460 -0.124 0.000 1.170 188 Y HN 0.249 nan 8.280 nan 0.000 0.515 189 F N -0.129 119.879 119.950 0.097 0.000 2.693 189 F HA 0.846 5.374 4.527 0.001 0.000 0.309 189 F C -0.538 175.306 175.800 0.074 0.000 1.129 189 F CA -1.824 56.236 58.000 0.101 0.000 0.948 189 F CB 0.856 39.938 39.000 0.137 0.000 1.315 189 F HN 0.507 nan 8.300 nan 0.000 0.447 190 G N 0.580 109.571 108.800 0.319 0.000 2.389 190 G HA2 0.497 4.457 3.960 0.001 0.000 0.328 190 G HA3 0.497 4.457 3.960 0.001 0.000 0.328 190 G C -1.634 173.406 174.900 0.234 0.000 1.133 190 G CA -0.588 44.636 45.100 0.207 0.000 0.891 190 G HN 0.813 nan 8.290 nan 0.000 0.485 191 H N 0.570 119.785 119.070 0.242 0.000 2.467 191 H HA 0.223 4.779 4.556 0.000 0.000 0.331 191 H C 0.117 175.514 175.328 0.116 0.000 1.120 191 H CA 0.014 56.162 56.048 0.167 0.000 1.270 191 H CB 1.869 31.652 29.762 0.035 0.000 1.466 191 H HN 0.449 nan 8.280 nan 0.000 0.504 192 Q N 2.188 122.143 119.800 0.257 0.000 3.026 192 Q HA 0.347 4.687 4.340 0.001 0.000 0.258 192 Q C 0.497 176.551 176.000 0.091 0.000 1.388 192 Q CA -0.193 55.699 55.803 0.148 0.000 1.000 192 Q CB 0.300 29.113 28.738 0.125 0.000 1.634 192 Q HN 0.935 nan 8.270 nan 0.000 0.571 193 G N 1.007 109.862 108.800 0.092 0.000 2.592 193 G HA2 -0.200 3.760 3.960 0.001 0.000 0.684 193 G HA3 -0.200 3.760 3.960 0.001 0.000 0.684 193 G C -0.766 174.155 174.900 0.036 0.000 1.291 193 G CA -1.158 43.976 45.100 0.056 0.000 0.891 193 G HN 0.502 nan 8.290 nan 0.000 0.544 194 R N 0.141 120.679 120.500 0.062 0.000 2.827 194 R HA 0.250 4.591 4.340 0.001 0.000 0.269 194 R C 0.456 176.701 176.300 -0.092 0.000 1.048 194 R CA -0.158 55.987 56.100 0.075 0.000 1.173 194 R CB 0.177 30.654 30.300 0.295 0.000 1.070 194 R HN 0.580 nan 8.270 nan 0.000 0.498 195 N N -0.308 118.306 118.700 -0.144 0.000 2.466 195 N HA 0.405 5.145 4.740 0.001 0.000 0.294 195 N C -1.211 174.062 175.510 -0.395 0.000 1.129 195 N CA -0.380 52.510 53.050 -0.266 0.000 0.931 195 N CB 2.063 40.391 38.487 -0.265 0.000 1.193 195 N HN 0.554 nan 8.380 nan 0.000 0.500 196 A N 1.529 124.076 122.820 -0.455 0.000 2.375 196 A HA 0.354 4.674 4.320 0.001 0.000 0.291 196 A C -0.920 176.674 177.584 0.016 0.000 1.160 196 A CA -0.671 51.044 52.037 -0.537 0.000 0.747 196 A CB 0.212 18.485 19.000 -1.212 0.000 1.170 196 A HN 0.590 nan 8.150 nan 0.000 0.458 197 F N 3.392 123.357 119.950 0.026 0.000 2.557 197 F HA 0.383 4.911 4.527 0.001 0.000 0.384 197 F C 0.939 176.657 175.800 -0.137 0.000 1.057 197 F CA 0.199 58.087 58.000 -0.188 0.000 1.169 197 F CB 0.475 39.389 39.000 -0.142 0.000 1.070 197 F HN 0.742 nan 8.300 nan 0.000 0.554 198 A N 7.607 130.032 122.820 -0.658 0.000 2.492 198 A HA 0.287 4.607 4.320 0.001 0.000 0.254 198 A C -0.067 177.247 177.584 -0.450 0.000 1.091 198 A CA -0.432 51.276 52.037 -0.549 0.000 0.768 198 A CB -0.142 18.153 19.000 -1.175 0.000 1.028 198 A HN 0.876 nan 8.150 nan 0.000 0.498 199 L N 2.524 123.661 121.223 -0.144 0.000 2.719 199 L HA 0.385 4.725 4.340 0.001 0.000 0.236 199 L C 0.952 177.755 176.870 -0.111 0.000 1.285 199 L CA 0.692 55.483 54.840 -0.080 0.000 1.222 199 L CB -1.020 41.044 42.059 0.008 0.000 1.493 199 L HN 1.065 nan 8.230 nan 0.000 0.415 200 N N -0.617 117.980 118.700 -0.172 0.000 5.405 200 N HA -0.155 4.585 4.740 0.001 0.000 0.305 200 N C -0.046 175.408 175.510 -0.093 0.000 0.723 200 N CA -0.197 52.791 53.050 -0.105 0.000 0.687 200 N CB -2.034 nan 38.487 nan 0.000 1.835 200 N HN 0.332 nan 8.380 nan 0.000 0.709 201 Y N 0.247 120.463 120.300 -0.142 0.000 2.421 201 Y HA -0.147 4.404 4.550 0.001 0.000 0.292 201 Y C 2.397 178.271 175.900 -0.043 0.000 1.136 201 Y CA 1.799 59.829 58.100 -0.116 0.000 1.255 201 Y CB 0.470 38.832 38.460 -0.164 0.000 0.991 201 Y HN 0.862 nan 8.280 nan 0.000 0.552 202 D N -1.543 118.926 120.400 0.116 0.000 2.178 202 D HA -0.141 4.499 4.640 0.001 0.000 0.202 202 D C 1.822 178.158 176.300 0.060 0.000 0.974 202 D CA 1.303 55.352 54.000 0.082 0.000 0.841 202 D CB -0.550 40.278 40.800 0.047 0.000 0.953 202 D HN 0.144 nan 8.370 nan 0.000 0.478 203 S N -0.165 115.555 115.700 0.034 0.000 2.423 203 S HA -0.032 4.438 4.470 0.001 0.000 0.231 203 S C 2.191 176.817 174.600 0.043 0.000 1.014 203 S CA 0.435 58.645 58.200 0.017 0.000 0.965 203 S CB 0.025 63.217 63.200 -0.013 0.000 0.785 203 S HN 0.192 nan 8.310 nan 0.000 0.495 204 V N 1.038 121.000 119.914 0.081 0.000 2.346 204 V HA -0.071 4.050 4.120 0.001 0.000 0.244 204 V C 2.276 178.461 176.094 0.151 0.000 1.037 204 V CA 1.134 63.510 62.300 0.125 0.000 1.029 204 V CB -0.606 31.337 31.823 0.200 0.000 0.663 204 V HN 0.321 nan 8.190 nan 0.000 0.454 205 V N -0.109 119.897 119.914 0.154 0.000 2.332 205 V HA -0.341 3.779 4.120 0.001 0.000 0.248 205 V C 2.467 178.617 176.094 0.093 0.000 1.055 205 V CA 2.144 64.526 62.300 0.138 0.000 1.038 205 V CB -0.761 31.133 31.823 0.118 0.000 0.651 205 V HN 0.590 nan 8.190 nan 0.000 0.450 206 Q N -0.365 119.470 119.800 0.058 0.000 2.020 206 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 206 Q C 2.479 178.478 176.000 -0.001 0.000 0.982 206 Q CA 2.017 57.828 55.803 0.014 0.000 0.838 206 Q CB -0.340 28.399 28.738 0.003 0.000 0.899 206 Q HN 0.543 nan 8.270 nan 0.000 0.423 207 R N 0.776 121.291 120.500 0.025 0.000 2.096 207 R HA -0.178 4.162 4.340 0.001 0.000 0.240 207 R C 2.109 178.434 176.300 0.041 0.000 1.139 207 R CA 1.592 57.707 56.100 0.025 0.000 0.952 207 R CB -0.249 30.079 30.300 0.047 0.000 0.854 207 R HN 0.257 nan 8.270 nan 0.000 0.436 208 I N 0.486 121.118 120.570 0.103 0.000 2.252 208 I HA -0.180 3.990 4.170 0.001 0.000 0.245 208 I C 2.579 178.748 176.117 0.087 0.000 1.102 208 I CA 1.129 62.526 61.300 0.161 0.000 1.385 208 I CB -0.464 37.694 38.000 0.265 0.000 1.064 208 I HN 0.301 nan 8.210 nan 0.000 0.414 209 A N 0.275 123.102 122.820 0.011 0.000 1.978 209 A HA -0.218 4.102 4.320 0.001 0.000 0.220 209 A C 2.096 179.305 177.584 -0.625 0.000 1.170 209 A CA 1.447 53.362 52.037 -0.204 0.000 0.636 209 A CB -0.499 18.453 19.000 -0.079 0.000 0.810 209 A HN 0.541 nan 8.150 nan 0.000 0.448 210 Q N -0.080 119.507 119.800 -0.355 0.000 2.320 210 Q HA 0.046 4.386 4.340 0.001 0.000 0.201 210 Q C 1.403 177.211 176.000 -0.319 0.000 0.910 210 Q CA 0.572 56.159 55.803 -0.360 0.000 0.946 210 Q CB 0.098 28.721 28.738 -0.191 0.000 1.062 210 Q HN 0.773 nan 8.270 nan 0.000 0.503 211 S N -0.137 115.399 115.700 -0.273 0.000 2.575 211 S HA 0.114 4.584 4.470 0.001 0.000 0.215 211 S C 0.196 174.761 174.600 -0.058 0.000 0.966 211 S CA -0.512 57.646 58.200 -0.071 0.000 0.911 211 S CB -0.229 63.025 63.200 0.090 0.000 0.780 211 S HN 0.337 nan 8.310 nan 0.000 0.514 212 F N -0.725 119.037 119.950 -0.314 0.000 2.629 212 F HA 0.815 5.342 4.527 0.001 0.000 0.316 212 F C -3.136 172.184 175.800 -0.801 0.000 1.081 212 F CA -3.057 54.480 58.000 -0.773 0.000 0.954 212 F CB 0.056 38.676 39.000 -0.634 0.000 1.337 212 F HN -0.284 nan 8.300 nan 0.000 0.474 213 P HA 0.035 nan 4.420 nan 0.000 0.264 213 P C -0.210 176.909 177.300 -0.302 0.000 1.193 213 P CA 0.297 63.011 63.100 -0.644 0.000 0.763 213 P CB 1.258 32.488 31.700 -0.783 0.000 0.810 214 Q N 2.944 122.624 119.800 -0.200 0.000 2.077 214 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 214 Q C 1.671 177.725 176.000 0.090 0.000 0.989 214 Q CA 2.348 58.108 55.803 -0.071 0.000 0.853 214 Q CB -0.522 28.171 28.738 -0.075 0.000 0.907 214 Q HN 0.667 nan 8.270 nan 0.000 0.418 215 N N -0.605 118.162 118.700 0.111 0.000 2.588 215 N HA -0.194 4.547 4.740 0.001 0.000 0.190 215 N C 0.724 176.442 175.510 0.346 0.000 1.094 215 N CA 0.894 54.062 53.050 0.196 0.000 0.921 215 N CB -0.381 38.214 38.487 0.179 0.000 0.959 215 N HN 0.272 nan 8.380 nan 0.000 0.448 216 W N 0.233 121.595 121.300 0.103 0.000 2.436 216 W HA 0.288 4.948 4.660 0.001 0.000 0.284 216 W C 0.474 177.035 176.519 0.069 0.000 1.225 216 W CA -0.387 57.008 57.345 0.082 0.000 1.271 216 W CB -0.769 28.754 29.460 0.105 0.000 1.114 216 W HN 0.097 nan 8.180 nan 0.000 0.559 217 L N 1.698 123.141 121.223 0.367 0.000 2.367 217 L HA 0.186 4.526 4.340 0.001 0.000 0.275 217 L C -0.139 176.803 176.870 0.120 0.000 1.129 217 L CA 0.146 55.124 54.840 0.230 0.000 0.839 217 L CB 0.696 42.898 42.059 0.237 0.000 1.133 217 L HN -0.399 nan 8.230 nan 0.000 0.453 218 K N 6.400 126.833 120.400 0.055 0.000 2.626 218 K HA 0.489 4.809 4.320 0.001 0.000 0.223 218 K C -0.350 176.255 176.600 0.007 0.000 0.992 218 K CA -0.490 55.812 56.287 0.024 0.000 1.024 218 K CB 0.519 33.001 32.500 -0.029 0.000 1.225 218 K HN 0.625 nan 8.250 nan 0.000 0.498 219 L N 0.661 121.900 121.223 0.026 0.000 2.466 219 L HA 0.287 4.627 4.340 0.001 0.000 0.257 219 L C 0.836 177.711 176.870 0.009 0.000 1.189 219 L CA -0.175 54.673 54.840 0.014 0.000 0.813 219 L CB 0.741 42.816 42.059 0.028 0.000 1.118 219 L HN 0.806 nan 8.230 nan 0.000 0.471 220 S N -0.651 115.047 115.700 -0.003 0.000 3.641 220 S HA -0.207 4.263 4.470 0.001 0.000 0.346 220 S C -0.161 174.440 174.600 0.002 0.000 1.074 220 S CA 0.431 58.635 58.200 0.006 0.000 1.026 220 S CB -1.211 62.007 63.200 0.030 0.000 0.908 220 S HN 0.683 nan 8.310 nan 0.000 0.479 221 c N 2.363 120.944 118.600 -0.031 0.000 2.357 221 c HA 0.389 4.960 4.570 0.001 0.000 0.300 221 c C 0.468 174.518 174.090 -0.067 0.000 1.074 221 c CA -0.659 55.654 56.329 -0.026 0.000 1.566 221 c CB -0.465 42.017 42.510 -0.048 0.000 1.791 221 c HN 0.614 nan 8.230 nan 0.000 0.415 222 E N 3.819 123.993 120.200 -0.043 0.000 2.003 222 E HA 0.237 4.587 4.350 0.001 0.000 0.279 222 E C -0.302 176.279 176.600 -0.031 0.000 1.132 222 E CA -0.141 56.224 56.400 -0.057 0.000 0.888 222 E CB 0.714 30.429 29.700 0.026 0.000 1.056 222 E HN 0.584 nan 8.360 nan 0.000 0.399 223 V N 6.298 126.176 119.914 -0.061 0.000 2.540 223 V HA -0.090 4.030 4.120 0.001 0.000 0.297 223 V C 1.256 177.319 176.094 -0.053 0.000 1.024 223 V CA 0.792 63.055 62.300 -0.061 0.000 1.105 223 V CB 0.687 32.453 31.823 -0.096 0.000 0.938 223 V HN 0.738 nan 8.190 nan 0.000 0.482 224 K N 2.592 122.963 120.400 -0.049 0.000 2.391 224 K HA 0.275 4.595 4.320 0.001 0.000 0.197 224 K C 0.363 176.906 176.600 -0.096 0.000 1.087 224 K CA 0.244 56.501 56.287 -0.049 0.000 1.012 224 K CB 0.734 33.223 32.500 -0.018 0.000 0.925 224 K HN 0.651 nan 8.250 nan 0.000 0.547 225 S N 0.421 116.044 115.700 -0.127 0.000 2.537 225 S HA 0.577 5.047 4.470 0.001 0.000 0.271 225 S C -0.975 173.502 174.600 -0.206 0.000 1.148 225 S CA -0.960 57.136 58.200 -0.174 0.000 0.868 225 S CB 1.302 64.444 63.200 -0.096 0.000 1.115 225 S HN 0.178 nan 8.310 nan 0.000 0.461 226 I N 1.984 122.379 120.570 -0.292 0.000 2.512 226 I HA 0.470 4.640 4.170 0.001 0.000 0.287 226 I C -0.870 175.180 176.117 -0.113 0.000 1.069 226 I CA -0.308 60.853 61.300 -0.231 0.000 1.056 226 I CB 2.445 40.227 38.000 -0.364 0.000 1.229 226 I HN 0.739 nan 8.210 nan 0.000 0.429 227 T N 5.214 119.738 114.554 -0.051 0.000 2.876 227 T HA 0.467 4.817 4.350 0.001 0.000 0.289 227 T C -0.340 174.359 174.700 -0.002 0.000 1.014 227 T CA -0.843 61.252 62.100 -0.009 0.000 0.986 227 T CB 1.643 70.503 68.868 -0.013 0.000 1.021 227 T HN 0.433 nan 8.240 nan 0.000 0.458 228 R N 2.435 122.945 120.500 0.016 0.000 2.230 228 R HA 0.315 4.655 4.340 0.001 0.000 0.337 228 R C 0.012 176.308 176.300 -0.007 0.000 1.063 228 R CA -0.531 55.570 56.100 0.002 0.000 0.935 228 R CB 0.804 31.113 30.300 0.016 0.000 1.121 228 R HN 0.625 nan 8.270 nan 0.000 0.486 229 E N 4.141 124.330 120.200 -0.019 0.000 2.408 229 E HA -0.012 4.338 4.350 0.001 0.000 0.259 229 E C -1.223 175.365 176.600 -0.020 0.000 1.110 229 E CA -1.518 54.870 56.400 -0.019 0.000 0.929 229 E CB 0.607 30.292 29.700 -0.025 0.000 0.971 229 E HN 0.332 nan 8.360 nan 0.000 0.438 230 P HA -0.153 nan 4.420 nan 0.000 0.220 230 P C 0.726 178.013 177.300 -0.021 0.000 1.148 230 P CA 1.174 64.264 63.100 -0.015 0.000 0.803 230 P CB 0.125 31.819 31.700 -0.011 0.000 0.782 231 S N -0.585 115.100 115.700 -0.026 0.000 2.851 231 S HA 0.127 4.598 4.470 0.001 0.000 0.227 231 S C 0.807 175.381 174.600 -0.043 0.000 0.958 231 S CA -0.240 57.942 58.200 -0.030 0.000 0.990 231 S CB -1.026 62.157 63.200 -0.029 0.000 0.790 231 S HN 0.145 nan 8.310 nan 0.000 0.509 232 K N -0.393 119.979 120.400 -0.047 0.000 3.426 232 K HA -0.150 4.171 4.320 0.001 0.000 0.315 232 K C -0.704 175.839 176.600 -0.094 0.000 1.293 232 K CA 1.002 57.248 56.287 -0.069 0.000 0.955 232 K CB -1.622 30.833 32.500 -0.076 0.000 1.238 232 K HN 0.547 nan 8.250 nan 0.000 0.441 233 N N 0.731 119.387 118.700 -0.074 0.000 2.508 233 N HA 0.307 5.047 4.740 0.001 0.000 0.285 233 N C -0.335 175.135 175.510 -0.067 0.000 1.144 233 N CA -0.341 52.661 53.050 -0.080 0.000 0.978 233 N CB 1.606 40.058 38.487 -0.058 0.000 1.180 233 N HN -0.160 nan 8.380 nan 0.000 0.484 234 V N 1.294 121.165 119.914 -0.072 0.000 2.398 234 V HA 0.309 4.429 4.120 0.001 0.000 0.286 234 V C 0.297 176.368 176.094 -0.038 0.000 1.026 234 V CA -0.510 61.757 62.300 -0.054 0.000 0.868 234 V CB 1.493 33.278 31.823 -0.064 0.000 0.982 234 V HN 0.582 nan 8.190 nan 0.000 0.443 235 T N 4.580 119.116 114.554 -0.029 0.000 2.829 235 T HA 0.647 4.998 4.350 0.001 0.000 0.282 235 T C -0.410 174.279 174.700 -0.018 0.000 0.990 235 T CA -0.333 61.757 62.100 -0.016 0.000 1.028 235 T CB 1.569 70.426 68.868 -0.019 0.000 0.951 235 T HN 0.393 nan 8.240 nan 0.000 0.460 236 V N 4.682 124.608 119.914 0.019 0.000 2.577 236 V HA 0.501 4.621 4.120 0.001 0.000 0.303 236 V C -0.697 175.453 176.094 0.094 0.000 1.042 236 V CA -1.087 61.222 62.300 0.015 0.000 0.872 236 V CB 1.927 33.740 31.823 -0.016 0.000 0.998 236 V HN 0.806 nan 8.190 nan 0.000 0.423 237 N N 2.292 121.015 118.700 0.038 0.000 2.314 237 N HA 0.544 5.285 4.740 0.001 0.000 0.294 237 N C -0.869 174.669 175.510 0.047 0.000 1.029 237 N CA -0.322 52.764 53.050 0.061 0.000 0.845 237 N CB 2.104 40.597 38.487 0.009 0.000 1.321 237 N HN 0.559 nan 8.380 nan 0.000 0.481 238 c N 0.596 119.252 118.600 0.093 0.000 2.335 238 c HA 0.204 4.774 4.570 0.001 0.000 0.363 238 c C 2.315 176.429 174.090 0.040 0.000 1.198 238 c CA -0.366 55.997 56.329 0.057 0.000 2.279 238 c CB 1.287 43.849 42.510 0.087 0.000 2.334 238 c HN 0.779 nan 8.230 nan 0.000 0.559 239 E N 1.593 121.812 120.200 0.031 0.000 2.097 239 E HA -0.202 4.149 4.350 0.001 0.000 0.196 239 E C 1.677 178.295 176.600 0.030 0.000 1.000 239 E CA 1.968 58.386 56.400 0.030 0.000 0.804 239 E CB -0.170 29.555 29.700 0.041 0.000 0.740 239 E HN 0.804 nan 8.360 nan 0.000 0.454 240 D N -1.580 118.842 120.400 0.037 0.000 2.407 240 D HA -0.089 4.552 4.640 0.001 0.000 0.234 240 D C 1.272 177.585 176.300 0.022 0.000 1.029 240 D CA 1.031 55.050 54.000 0.032 0.000 0.937 240 D CB -0.098 40.727 40.800 0.041 0.000 0.882 240 D HN 0.377 nan 8.370 nan 0.000 0.531 241 G N 0.530 109.341 108.800 0.018 0.000 2.299 241 G HA2 -0.317 3.644 3.960 0.001 0.000 0.237 241 G HA3 -0.317 3.644 3.960 0.001 0.000 0.237 241 G C 0.612 175.500 174.900 -0.020 0.000 1.027 241 G CA 0.451 45.550 45.100 -0.002 0.000 0.619 241 G HN 0.747 nan 8.290 nan 0.000 0.513 242 T N -0.411 114.137 114.554 -0.009 0.000 2.946 242 T HA 0.495 4.846 4.350 0.001 0.000 0.311 242 T C 0.149 174.776 174.700 -0.121 0.000 1.063 242 T CA 0.286 62.331 62.100 -0.091 0.000 1.139 242 T CB 2.299 71.158 68.868 -0.015 0.000 0.994 242 T HN 1.035 nan 8.240 nan 0.000 0.547 243 V N 3.322 123.025 119.914 -0.351 0.000 2.735 243 V HA 0.651 4.771 4.120 0.001 0.000 0.310 243 V C -1.138 174.655 176.094 -0.502 0.000 1.061 243 V CA -0.959 61.196 62.300 -0.241 0.000 0.913 243 V CB 1.513 33.251 31.823 -0.142 0.000 1.005 243 V HN 0.960 nan 8.190 nan 0.000 0.428 244 Y N 2.348 122.618 120.300 -0.049 0.000 2.644 244 Y HA 0.693 5.243 4.550 0.001 0.000 0.338 244 Y C -0.011 175.853 175.900 -0.060 0.000 1.119 244 Y CA -1.187 56.880 58.100 -0.055 0.000 1.060 244 Y CB 2.072 40.494 38.460 -0.064 0.000 1.294 244 Y HN 0.729 nan 8.280 nan 0.000 0.472 245 N N 0.716 119.480 118.700 0.107 0.000 2.405 245 N HA 0.813 5.554 4.740 0.001 0.000 0.274 245 N C -1.833 173.678 175.510 0.001 0.000 1.170 245 N CA -0.537 52.529 53.050 0.026 0.000 0.848 245 N CB 2.340 40.824 38.487 -0.005 0.000 1.629 245 N HN 0.937 nan 8.380 nan 0.000 0.481 246 A N 0.683 123.485 122.820 -0.030 0.000 2.581 246 A HA 0.509 4.830 4.320 0.001 0.000 0.290 246 A C -0.461 177.079 177.584 -0.074 0.000 1.119 246 A CA -0.504 51.506 52.037 -0.045 0.000 0.670 246 A CB 0.842 19.810 19.000 -0.052 0.000 1.280 246 A HN 0.552 nan 8.150 nan 0.000 0.425 247 D N -0.742 119.619 120.400 -0.064 0.000 2.149 247 D HA 0.103 4.743 4.640 0.001 0.000 0.201 247 D C -0.344 175.714 176.300 -0.404 0.000 0.972 247 D CA 2.256 56.148 54.000 -0.180 0.000 0.835 247 D CB -0.100 40.686 40.800 -0.023 0.000 0.966 247 D HN 0.453 nan 8.370 nan 0.000 0.476 248 Y N -1.536 118.721 120.300 -0.071 0.000 2.581 248 Y HA 0.511 5.061 4.550 0.001 0.000 0.345 248 Y C -0.506 175.334 175.900 -0.101 0.000 1.036 248 Y CA -1.180 56.874 58.100 -0.077 0.000 1.042 248 Y CB 2.309 40.724 38.460 -0.075 0.000 1.289 248 Y HN -0.367 nan 8.280 nan 0.000 0.471 249 V N 3.947 123.895 119.914 0.057 0.000 2.760 249 V HA 0.612 4.732 4.120 0.001 0.000 0.309 249 V C -1.426 174.620 176.094 -0.080 0.000 1.077 249 V CA -0.745 61.530 62.300 -0.042 0.000 0.910 249 V CB 1.637 33.415 31.823 -0.076 0.000 1.008 249 V HN 0.675 nan 8.190 nan 0.000 0.424 250 I N 7.602 128.111 120.570 -0.102 0.000 2.390 250 I HA 0.455 4.625 4.170 0.001 0.000 0.283 250 I C -0.387 175.659 176.117 -0.117 0.000 1.016 250 I CA -0.341 60.889 61.300 -0.117 0.000 1.151 250 I CB 1.571 39.519 38.000 -0.087 0.000 1.293 250 I HN 0.441 nan 8.210 nan 0.000 0.458 251 I N 5.794 126.256 120.570 -0.181 0.000 2.337 251 I HA 0.126 4.296 4.170 0.001 0.000 0.291 251 I C 1.182 177.352 176.117 0.088 0.000 1.046 251 I CA 0.101 61.358 61.300 -0.072 0.000 1.324 251 I CB 1.218 39.134 38.000 -0.141 0.000 1.409 251 I HN 0.628 nan 8.210 nan 0.000 0.494 252 T N 2.480 117.101 114.554 0.112 0.000 3.132 252 T HA 0.170 4.520 4.350 0.001 0.000 0.274 252 T C 0.376 175.205 174.700 0.214 0.000 1.011 252 T CA -0.371 61.833 62.100 0.172 0.000 0.899 252 T CB -0.345 68.582 68.868 0.099 0.000 1.089 252 T HN 0.353 nan 8.240 nan 0.000 0.543 253 V N 0.797 120.834 119.914 0.206 0.000 3.032 253 V HA 0.402 4.522 4.120 0.001 0.000 0.307 253 V C -2.190 174.004 176.094 0.167 0.000 1.097 253 V CA -1.883 60.520 62.300 0.172 0.000 1.191 253 V CB -0.228 31.695 31.823 0.167 0.000 0.964 253 V HN 0.183 nan 8.190 nan 0.000 0.494 254 P HA -0.004 nan 4.420 nan 0.000 0.268 254 P C 0.487 177.688 177.300 -0.166 0.000 1.208 254 P CA 0.133 63.200 63.100 -0.055 0.000 0.777 254 P CB 0.658 32.377 31.700 0.031 0.000 0.875 255 Q N 1.972 121.473 119.800 -0.499 0.000 2.152 255 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 255 Q C 1.973 178.108 176.000 0.227 0.000 0.985 255 Q CA 2.572 58.240 55.803 -0.226 0.000 0.863 255 Q CB -0.254 28.357 28.738 -0.212 0.000 0.904 255 Q HN 0.618 nan 8.270 nan 0.000 0.422 256 S N -0.983 114.832 115.700 0.192 0.000 2.382 256 S HA -0.119 4.351 4.470 0.001 0.000 0.228 256 S C 1.934 176.528 174.600 -0.010 0.000 1.027 256 S CA 1.357 59.561 58.200 0.007 0.000 0.991 256 S CB -0.612 62.614 63.200 0.043 0.000 0.823 256 S HN 0.246 nan 8.310 nan 0.000 0.469 257 V N 1.636 121.589 119.914 0.064 0.000 2.323 257 V HA -0.034 4.086 4.120 0.001 0.000 0.244 257 V C 2.476 178.627 176.094 0.096 0.000 1.041 257 V CA 1.541 63.892 62.300 0.085 0.000 1.025 257 V CB -0.858 31.047 31.823 0.137 0.000 0.656 257 V HN 0.432 nan 8.190 nan 0.000 0.451 258 L N 1.008 122.330 121.223 0.164 0.000 2.079 258 L HA -0.191 4.149 4.340 0.001 0.000 0.210 258 L C 2.250 179.106 176.870 -0.024 0.000 1.081 258 L CA 1.890 56.864 54.840 0.224 0.000 0.752 258 L CB -1.052 41.243 42.059 0.392 0.000 0.896 258 L HN 0.345 nan 8.230 nan 0.000 0.433 259 N N -0.163 118.481 118.700 -0.093 0.000 2.272 259 N HA -0.199 4.542 4.740 0.001 0.000 0.185 259 N C 1.814 177.097 175.510 -0.377 0.000 1.014 259 N CA 1.391 54.122 53.050 -0.533 0.000 0.870 259 N CB -0.140 38.200 38.487 -0.246 0.000 0.975 259 N HN 0.466 nan 8.380 nan 0.000 0.433 260 L N 0.139 121.260 121.223 -0.169 0.000 2.131 260 L HA -0.100 4.240 4.340 0.001 0.000 0.210 260 L C 2.173 178.996 176.870 -0.078 0.000 1.092 260 L CA 0.638 55.417 54.840 -0.102 0.000 0.759 260 L CB -0.401 41.639 42.059 -0.030 0.000 0.903 260 L HN 0.056 nan 8.230 nan 0.000 0.435 261 S N -0.143 115.528 115.700 -0.047 0.000 2.440 261 S HA -0.139 4.332 4.470 0.001 0.000 0.238 261 S C 1.902 176.481 174.600 -0.035 0.000 1.010 261 S CA 1.441 59.671 58.200 0.049 0.000 0.972 261 S CB -0.269 63.073 63.200 0.237 0.000 0.774 261 S HN 0.492 nan 8.310 nan 0.000 0.501 262 V N -0.969 118.844 119.914 -0.168 0.000 3.129 262 V HA 0.115 4.235 4.120 0.001 0.000 0.259 262 V C 0.575 176.617 176.094 -0.086 0.000 1.116 262 V CA 0.291 62.502 62.300 -0.148 0.000 1.127 262 V CB -0.558 31.120 31.823 -0.241 0.000 0.742 262 V HN 0.338 nan 8.190 nan 0.000 0.474 263 Q N 2.027 121.778 119.800 -0.082 0.000 2.260 263 Q HA 0.443 4.783 4.340 0.001 0.000 0.238 263 Q C -2.358 173.627 176.000 -0.025 0.000 0.948 263 Q CA -1.947 53.825 55.803 -0.052 0.000 0.895 263 Q CB 0.905 29.608 28.738 -0.058 0.000 1.218 263 Q HN 0.341 nan 8.270 nan 0.000 0.470 264 P HA 0.068 nan 4.420 nan 0.000 0.278 264 P C -1.202 176.095 177.300 -0.006 0.000 1.258 264 P CA -0.185 62.911 63.100 -0.007 0.000 0.811 264 P CB 0.729 32.425 31.700 -0.006 0.000 1.063 265 E N -0.365 119.834 120.200 -0.001 0.000 7.230 265 E HA -0.122 4.229 4.350 0.001 0.000 0.212 265 E C 0.064 176.665 176.600 0.001 0.000 0.998 265 E CA 0.110 56.509 56.400 -0.001 0.000 1.594 265 E CB -0.955 28.742 29.700 -0.004 0.000 0.917 265 E HN 0.484 nan 8.360 nan 0.000 0.275 266 K N 1.570 121.972 120.400 0.003 0.000 2.574 266 K HA -0.124 4.197 4.320 0.001 0.000 0.193 266 K C 1.717 178.321 176.600 0.006 0.000 1.035 266 K CA 0.396 56.686 56.287 0.005 0.000 0.982 266 K CB -0.076 32.425 32.500 0.002 0.000 0.795 266 K HN 0.375 nan 8.250 nan 0.000 0.491 267 N N 2.032 120.734 118.700 0.003 0.000 2.061 267 N HA -0.181 4.559 4.740 0.001 0.000 0.193 267 N C 0.259 175.772 175.510 0.005 0.000 1.030 267 N CA 0.819 53.871 53.050 0.003 0.000 0.856 267 N CB -0.213 38.274 38.487 -0.001 0.000 1.023 267 N HN 0.155 nan 8.380 nan 0.000 0.424 268 L N 2.217 123.441 121.223 0.002 0.000 2.706 268 L HA -0.085 4.256 4.340 0.001 0.000 0.282 268 L C 0.854 177.735 176.870 0.018 0.000 1.219 268 L CA -0.157 54.684 54.840 0.002 0.000 0.935 268 L CB -0.157 41.900 42.059 -0.003 0.000 1.204 268 L HN 0.202 nan 8.230 nan 0.000 0.491 269 R N 3.198 123.703 120.500 0.009 0.000 2.480 269 R HA 0.215 4.555 4.340 0.001 0.000 0.303 269 R C 1.078 177.435 176.300 0.095 0.000 0.985 269 R CA 1.187 57.306 56.100 0.031 0.000 1.051 269 R CB -0.008 30.259 30.300 -0.056 0.000 0.935 269 R HN 0.817 nan 8.270 nan 0.000 0.410 270 G N 3.641 112.560 108.800 0.199 0.000 2.284 270 G HA2 -0.338 3.622 3.960 0.001 0.000 0.230 270 G HA3 -0.338 3.622 3.960 0.001 0.000 0.230 270 G C 0.158 175.136 174.900 0.130 0.000 1.021 270 G CA 0.198 45.449 45.100 0.251 0.000 0.619 270 G HN 0.758 nan 8.290 nan 0.000 0.510 271 R N 1.218 121.769 120.500 0.085 0.000 2.538 271 R HA 0.364 4.704 4.340 0.001 0.000 0.282 271 R C -0.121 176.200 176.300 0.034 0.000 1.009 271 R CA 0.195 56.331 56.100 0.060 0.000 1.063 271 R CB -0.101 30.220 30.300 0.035 0.000 0.945 271 R HN 0.361 nan 8.270 nan 0.000 0.414 272 I N 3.327 123.918 120.570 0.034 0.000 2.377 272 I HA 0.119 4.290 4.170 0.001 0.000 0.293 272 I C -0.149 175.892 176.117 -0.126 0.000 0.987 272 I CA -0.758 60.475 61.300 -0.112 0.000 1.185 272 I CB 1.802 39.642 38.000 -0.265 0.000 1.341 272 I HN 0.609 nan 8.210 nan 0.000 0.455 273 E N 6.337 126.435 120.200 -0.171 0.000 2.105 273 E HA 0.287 4.637 4.350 0.001 0.000 0.285 273 E C -1.500 175.003 176.600 -0.163 0.000 1.055 273 E CA -0.116 56.238 56.400 -0.077 0.000 0.843 273 E CB 0.279 29.951 29.700 -0.047 0.000 1.067 273 E HN 0.205 nan 8.360 nan 0.000 0.398 274 F N 3.670 123.636 119.950 0.027 0.000 2.411 274 F HA 0.359 4.886 4.527 0.001 0.000 0.350 274 F C 0.308 176.124 175.800 0.026 0.000 1.114 274 F CA -0.482 57.539 58.000 0.036 0.000 1.135 274 F CB 1.482 40.521 39.000 0.064 0.000 1.120 274 F HN 0.324 nan 8.300 nan 0.000 0.495 275 Q N 6.318 126.220 119.800 0.170 0.000 2.294 275 Q HA 0.377 4.718 4.340 0.001 0.000 0.264 275 Q C -2.713 173.345 176.000 0.096 0.000 0.992 275 Q CA -2.487 53.380 55.803 0.106 0.000 0.747 275 Q CB 1.995 30.763 28.738 0.050 0.000 1.262 275 Q HN 0.172 nan 8.270 nan 0.000 0.452 276 P HA 0.211 nan 4.420 nan 0.000 0.273 276 P C -2.516 174.867 177.300 0.138 0.000 1.250 276 P CA -1.083 62.072 63.100 0.092 0.000 0.793 276 P CB 0.103 31.841 31.700 0.064 0.000 1.011 277 P HA 0.097 nan 4.420 nan 0.000 0.271 277 P C -0.011 177.317 177.300 0.046 0.000 1.233 277 P CA -0.031 63.135 63.100 0.109 0.000 0.789 277 P CB 0.506 32.245 31.700 0.065 0.000 0.951 278 L N 1.128 122.324 121.223 -0.045 0.000 2.513 278 L HA 0.049 4.390 4.340 0.001 0.000 0.272 278 L C 1.524 178.372 176.870 -0.035 0.000 1.187 278 L CA -0.163 54.607 54.840 -0.117 0.000 0.895 278 L CB -0.443 41.477 42.059 -0.230 0.000 1.147 278 L HN 0.420 nan 8.230 nan 0.000 0.483 279 K N 4.601 124.992 120.400 -0.015 0.000 2.494 279 K HA 0.051 4.371 4.320 0.001 0.000 0.273 279 K C -1.740 174.860 176.600 0.000 0.000 0.970 279 K CA -1.114 55.173 56.287 -0.000 0.000 0.963 279 K CB -0.002 32.502 32.500 0.005 0.000 0.913 279 K HN 0.316 nan 8.250 nan 0.000 0.502 280 P HA -0.270 nan 4.420 nan 0.000 0.217 280 P C 1.591 178.898 177.300 0.012 0.000 1.151 280 P CA 1.127 64.235 63.100 0.013 0.000 0.849 280 P CB -0.041 31.665 31.700 0.010 0.000 0.787 281 V N -0.036 119.875 119.914 -0.005 0.000 2.332 281 V HA -0.218 3.902 4.120 0.001 0.000 0.248 281 V C 2.403 178.478 176.094 -0.033 0.000 1.055 281 V CA 1.748 64.034 62.300 -0.022 0.000 1.038 281 V CB -0.993 30.810 31.823 -0.034 0.000 0.651 281 V HN -0.106 nan 8.190 nan 0.000 0.450 282 I N -0.189 120.365 120.570 -0.027 0.000 2.193 282 I HA -0.205 3.965 4.170 0.001 0.000 0.240 282 I C 2.617 178.840 176.117 0.177 0.000 1.084 282 I CA 1.708 62.998 61.300 -0.017 0.000 1.365 282 I CB -1.765 36.211 38.000 -0.041 0.000 1.064 282 I HN 0.412 nan 8.210 nan 0.000 0.410 283 Q N 0.785 120.696 119.800 0.185 0.000 2.096 283 Q HA -0.245 4.096 4.340 0.001 0.000 0.208 283 Q C 1.805 177.965 176.000 0.267 0.000 0.993 283 Q CA 1.906 57.852 55.803 0.238 0.000 0.862 283 Q CB -0.251 28.532 28.738 0.074 0.000 0.915 283 Q HN 0.525 nan 8.270 nan 0.000 0.416 284 D N 0.272 120.748 120.400 0.126 0.000 2.218 284 D HA -0.123 4.517 4.640 0.001 0.000 0.204 284 D C 1.701 178.040 176.300 0.065 0.000 0.976 284 D CA 1.160 55.211 54.000 0.084 0.000 0.853 284 D CB -0.108 40.712 40.800 0.034 0.000 0.939 284 D HN 0.290 nan 8.370 nan 0.000 0.481 285 A N 0.337 123.159 122.820 0.003 0.000 2.019 285 A HA -0.125 4.195 4.320 0.001 0.000 0.219 285 A C 1.709 179.191 177.584 -0.170 0.000 1.164 285 A CA 0.669 52.619 52.037 -0.146 0.000 0.644 285 A CB -0.840 nan 19.000 nan 0.000 0.805 285 A HN 0.137 nan 8.150 nan 0.000 0.449 286 F N 0.345 120.307 119.950 0.020 0.000 2.748 286 F HA -0.013 4.514 4.527 0.001 0.000 0.299 286 F C 0.875 176.735 175.800 0.101 0.000 1.154 286 F CA 0.724 58.772 58.000 0.080 0.000 1.446 286 F CB -0.281 38.759 39.000 0.067 0.000 1.112 286 F HN 0.174 nan 8.300 nan 0.000 0.584 287 D N 0.396 120.919 120.400 0.206 0.000 2.368 287 D HA -0.006 4.634 4.640 0.001 0.000 0.250 287 D C 0.116 176.515 176.300 0.165 0.000 1.142 287 D CA 0.766 54.864 54.000 0.164 0.000 0.925 287 D CB -0.121 40.744 40.800 0.109 0.000 0.896 287 D HN 0.252 nan 8.370 nan 0.000 0.525 288 K N -0.482 120.018 120.400 0.166 0.000 2.533 288 K HA 0.551 4.872 4.320 0.001 0.000 0.272 288 K C -0.349 176.350 176.600 0.166 0.000 0.985 288 K CA -0.935 55.449 56.287 0.162 0.000 0.876 288 K CB 2.622 35.141 32.500 0.032 0.000 1.452 288 K HN -0.197 nan 8.250 nan 0.000 0.439 289 I N 0.569 121.282 120.570 0.237 0.000 9.290 289 I HA -0.345 3.825 4.170 0.001 0.000 0.169 289 I C -0.737 175.545 176.117 0.275 0.000 1.872 289 I CA 0.614 62.001 61.300 0.146 0.000 2.038 289 I CB -0.552 37.303 38.000 -0.241 0.000 3.992 289 I HN 0.943 nan 8.210 nan 0.000 0.170 290 H N 0.882 120.104 119.070 0.253 0.000 3.099 290 H HA -0.098 4.459 4.556 0.001 0.000 0.322 290 H C -0.259 174.932 175.328 -0.228 0.000 1.339 290 H CA 1.185 57.239 56.048 0.010 0.000 1.225 290 H CB -1.825 27.872 29.762 -0.109 0.000 1.417 290 H HN 0.516 nan 8.280 nan 0.000 0.444 291 F N -0.940 119.109 119.950 0.165 0.000 2.570 291 F HA 0.303 4.830 4.527 0.001 0.000 0.290 291 F C 2.130 178.024 175.800 0.155 0.000 0.910 291 F CA 0.572 58.658 58.000 0.142 0.000 1.119 291 F CB -0.017 39.050 39.000 0.112 0.000 0.922 291 F HN 0.284 nan 8.300 nan 0.000 0.703 292 G N 0.334 109.366 108.800 0.387 0.000 2.651 292 G HA2 0.478 4.438 3.960 0.001 0.000 0.260 292 G HA3 0.478 4.438 3.960 0.001 0.000 0.260 292 G C -0.866 174.233 174.900 0.332 0.000 1.216 292 G CA 0.288 45.602 45.100 0.357 0.000 0.913 292 G HN 0.485 nan 8.290 nan 0.000 0.535 293 A N 0.001 122.999 122.820 0.297 0.000 2.538 293 A HA 0.448 4.769 4.320 0.001 0.000 0.293 293 A C -0.989 176.615 177.584 0.034 0.000 1.065 293 A CA -0.537 51.615 52.037 0.191 0.000 0.936 293 A CB 0.738 19.824 19.000 0.143 0.000 1.481 293 A HN 0.948 nan 8.150 nan 0.000 0.394 294 L N 2.574 123.639 121.223 -0.264 0.000 2.319 294 L HA 0.719 5.059 4.340 0.001 0.000 0.280 294 L C 0.634 177.434 176.870 -0.116 0.000 1.099 294 L CA 0.819 55.421 54.840 -0.397 0.000 0.828 294 L CB 1.086 42.487 42.059 -1.097 0.000 1.150 294 L HN 0.788 nan 8.230 nan 0.000 0.442 295 G N 4.144 112.939 108.800 -0.009 0.000 2.511 295 G HA2 0.649 4.609 3.960 0.001 0.000 0.318 295 G HA3 0.649 4.609 3.960 0.001 0.000 0.318 295 G C -1.350 173.576 174.900 0.044 0.000 1.210 295 G CA -0.696 44.443 45.100 0.065 0.000 0.969 295 G HN 0.536 nan 8.290 nan 0.000 0.484 296 K N -0.541 119.879 120.400 0.032 0.000 2.469 296 K HA 0.638 4.958 4.320 0.001 0.000 0.254 296 K C -1.586 174.930 176.600 -0.140 0.000 0.939 296 K CA -0.769 55.500 56.287 -0.031 0.000 0.812 296 K CB 3.138 35.653 32.500 0.025 0.000 1.301 296 K HN 0.260 nan 8.250 nan 0.000 0.433 297 V N 3.570 123.328 119.914 -0.261 0.000 2.569 297 V HA 0.368 4.489 4.120 0.001 0.000 0.301 297 V C -0.871 174.865 176.094 -0.597 0.000 1.044 297 V CA -0.919 61.087 62.300 -0.491 0.000 0.874 297 V CB 1.712 33.113 31.823 -0.702 0.000 1.002 297 V HN 0.615 nan 8.190 nan 0.000 0.424 298 I N 4.854 125.055 120.570 -0.615 0.000 2.321 298 I HA 0.467 4.637 4.170 0.001 0.000 0.291 298 I C -0.580 175.153 176.117 -0.639 0.000 0.998 298 I CA -0.420 60.544 61.300 -0.559 0.000 1.227 298 I CB 0.998 38.580 38.000 -0.696 0.000 1.368 298 I HN 0.412 nan 8.210 nan 0.000 0.466 299 F N 4.515 124.360 119.950 -0.175 0.000 2.361 299 F HA 0.363 4.891 4.527 0.001 0.000 0.364 299 F C 0.754 176.356 175.800 -0.328 0.000 1.117 299 F CA -0.602 57.249 58.000 -0.248 0.000 1.071 299 F CB 0.987 39.916 39.000 -0.118 0.000 1.188 299 F HN 0.380 nan 8.300 nan 0.000 0.464 300 E N 4.080 124.115 120.200 -0.274 0.000 2.134 300 E HA 0.387 4.737 4.350 0.001 0.000 0.278 300 E C -1.085 175.296 176.600 -0.365 0.000 0.959 300 E CA -0.516 55.796 56.400 -0.147 0.000 0.783 300 E CB 1.347 31.047 29.700 0.001 0.000 1.095 300 E HN 0.339 nan 8.360 nan 0.000 0.399 301 F N 0.878 120.860 119.950 0.054 0.000 2.497 301 F HA 0.222 4.749 4.527 0.001 0.000 0.331 301 F C 1.755 177.600 175.800 0.074 0.000 1.060 301 F CA -0.690 57.335 58.000 0.042 0.000 0.989 301 F CB 0.987 40.084 39.000 0.161 0.000 1.245 301 F HN 0.447 nan 8.300 nan 0.000 0.486 302 E N 0.579 120.914 120.200 0.225 0.000 2.038 302 E HA -0.139 4.211 4.350 0.001 0.000 0.195 302 E C -0.171 176.551 176.600 0.202 0.000 1.000 302 E CA 1.534 58.060 56.400 0.211 0.000 0.803 302 E CB 0.040 29.822 29.700 0.136 0.000 0.750 302 E HN 0.715 nan 8.360 nan 0.000 0.448 303 E N -0.960 119.323 120.200 0.137 0.000 2.423 303 E HA 0.299 4.649 4.350 0.001 0.000 0.280 303 E C -1.404 175.052 176.600 -0.240 0.000 1.030 303 E CA -0.858 55.535 56.400 -0.012 0.000 0.812 303 E CB 1.129 30.808 29.700 -0.037 0.000 1.313 303 E HN 0.023 nan 8.360 nan 0.000 0.456 304 C N 1.767 120.757 119.300 -0.516 0.000 2.482 304 C HA 0.495 4.956 4.460 0.001 0.000 0.378 304 C C 1.027 175.540 174.990 -0.794 0.000 1.284 304 C CA -0.045 58.240 59.018 -1.221 0.000 1.826 304 C CB -1.510 25.552 27.740 -1.130 0.000 2.473 304 C HN 0.730 nan 8.230 nan 0.000 0.562 305 C N 3.975 122.844 119.300 -0.719 0.000 3.226 305 C HA 0.551 5.012 4.460 0.001 0.000 0.258 305 C C -0.368 174.559 174.990 -0.105 0.000 1.688 305 C CA -0.872 57.983 59.018 -0.271 0.000 1.774 305 C CB -2.235 25.452 27.740 -0.089 0.000 3.167 305 C HN 0.956 nan 8.230 nan 0.000 0.509 306 W N -0.172 121.074 121.300 -0.090 0.000 2.820 306 W HA 0.756 5.416 4.660 0.000 0.000 0.350 306 W C -0.067 176.428 176.519 -0.039 0.000 1.116 306 W CA -1.248 56.055 57.345 -0.070 0.000 1.146 306 W CB 0.211 29.619 29.460 -0.086 0.000 1.433 306 W HN 0.040 nan 8.180 nan 0.000 0.561 307 S N 1.461 117.305 115.700 0.239 0.000 2.549 307 S HA 0.037 4.508 4.470 0.001 0.000 0.286 307 S C 0.225 174.948 174.600 0.203 0.000 1.314 307 S CA -0.019 58.264 58.200 0.138 0.000 1.062 307 S CB -0.024 63.235 63.200 0.098 0.000 0.865 307 S HN 0.526 nan 8.310 nan 0.000 0.498 308 N N 3.484 122.239 118.700 0.091 0.000 2.453 308 N HA 0.097 4.838 4.740 0.001 0.000 0.270 308 N C 1.078 176.618 175.510 0.050 0.000 1.195 308 N CA -0.101 53.007 53.050 0.097 0.000 0.902 308 N CB 0.451 38.959 38.487 0.036 0.000 1.186 308 N HN 0.840 nan 8.380 nan 0.000 0.510 309 E N -0.014 120.211 120.200 0.042 0.000 2.085 309 E HA -0.104 4.246 4.350 0.001 0.000 0.194 309 E C -0.027 176.569 176.600 -0.007 0.000 0.994 309 E CA 0.757 57.164 56.400 0.011 0.000 0.801 309 E CB 0.289 29.993 29.700 0.005 0.000 0.743 309 E HN 0.114 nan 8.360 nan 0.000 0.453 310 S N -1.851 113.838 115.700 -0.017 0.000 2.556 310 S HA 0.235 4.705 4.470 0.001 0.000 0.271 310 S C 0.040 174.596 174.600 -0.074 0.000 1.135 310 S CA -0.205 57.960 58.200 -0.059 0.000 0.858 310 S CB 1.754 64.891 63.200 -0.106 0.000 1.114 310 S HN 0.168 nan 8.310 nan 0.000 0.468 311 S N 1.839 117.480 115.700 -0.098 0.000 2.556 311 S HA 0.384 4.854 4.470 0.001 0.000 0.216 311 S C -0.151 174.320 174.600 -0.214 0.000 0.970 311 S CA -0.282 57.853 58.200 -0.108 0.000 0.912 311 S CB -0.128 63.034 63.200 -0.064 0.000 0.790 311 S HN 0.458 nan 8.310 nan 0.000 0.504 312 K N 1.635 121.840 120.400 -0.325 0.000 2.450 312 K HA 0.584 4.904 4.320 0.001 0.000 0.257 312 K C -1.240 175.059 176.600 -0.502 0.000 0.953 312 K CA -0.240 55.721 56.287 -0.543 0.000 0.844 312 K CB 1.712 33.520 32.500 -1.154 0.000 1.103 312 K HN 0.307 nan 8.250 nan 0.000 0.429 313 I N 1.928 122.297 120.570 -0.335 0.000 2.582 313 I HA 0.398 4.568 4.170 0.001 0.000 0.292 313 I C -0.696 175.476 176.117 0.091 0.000 1.066 313 I CA -1.238 59.943 61.300 -0.198 0.000 1.053 313 I CB 2.403 40.212 38.000 -0.319 0.000 1.241 313 I HN 0.031 nan 8.210 nan 0.000 0.421 314 V N 3.525 123.521 119.914 0.137 0.000 2.638 314 V HA 0.463 4.584 4.120 0.001 0.000 0.306 314 V C -0.118 176.171 176.094 0.325 0.000 1.052 314 V CA -0.566 61.951 62.300 0.361 0.000 0.885 314 V CB 2.369 34.476 31.823 0.473 0.000 0.999 314 V HN 0.849 nan 8.190 nan 0.000 0.424 315 T N 3.333 118.096 114.554 0.348 0.000 2.799 315 T HA 0.757 5.107 4.350 0.001 0.000 0.286 315 T C -0.652 174.268 174.700 0.366 0.000 0.973 315 T CA -0.629 61.658 62.100 0.312 0.000 1.035 315 T CB 1.126 70.073 68.868 0.132 0.000 0.932 315 T HN 0.171 nan 8.240 nan 0.000 0.469 316 L N 2.812 124.276 121.223 0.401 0.000 2.350 316 L HA 0.630 4.970 4.340 0.001 0.000 0.275 316 L C 0.979 178.061 176.870 0.353 0.000 1.099 316 L CA -0.475 54.551 54.840 0.311 0.000 0.808 316 L CB 0.380 42.584 42.059 0.242 0.000 1.149 316 L HN 0.996 nan 8.230 nan 0.000 0.442 317 A N 2.491 125.441 122.820 0.216 0.000 2.448 317 A HA 0.248 4.568 4.320 0.001 0.000 0.239 317 A C 0.326 178.008 177.584 0.164 0.000 1.080 317 A CA -0.435 51.733 52.037 0.217 0.000 0.779 317 A CB -0.168 18.871 19.000 0.065 0.000 1.026 317 A HN 0.760 nan 8.150 nan 0.000 0.499 318 N N 0.383 119.168 118.700 0.141 0.000 2.441 318 N HA 0.275 5.016 4.740 0.001 0.000 0.251 318 N C 0.223 175.728 175.510 -0.008 0.000 1.242 318 N CA 0.866 53.929 53.050 0.021 0.000 0.898 318 N CB 0.594 39.069 38.487 -0.021 0.000 1.100 318 N HN 0.795 nan 8.380 nan 0.000 0.443 319 S N -1.349 114.331 115.700 -0.032 0.000 2.667 319 S HA 0.816 5.286 4.470 0.001 0.000 0.292 319 S C -0.358 174.196 174.600 -0.077 0.000 1.126 319 S CA -0.867 57.276 58.200 -0.096 0.000 0.881 319 S CB 1.777 64.882 63.200 -0.159 0.000 1.132 319 S HN 0.590 nan 8.310 nan 0.000 0.492 320 T N -1.306 113.215 114.554 -0.056 0.000 2.896 320 T HA 0.526 4.876 4.350 0.001 0.000 0.297 320 T C 0.031 174.746 174.700 0.024 0.000 1.108 320 T CA -0.884 61.213 62.100 -0.004 0.000 1.004 320 T CB 1.364 70.257 68.868 0.041 0.000 1.159 320 T HN 0.397 nan 8.240 nan 0.000 0.499 321 N N 0.411 119.113 118.700 0.004 0.000 2.354 321 N HA -0.038 4.702 4.740 0.001 0.000 0.179 321 N C 1.591 177.115 175.510 0.024 0.000 1.021 321 N CA 0.905 53.955 53.050 -0.000 0.000 0.887 321 N CB -0.146 38.333 38.487 -0.014 0.000 0.974 321 N HN 0.908 nan 8.380 nan 0.000 0.437 322 E N 0.003 120.229 120.200 0.043 0.000 2.153 322 E HA -0.180 4.170 4.350 0.001 0.000 0.194 322 E C 1.696 178.332 176.600 0.059 0.000 0.988 322 E CA 0.611 57.034 56.400 0.038 0.000 0.811 322 E CB -0.185 29.541 29.700 0.045 0.000 0.746 322 E HN 0.261 nan 8.360 nan 0.000 0.466 323 F N 0.867 120.801 119.950 -0.027 0.000 2.126 323 F HA -0.204 4.323 4.527 0.001 0.000 0.299 323 F C 1.880 177.660 175.800 -0.033 0.000 1.096 323 F CA 1.416 59.407 58.000 -0.015 0.000 1.255 323 F CB -0.325 38.673 39.000 -0.003 0.000 0.997 323 F HN -0.087 nan 8.300 nan 0.000 0.479 324 V N 0.284 120.155 119.914 -0.072 0.000 2.295 324 V HA -0.283 3.837 4.120 0.001 0.000 0.246 324 V C 2.362 178.337 176.094 -0.198 0.000 1.049 324 V CA 2.135 64.333 62.300 -0.169 0.000 1.024 324 V CB -0.845 30.943 31.823 -0.058 0.000 0.648 324 V HN 0.308 nan 8.190 nan 0.000 0.447 325 E N 0.539 120.663 120.200 -0.126 0.000 2.085 325 E HA -0.209 4.141 4.350 0.001 0.000 0.194 325 E C 1.940 178.453 176.600 -0.146 0.000 0.994 325 E CA 1.661 57.995 56.400 -0.110 0.000 0.801 325 E CB -0.380 29.281 29.700 -0.066 0.000 0.743 325 E HN 0.608 nan 8.360 nan 0.000 0.453 326 I N -0.596 119.867 120.570 -0.180 0.000 2.142 326 I HA -0.259 3.911 4.170 0.001 0.000 0.240 326 I C 2.217 178.179 176.117 -0.259 0.000 1.078 326 I CA 0.897 62.081 61.300 -0.193 0.000 1.343 326 I CB -0.275 37.618 38.000 -0.178 0.000 1.046 326 I HN 0.036 nan 8.210 nan 0.000 0.405 327 V N 0.853 120.522 119.914 -0.408 0.000 2.392 327 V HA -0.253 3.868 4.120 0.001 0.000 0.249 327 V C 2.614 178.555 176.094 -0.255 0.000 1.059 327 V CA 1.647 63.716 62.300 -0.385 0.000 1.051 327 V CB -0.799 30.720 31.823 -0.507 0.000 0.658 327 V HN 0.366 nan 8.190 nan 0.000 0.455 328 R N 0.376 120.745 120.500 -0.219 0.000 2.092 328 R HA -0.066 4.275 4.340 0.001 0.000 0.231 328 R C 1.912 178.127 176.300 -0.142 0.000 1.119 328 R CA 1.569 57.568 56.100 -0.168 0.000 0.970 328 R CB -0.926 29.291 30.300 -0.138 0.000 0.864 328 R HN 0.668 nan 8.270 nan 0.000 0.440 329 N N 0.333 118.953 118.700 -0.132 0.000 2.376 329 N HA 0.049 4.789 4.740 0.001 0.000 0.177 329 N C 0.295 175.744 175.510 -0.102 0.000 1.024 329 N CA 0.039 53.026 53.050 -0.105 0.000 0.893 329 N CB 0.130 38.564 38.487 -0.088 0.000 0.980 329 N HN 0.075 nan 8.380 nan 0.000 0.439 330 A N 1.420 124.169 122.820 -0.119 0.000 2.540 330 A HA -0.040 4.280 4.320 0.001 0.000 0.239 330 A C 0.795 178.321 177.584 -0.098 0.000 1.061 330 A CA 0.293 52.267 52.037 -0.105 0.000 0.758 330 A CB 0.253 19.180 19.000 -0.122 0.000 0.991 330 A HN 0.282 nan 8.150 nan 0.000 0.502 331 E N 0.774 120.928 120.200 -0.078 0.000 2.400 331 E HA 0.005 4.356 4.350 0.001 0.000 0.195 331 E C 0.167 176.726 176.600 -0.068 0.000 1.012 331 E CA 0.428 56.785 56.400 -0.071 0.000 0.875 331 E CB 0.129 29.796 29.700 -0.056 0.000 0.859 331 E HN 0.895 nan 8.360 nan 0.000 0.498 332 N N -1.218 117.442 118.700 -0.068 0.000 3.227 332 N HA 0.032 4.773 4.740 0.001 0.000 0.241 332 N C 0.429 175.901 175.510 -0.064 0.000 1.480 332 N CA -0.487 52.526 53.050 -0.061 0.000 0.886 332 N CB 0.677 39.136 38.487 -0.046 0.000 1.406 332 N HN -0.165 nan 8.380 nan 0.000 0.514 333 L N 0.126 121.314 121.223 -0.059 0.000 2.012 333 L HA -0.174 4.167 4.340 0.001 0.000 0.210 333 L C 1.626 178.469 176.870 -0.046 0.000 1.073 333 L CA 1.711 56.514 54.840 -0.061 0.000 0.748 333 L CB -0.559 41.469 42.059 -0.052 0.000 0.891 333 L HN 0.571 nan 8.230 nan 0.000 0.431 334 D N -0.174 120.206 120.400 -0.033 0.000 2.123 334 D HA -0.247 4.394 4.640 0.001 0.000 0.196 334 D C 2.034 178.322 176.300 -0.021 0.000 0.992 334 D CA 1.499 55.486 54.000 -0.021 0.000 0.833 334 D CB -0.031 40.759 40.800 -0.016 0.000 0.954 334 D HN 0.436 nan 8.370 nan 0.000 0.455 335 E N 0.095 120.277 120.200 -0.031 0.000 2.150 335 E HA -0.153 4.197 4.350 0.001 0.000 0.193 335 E C 2.136 178.714 176.600 -0.037 0.000 0.985 335 E CA 0.251 56.632 56.400 -0.032 0.000 0.814 335 E CB 0.001 29.677 29.700 -0.041 0.000 0.752 335 E HN 0.051 nan 8.360 nan 0.000 0.466 336 L N 1.410 122.604 121.223 -0.049 0.000 2.056 336 L HA -0.160 4.180 4.340 0.001 0.000 0.207 336 L C 1.590 178.452 176.870 -0.014 0.000 1.078 336 L CA 1.909 56.714 54.840 -0.058 0.000 0.749 336 L CB -0.360 41.644 42.059 -0.091 0.000 0.901 336 L HN 0.105 nan 8.230 nan 0.000 0.433 337 D N -0.787 119.613 120.400 -0.000 0.000 2.097 337 D HA -0.128 4.512 4.640 0.001 0.000 0.195 337 D C 1.469 177.793 176.300 0.040 0.000 0.989 337 D CA 1.038 55.063 54.000 0.042 0.000 0.827 337 D CB -0.235 40.587 40.800 0.036 0.000 0.966 337 D HN 0.395 nan 8.370 nan 0.000 0.456 341 E N 1.902 122.138 120.200 0.059 0.000 2.768 341 E HA 0.276 4.627 4.350 0.001 0.000 0.290 341 E C -0.613 176.009 176.600 0.037 0.000 1.100 341 E CA -0.486 55.939 56.400 0.043 0.000 0.768 341 E CB 1.690 31.409 29.700 0.031 0.000 1.501 341 E HN 0.423 nan 8.360 nan 0.000 0.384 342 R N 0.676 121.201 120.500 0.042 0.000 2.893 342 R HA 0.642 4.983 4.340 0.001 0.000 0.245 342 R C -0.288 176.030 176.300 0.030 0.000 1.192 342 R CA -0.651 55.471 56.100 0.036 0.000 1.077 342 R CB 1.679 32.005 30.300 0.044 0.000 1.253 342 R HN 0.095 nan 8.270 nan 0.000 0.505 350 S N 1.013 116.742 115.700 0.048 0.000 3.215 350 S HA -0.080 4.390 4.470 0.001 0.000 0.857 350 S C -0.379 174.272 174.600 0.085 0.000 1.076 350 S CA -0.214 58.020 58.200 0.057 0.000 1.173 350 S CB -1.477 61.752 63.200 0.047 0.000 0.827 350 S HN 1.043 nan 8.310 nan 0.000 0.258 351 V N 5.051 125.035 119.914 0.116 0.000 2.555 351 V HA 0.645 4.765 4.120 0.001 0.000 0.286 351 V C 1.345 177.582 176.094 0.238 0.000 1.044 351 V CA 0.572 62.978 62.300 0.176 0.000 1.026 351 V CB 0.785 32.736 31.823 0.213 0.000 0.981 351 V HN 1.407 nan 8.190 nan 0.000 0.480 352 T N 0.611 115.248 114.554 0.137 0.000 2.858 352 T HA 0.213 4.564 4.350 0.001 0.000 0.285 352 T C 1.189 175.675 174.700 -0.357 0.000 1.052 352 T CA -0.049 61.959 62.100 -0.153 0.000 1.009 352 T CB 1.266 70.070 68.868 -0.107 0.000 1.241 352 T HN 0.791 nan 8.240 nan 0.000 0.542 353 C N -1.929 116.799 119.300 -0.955 0.000 2.449 353 C HA 0.219 4.679 4.460 0.001 0.000 0.283 353 C C 1.510 176.259 174.990 -0.402 0.000 1.453 353 C CA -0.527 58.052 59.018 -0.731 0.000 1.779 353 C CB -2.183 25.010 27.740 -0.913 0.000 1.779 353 C HN 0.784 nan 8.230 nan 0.000 0.546 354 W N 1.005 122.244 121.300 -0.102 0.000 3.239 354 W HA 0.281 4.942 4.660 0.001 0.000 0.368 354 W C 2.032 178.554 176.519 0.005 0.000 1.154 354 W CA -0.215 57.117 57.345 -0.022 0.000 1.860 354 W CB 0.014 29.451 29.460 -0.040 0.000 1.094 354 W HN 0.119 nan 8.180 nan 0.000 0.643 355 S N 0.460 116.275 115.700 0.191 0.000 2.528 355 S HA -0.005 4.465 4.470 0.001 0.000 0.219 355 S C 0.653 175.327 174.600 0.124 0.000 0.985 355 S CA 0.390 58.681 58.200 0.152 0.000 0.914 355 S CB -0.118 63.170 63.200 0.147 0.000 0.776 355 S HN 0.239 nan 8.310 nan 0.000 0.526 356 Q N 0.130 120.008 119.800 0.130 0.000 2.575 356 Q HA 0.421 4.762 4.340 0.001 0.000 0.290 356 Q C -3.582 172.487 176.000 0.114 0.000 0.963 356 Q CA -2.260 53.595 55.803 0.086 0.000 0.783 356 Q CB 0.784 29.586 28.738 0.106 0.000 1.467 356 Q HN -0.081 nan 8.270 nan 0.000 0.402 357 P HA 0.427 nan 4.420 nan 0.000 0.274 357 P C -0.691 176.726 177.300 0.194 0.000 1.231 357 P CA -0.303 62.892 63.100 0.157 0.000 0.790 357 P CB 0.954 32.731 31.700 0.128 0.000 0.951 358 L N 1.785 123.158 121.223 0.249 0.000 2.431 358 L HA 0.474 4.815 4.340 0.001 0.000 0.266 358 L C -0.532 176.500 176.870 0.270 0.000 0.978 358 L CA -0.938 54.017 54.840 0.191 0.000 0.822 358 L CB 2.118 44.273 42.059 0.160 0.000 1.310 358 L HN 0.286 nan 8.230 nan 0.000 0.409 359 F N 3.258 123.185 119.950 -0.040 0.000 2.411 359 F HA 0.639 5.167 4.527 0.000 0.000 0.352 359 F C -1.271 174.425 175.800 -0.173 0.000 1.123 359 F CA -0.957 57.071 58.000 0.047 0.000 1.044 359 F CB 0.762 39.849 39.000 0.144 0.000 1.135 359 F HN 0.080 nan 8.300 nan 0.000 0.461 360 F N 5.483 125.087 119.950 -0.578 0.000 2.458 360 F HA 0.554 5.081 4.527 0.001 0.000 0.336 360 F C -0.496 174.753 175.800 -0.920 0.000 1.114 360 F CA -1.195 56.392 58.000 -0.687 0.000 0.987 360 F CB 1.734 40.351 39.000 -0.638 0.000 1.130 360 F HN 0.102 nan 8.300 nan 0.000 0.458 361 V N 3.125 122.711 119.914 -0.546 0.000 2.350 361 V HA 0.175 4.295 4.120 0.001 0.000 0.276 361 V C 0.094 176.085 176.094 -0.171 0.000 1.028 361 V CA -0.915 61.163 62.300 -0.370 0.000 0.860 361 V CB 1.189 32.915 31.823 -0.163 0.000 0.990 361 V HN 0.795 nan 8.190 nan 0.000 0.453 362 N N 4.854 123.450 118.700 -0.173 0.000 2.508 362 N HA 0.189 4.930 4.740 0.001 0.000 0.253 362 N C 0.983 176.590 175.510 0.161 0.000 1.145 362 N CA -0.461 52.631 53.050 0.070 0.000 0.973 362 N CB 0.492 38.994 38.487 0.025 0.000 1.305 362 N HN 0.696 nan 8.380 nan 0.000 0.506 363 L N 1.923 123.282 121.223 0.228 0.000 2.353 363 L HA -0.139 4.201 4.340 0.001 0.000 0.220 363 L C 2.510 179.475 176.870 0.158 0.000 1.133 363 L CA 0.410 55.322 54.840 0.121 0.000 0.798 363 L CB -0.403 41.766 42.059 0.183 0.000 0.922 363 L HN 0.541 nan 8.230 nan 0.000 0.445 364 S N 0.340 116.210 115.700 0.284 0.000 2.359 364 S HA -0.261 4.210 4.470 0.001 0.000 0.224 364 S C 2.117 176.773 174.600 0.093 0.000 1.035 364 S CA 1.794 60.108 58.200 0.190 0.000 1.018 364 S CB -0.014 63.320 63.200 0.224 0.000 0.876 364 S HN 0.412 nan 8.310 nan 0.000 0.448 365 K N 0.361 120.825 120.400 0.108 0.000 2.025 365 K HA -0.070 4.250 4.320 0.001 0.000 0.207 365 K C 2.345 178.961 176.600 0.027 0.000 1.049 365 K CA 1.721 58.039 56.287 0.052 0.000 0.933 365 K CB -0.381 32.149 32.500 0.050 0.000 0.714 365 K HN 0.549 nan 8.250 nan 0.000 0.438 366 S N -0.738 114.966 115.700 0.006 0.000 2.395 366 S HA -0.082 4.388 4.470 0.001 0.000 0.225 366 S C 1.825 176.422 174.600 -0.006 0.000 1.027 366 S CA 1.299 59.489 58.200 -0.018 0.000 0.965 366 S CB -0.104 63.031 63.200 -0.109 0.000 0.812 366 S HN 0.508 nan 8.310 nan 0.000 0.482 367 T N -4.179 110.372 114.554 -0.005 0.000 3.004 367 T HA 0.553 4.903 4.350 0.001 0.000 0.266 367 T C 1.433 176.152 174.700 0.032 0.000 0.986 367 T CA 0.630 62.745 62.100 0.025 0.000 0.902 367 T CB 0.249 69.141 68.868 0.039 0.000 1.118 367 T HN 1.212 nan 8.240 nan 0.000 0.522 368 G N 1.100 109.920 108.800 0.034 0.000 2.159 368 G HA2 -0.215 3.745 3.960 0.001 0.000 0.256 368 G HA3 -0.215 3.745 3.960 0.001 0.000 0.256 368 G C -0.023 174.901 174.900 0.039 0.000 0.977 368 G CA 0.045 45.158 45.100 0.022 0.000 0.652 368 G HN 0.782 nan 8.290 nan 0.000 0.531 369 V N 0.817 120.783 119.914 0.086 0.000 2.439 369 V HA 0.689 4.809 4.120 0.001 0.000 0.282 369 V C 1.075 177.301 176.094 0.220 0.000 1.039 369 V CA -0.037 62.344 62.300 0.135 0.000 0.913 369 V CB 1.636 33.550 31.823 0.152 0.000 0.983 369 V HN 1.035 nan 8.190 nan 0.000 0.460 370 A N 4.100 127.052 122.820 0.221 0.000 3.029 370 A HA 0.509 4.829 4.320 0.001 0.000 0.251 370 A C 0.581 178.482 177.584 0.528 0.000 1.749 370 A CA 0.138 52.367 52.037 0.321 0.000 1.386 370 A CB -0.622 18.490 19.000 0.188 0.000 1.043 370 A HN 0.703 nan 8.150 nan 0.000 0.638 371 S N -0.530 115.469 115.700 0.497 0.000 2.595 371 S HA 0.846 5.316 4.470 0.001 0.000 0.281 371 S C -1.004 173.888 174.600 0.486 0.000 1.117 371 S CA -0.481 57.986 58.200 0.445 0.000 0.873 371 S CB 1.145 64.603 63.200 0.428 0.000 1.108 371 S HN 0.315 nan 8.310 nan 0.000 0.477 378 A N 1.796 124.679 122.820 0.105 0.000 2.407 378 A HA 0.516 4.836 4.320 0.001 0.000 0.248 378 A C -1.532 176.099 177.584 0.079 0.000 1.082 378 A CA -0.553 51.525 52.037 0.067 0.000 0.785 378 A CB -0.079 18.986 19.000 0.109 0.000 1.020 378 A HN 0.652 nan 8.150 nan 0.000 0.489 379 P HA -0.057 nan 4.420 nan 0.000 0.236 379 P C 1.452 178.574 177.300 -0.295 0.000 1.177 379 P CA 0.322 63.341 63.100 -0.135 0.000 0.773 379 P CB 0.175 31.813 31.700 -0.103 0.000 0.878 380 L N 0.141 121.315 121.223 -0.082 0.000 2.012 380 L HA -0.161 4.179 4.340 0.001 0.000 0.210 380 L C 2.232 179.070 176.870 -0.053 0.000 1.073 380 L CA 2.147 56.971 54.840 -0.027 0.000 0.748 380 L CB -1.225 40.894 42.059 0.099 0.000 0.891 380 L HN 0.038 nan 8.230 nan 0.000 0.431 381 T N 0.193 114.737 114.554 -0.016 0.000 2.620 381 T HA -0.250 4.101 4.350 0.001 0.000 0.267 381 T C 1.593 176.284 174.700 -0.016 0.000 1.044 381 T CA 1.983 64.088 62.100 0.008 0.000 1.161 381 T CB -0.421 68.467 68.868 0.033 0.000 0.862 381 T HN 0.475 nan 8.240 nan 0.000 0.438 382 N N 0.522 119.180 118.700 -0.070 0.000 2.104 382 N HA -0.130 4.610 4.740 0.001 0.000 0.190 382 N C 1.759 177.284 175.510 0.024 0.000 1.024 382 N CA 1.421 54.445 53.050 -0.043 0.000 0.853 382 N CB -0.468 37.967 38.487 -0.086 0.000 1.008 382 N HN 0.646 nan 8.380 nan 0.000 0.424 383 H N 0.614 119.669 119.070 -0.025 0.000 2.321 383 H HA 0.015 4.571 4.556 0.001 0.000 0.300 383 H C 2.045 177.306 175.328 -0.110 0.000 1.087 383 H CA 0.522 56.528 56.048 -0.070 0.000 1.319 383 H CB 0.227 29.933 29.762 -0.092 0.000 1.379 383 H HN 0.100 nan 8.280 nan 0.000 0.501 384 I N 1.330 121.903 120.570 0.004 0.000 2.252 384 I HA -0.188 3.982 4.170 0.001 0.000 0.245 384 I C 2.010 178.118 176.117 -0.015 0.000 1.102 384 I CA 1.347 62.617 61.300 -0.050 0.000 1.385 384 I CB -0.921 37.082 38.000 0.004 0.000 1.064 384 I HN 0.377 nan 8.210 nan 0.000 0.414 385 E N 0.764 120.962 120.200 -0.004 0.000 2.204 385 E HA -0.175 4.176 4.350 0.001 0.000 0.195 385 E C 2.159 178.747 176.600 -0.021 0.000 0.990 385 E CA 1.490 57.878 56.400 -0.021 0.000 0.821 385 E CB -0.073 29.616 29.700 -0.019 0.000 0.750 385 E HN 0.524 nan 8.360 nan 0.000 0.477 386 S N 1.194 116.893 115.700 -0.002 0.000 2.453 386 S HA -0.091 4.380 4.470 0.001 0.000 0.231 386 S C 1.780 176.369 174.600 -0.017 0.000 1.005 386 S CA 0.643 58.842 58.200 -0.003 0.000 0.949 386 S CB -0.464 62.750 63.200 0.022 0.000 0.774 386 S HN 0.437 nan 8.310 nan 0.000 0.510 387 I N -0.866 119.689 120.570 -0.025 0.000 3.762 387 I HA 0.407 4.578 4.170 0.001 0.000 0.333 387 I C 1.610 177.715 176.117 -0.019 0.000 1.566 387 I CA -0.793 60.492 61.300 -0.026 0.000 1.129 387 I CB 0.157 38.134 38.000 -0.038 0.000 1.218 387 I HN 0.094 nan 8.210 nan 0.000 0.456 388 R N 0.439 120.922 120.500 -0.028 0.000 2.249 388 R HA -0.062 4.278 4.340 0.001 0.000 0.230 388 R C 0.833 177.113 176.300 -0.033 0.000 1.121 388 R CA 1.175 57.254 56.100 -0.036 0.000 0.997 388 R CB -0.387 29.876 30.300 -0.062 0.000 0.867 388 R HN 0.428 nan 8.270 nan 0.000 0.465 389 E N 0.926 121.110 120.200 -0.027 0.000 2.385 389 E HA -0.038 4.313 4.350 0.001 0.000 0.194 389 E C -0.123 176.472 176.600 -0.008 0.000 1.013 389 E CA 0.395 56.782 56.400 -0.022 0.000 0.866 389 E CB 0.002 29.688 29.700 -0.023 0.000 0.832 389 E HN 0.278 nan 8.360 nan 0.000 0.500 390 D N 1.573 121.974 120.400 0.002 0.000 2.563 390 D HA 0.019 4.659 4.640 0.001 0.000 0.222 390 D C 0.877 177.204 176.300 0.044 0.000 1.145 390 D CA -0.112 53.899 54.000 0.019 0.000 1.001 390 D CB 0.307 41.118 40.800 0.018 0.000 1.049 390 D HN -0.242 nan 8.370 nan 0.000 0.515 391 K N 1.692 122.115 120.400 0.039 0.000 2.103 391 K HA -0.158 4.163 4.320 0.001 0.000 0.207 391 K C 1.507 178.183 176.600 0.126 0.000 1.048 391 K CA 0.999 57.325 56.287 0.064 0.000 0.930 391 K CB 0.108 32.621 32.500 0.021 0.000 0.716 391 K HN 0.555 nan 8.250 nan 0.000 0.444 392 E N 0.400 120.661 120.200 0.103 0.000 2.077 392 E HA -0.181 4.169 4.350 0.001 0.000 0.193 392 E C 2.269 178.987 176.600 0.196 0.000 0.989 392 E CA 0.831 57.319 56.400 0.146 0.000 0.800 392 E CB -0.138 29.618 29.700 0.093 0.000 0.746 392 E HN 0.249 nan 8.360 nan 0.000 0.452 393 R N 0.965 121.547 120.500 0.136 0.000 2.092 393 R HA -0.095 4.245 4.340 0.001 0.000 0.231 393 R C 2.376 178.778 176.300 0.169 0.000 1.119 393 R CA 0.732 56.906 56.100 0.124 0.000 0.970 393 R CB -0.095 30.245 30.300 0.067 0.000 0.864 393 R HN 0.140 nan 8.270 nan 0.000 0.440 394 L N -0.188 121.156 121.223 0.201 0.000 2.017 394 L HA -0.189 4.152 4.340 0.001 0.000 0.208 394 L C 2.337 179.484 176.870 0.463 0.000 1.073 394 L CA 1.258 56.286 54.840 0.313 0.000 0.745 394 L CB -0.574 41.657 42.059 0.287 0.000 0.894 394 L HN 0.204 nan 8.230 nan 0.000 0.432 395 F N 0.728 120.837 119.950 0.264 0.000 2.102 395 F HA -0.239 4.289 4.527 0.001 0.000 0.298 395 F C 2.638 178.562 175.800 0.206 0.000 1.105 395 F CA 1.788 59.942 58.000 0.256 0.000 1.239 395 F CB -0.364 38.723 39.000 0.144 0.000 0.991 395 F HN -0.063 nan 8.300 nan 0.000 0.474 396 S N 0.295 116.038 115.700 0.071 0.000 2.370 396 S HA -0.228 4.242 4.470 0.001 0.000 0.226 396 S C 1.864 176.396 174.600 -0.113 0.000 1.033 396 S CA 1.480 59.638 58.200 -0.069 0.000 1.011 396 S CB -0.939 62.300 63.200 0.066 0.000 0.852 396 S HN 0.516 nan 8.310 nan 0.000 0.457 397 F N 1.148 120.991 119.950 -0.178 0.000 2.102 397 F HA -0.028 4.499 4.527 0.001 0.000 0.298 397 F C 1.507 177.041 175.800 -0.444 0.000 1.105 397 F CA 1.352 59.146 58.000 -0.344 0.000 1.239 397 F CB -0.249 38.444 39.000 -0.511 0.000 0.991 397 F HN 0.163 nan 8.300 nan 0.000 0.474 398 F N -0.281 119.679 119.950 0.017 0.000 2.754 398 F HA 0.046 4.573 4.527 0.000 0.000 0.297 398 F C 2.371 177.981 175.800 -0.316 0.000 1.122 398 F CA 0.444 58.382 58.000 -0.104 0.000 1.400 398 F CB -0.653 38.462 39.000 0.193 0.000 1.117 398 F HN 0.014 nan 8.300 nan 0.000 0.587 399 Q N 1.887 121.490 119.800 -0.329 0.000 2.096 399 Q HA -0.210 4.130 4.340 0.001 0.000 0.208 399 Q C -0.701 175.150 176.000 -0.250 0.000 0.993 399 Q CA 2.242 57.758 55.803 -0.477 0.000 0.862 399 Q CB -1.104 27.170 28.738 -0.773 0.000 0.915 399 Q HN 0.185 nan 8.270 nan 0.000 0.416 400 P HA -0.137 nan 4.420 nan 0.000 0.217 400 P C 1.524 178.778 177.300 -0.078 0.000 1.150 400 P CA 1.969 65.033 63.100 -0.061 0.000 0.832 400 P CB -0.302 31.425 31.700 0.045 0.000 0.787 401 V N -2.895 116.804 119.914 -0.358 0.000 2.591 401 V HA -0.133 3.987 4.120 0.001 0.000 0.249 401 V C 2.663 178.543 176.094 -0.357 0.000 1.053 401 V CA 1.107 63.105 62.300 -0.502 0.000 1.068 401 V CB -1.918 29.518 31.823 -0.646 0.000 0.689 401 V HN -0.076 nan 8.190 nan 0.000 0.462 402 L N 0.727 121.771 121.223 -0.298 0.000 2.046 402 L HA -0.121 4.219 4.340 0.001 0.000 0.208 402 L C 2.752 179.518 176.870 -0.173 0.000 1.077 402 L CA 1.950 56.621 54.840 -0.281 0.000 0.747 402 L CB -0.838 41.098 42.059 -0.205 0.000 0.896 402 L HN 0.365 nan 8.230 nan 0.000 0.432 403 N N 0.053 118.695 118.700 -0.098 0.000 2.188 403 N HA -0.180 4.560 4.740 0.001 0.000 0.184 403 N C 1.805 177.302 175.510 -0.023 0.000 1.018 403 N CA 1.010 54.039 53.050 -0.035 0.000 0.858 403 N CB -0.147 38.342 38.487 0.003 0.000 0.989 403 N HN 0.139 nan 8.380 nan 0.000 0.426 404 K N 0.941 121.348 120.400 0.012 0.000 2.097 404 K HA 0.107 4.427 4.320 0.001 0.000 0.205 404 K C 0.885 177.468 176.600 -0.029 0.000 1.050 404 K CA 0.369 56.694 56.287 0.065 0.000 0.938 404 K CB -0.181 32.487 32.500 0.280 0.000 0.718 404 K HN 0.084 nan 8.250 nan 0.000 0.442 408 C N 2.083 121.375 119.300 -0.014 0.000 2.472 408 C HA 0.219 4.679 4.460 0.001 0.000 0.278 408 C C 1.487 176.474 174.990 -0.006 0.000 1.447 408 C CA 0.314 59.326 59.018 -0.011 0.000 1.773 408 C CB -0.720 27.008 27.740 -0.021 0.000 1.793 408 C HN 0.349 nan 8.230 nan 0.000 0.544 409 L N 0.710 121.933 121.223 -0.000 0.000 2.928 409 L HA 0.178 4.518 4.340 0.001 0.000 0.246 409 L C -0.116 176.802 176.870 0.079 0.000 1.239 409 L CA 0.156 55.023 54.840 0.044 0.000 1.035 409 L CB -0.432 41.664 42.059 0.063 0.000 1.360 409 L HN 0.270 nan 8.230 nan 0.000 0.529 410 D N -0.510 119.918 120.400 0.048 0.000 2.870 410 D HA -0.184 4.456 4.640 0.001 0.000 0.228 410 D C 0.509 176.842 176.300 0.055 0.000 1.147 410 D CA 1.175 55.201 54.000 0.045 0.000 0.757 410 D CB -0.834 39.991 40.800 0.041 0.000 1.091 410 D HN 0.441 nan 8.370 nan 0.000 0.429 411 S N -0.893 114.844 115.700 0.061 0.000 3.137 411 S HA 0.655 5.125 4.470 0.001 0.000 0.292 411 S C -0.547 174.078 174.600 0.041 0.000 1.041 411 S CA -0.000 58.239 58.200 0.066 0.000 0.956 411 S CB 1.938 65.207 63.200 0.116 0.000 1.360 411 S HN 0.305 nan 8.310 nan 0.000 0.690 412 E N -0.017 120.208 120.200 0.041 0.000 2.446 412 E HA 0.444 4.794 4.350 0.001 0.000 0.269 412 E C -1.706 174.916 176.600 0.037 0.000 0.977 412 E CA -0.929 55.492 56.400 0.034 0.000 0.854 412 E CB -0.028 29.694 29.700 0.037 0.000 1.545 412 E HN 0.336 nan 8.360 nan 0.000 0.448 413 D N 0.685 121.111 120.400 0.045 0.000 2.571 413 D HA 0.074 4.714 4.640 0.001 0.000 0.231 413 D C -0.219 176.140 176.300 0.099 0.000 1.133 413 D CA 0.171 54.209 54.000 0.064 0.000 0.862 413 D CB 0.689 41.530 40.800 0.069 0.000 1.179 413 D HN 0.229 nan 8.370 nan 0.000 0.474 414 V N 3.500 123.500 119.914 0.143 0.000 2.637 414 V HA 0.078 4.198 4.120 0.001 0.000 0.296 414 V C 0.837 177.074 176.094 0.240 0.000 1.046 414 V CA -0.210 62.231 62.300 0.234 0.000 1.066 414 V CB 0.574 32.614 31.823 0.361 0.000 0.968 414 V HN 0.324 nan 8.190 nan 0.000 0.483 415 I N 3.663 124.336 120.570 0.171 0.000 2.315 415 I HA 0.230 4.401 4.170 0.001 0.000 0.291 415 I C 0.121 176.208 176.117 -0.051 0.000 1.006 415 I CA -0.423 60.922 61.300 0.076 0.000 1.265 415 I CB 1.294 39.325 38.000 0.052 0.000 1.387 415 I HN 0.555 nan 8.210 nan 0.000 0.475 416 D N 6.310 126.580 120.400 -0.217 0.000 2.359 416 D HA 0.276 4.917 4.640 0.001 0.000 0.250 416 D C 0.121 176.242 176.300 -0.299 0.000 1.264 416 D CA 0.250 53.927 54.000 -0.537 0.000 0.911 416 D CB 0.668 40.956 40.800 -0.854 0.000 1.056 416 D HN 0.676 nan 8.370 nan 0.000 0.499 420 P HA 0.029 nan 4.420 nan 0.000 0.266 420 P C -0.281 177.005 177.300 -0.023 0.000 1.186 420 P CA 0.205 63.281 63.100 -0.040 0.000 0.767 420 P CB 1.043 32.732 31.700 -0.018 0.000 0.820 421 I N 1.210 121.769 120.570 -0.018 0.000 2.605 421 I HA 0.100 4.271 4.170 0.001 0.000 0.276 421 I C 0.455 176.570 176.117 -0.002 0.000 1.161 421 I CA -0.752 60.542 61.300 -0.009 0.000 1.064 421 I CB 0.981 38.974 38.000 -0.012 0.000 1.238 421 I HN 0.554 nan 8.210 nan 0.000 0.487 422 E N 5.599 125.802 120.200 0.005 0.000 2.729 422 E HA -0.092 4.259 4.350 0.001 0.000 0.246 422 E C -0.369 176.236 176.600 0.008 0.000 0.984 422 E CA 0.794 57.200 56.400 0.010 0.000 0.951 422 E CB 0.485 30.193 29.700 0.013 0.000 0.914 422 E HN 0.476 nan 8.360 nan 0.000 0.509 423 N N 5.268 123.974 118.700 0.010 0.000 2.519 423 N HA 0.070 4.811 4.740 0.001 0.000 0.291 423 N C 0.607 176.125 175.510 0.012 0.000 1.107 423 N CA -0.605 52.451 53.050 0.009 0.000 0.904 423 N CB 0.986 39.478 38.487 0.008 0.000 1.500 423 N HN 0.660 nan 8.380 nan 0.000 0.510 424 I N 0.605 121.181 120.570 0.011 0.000 2.800 424 I HA -0.042 4.128 4.170 0.001 0.000 0.266 424 I C 1.399 177.523 176.117 0.011 0.000 1.249 424 I CA 1.101 62.407 61.300 0.010 0.000 1.458 424 I CB -0.140 37.865 38.000 0.008 0.000 1.093 424 I HN 0.360 nan 8.210 nan 0.000 0.466 425 A N 1.536 124.363 122.820 0.012 0.000 2.235 425 A HA 0.023 4.343 4.320 0.001 0.000 0.208 425 A C 1.529 179.124 177.584 0.018 0.000 1.172 425 A CA 0.677 52.722 52.037 0.014 0.000 0.786 425 A CB -0.578 18.430 19.000 0.014 0.000 0.804 425 A HN 0.558 nan 8.150 nan 0.000 0.479 426 N N -0.175 118.537 118.700 0.019 0.000 2.236 426 N HA 0.177 4.917 4.740 0.001 0.000 0.196 426 N C 1.625 177.150 175.510 0.026 0.000 1.114 426 N CA 0.749 53.814 53.050 0.026 0.000 0.859 426 N CB 0.082 38.586 38.487 0.028 0.000 0.982 426 N HN 0.379 nan 8.380 nan 0.000 0.493 427 A N 2.143 124.973 122.820 0.018 0.000 1.906 427 A HA -0.212 4.108 4.320 0.001 0.000 0.222 427 A C 1.401 178.990 177.584 0.008 0.000 1.282 427 A CA 1.657 53.701 52.037 0.012 0.000 0.675 427 A CB -0.368 18.636 19.000 0.006 0.000 0.838 427 A HN 0.280 nan 8.150 nan 0.000 0.469 428 N N 0.085 118.790 118.700 0.009 0.000 2.453 428 N HA 0.200 4.940 4.740 0.001 0.000 0.270 428 N C -0.865 174.657 175.510 0.020 0.000 1.195 428 N CA 0.146 53.198 53.050 0.004 0.000 0.902 428 N CB 0.629 39.115 38.487 -0.001 0.000 1.186 428 N HN 0.547 nan 8.380 nan 0.000 0.510 429 K N 1.102 121.524 120.400 0.036 0.000 2.375 429 K HA 0.414 4.734 4.320 0.001 0.000 0.249 429 K C -2.683 173.971 176.600 0.090 0.000 0.942 429 K CA -1.779 54.543 56.287 0.058 0.000 0.806 429 K CB 2.361 34.895 32.500 0.057 0.000 1.227 429 K HN -0.087 nan 8.250 nan 0.000 0.430 430 P HA 0.046 nan 4.420 nan 0.000 0.276 430 P C -0.610 176.861 177.300 0.285 0.000 1.264 430 P CA -0.226 62.982 63.100 0.181 0.000 0.769 430 P CB 0.562 32.275 31.700 0.023 0.000 0.840 431 V N 5.903 126.008 119.914 0.318 0.000 2.328 431 V HA 0.140 4.261 4.120 0.001 0.000 0.278 431 V C 0.593 176.774 176.094 0.146 0.000 1.021 431 V CA -0.896 61.517 62.300 0.189 0.000 0.838 431 V CB 1.221 33.090 31.823 0.076 0.000 0.999 431 V HN 0.427 nan 8.190 nan 0.000 0.447 432 L N 6.712 127.917 121.223 -0.029 0.000 2.360 432 L HA 0.408 4.748 4.340 0.001 0.000 0.276 432 L C 1.204 177.858 176.870 -0.360 0.000 1.121 432 L CA 0.765 55.361 54.840 -0.407 0.000 0.845 432 L CB 0.473 42.316 42.059 -0.360 0.000 1.143 432 L HN 0.477 nan 8.230 nan 0.000 0.452 433 R N 3.022 123.244 120.500 -0.464 0.000 2.250 433 R HA 0.304 4.645 4.340 0.001 0.000 0.194 433 R C -0.040 176.021 176.300 -0.399 0.000 0.927 433 R CA 0.169 55.957 56.100 -0.519 0.000 1.052 433 R CB -0.117 29.547 30.300 -1.060 0.000 1.055 433 R HN 0.806 nan 8.270 nan 0.000 0.537 434 N N -0.142 118.354 118.700 -0.339 0.000 2.745 434 N HA 0.286 5.026 4.740 0.001 0.000 0.256 434 N C -1.608 173.781 175.510 -0.201 0.000 1.268 434 N CA -0.406 52.521 53.050 -0.204 0.000 0.887 434 N CB 1.926 40.346 38.487 -0.111 0.000 1.575 434 N HN -0.180 nan 8.380 nan 0.000 0.496 435 I N 2.953 123.421 120.570 -0.170 0.000 2.498 435 I HA 0.476 4.647 4.170 0.001 0.000 0.290 435 I C -0.579 175.400 176.117 -0.230 0.000 1.032 435 I CA -0.679 60.470 61.300 -0.251 0.000 1.073 435 I CB 2.019 39.910 38.000 -0.182 0.000 1.251 435 I HN 0.382 nan 8.210 nan 0.000 0.426 436 I N 6.278 126.660 120.570 -0.312 0.000 2.474 436 I HA 0.564 4.734 4.170 0.001 0.000 0.294 436 I C -0.751 175.204 176.117 -0.270 0.000 1.005 436 I CA -0.927 60.231 61.300 -0.237 0.000 1.113 436 I CB 2.215 40.086 38.000 -0.214 0.000 1.289 436 I HN 0.152 nan 8.210 nan 0.000 0.436 437 V N 3.628 123.425 119.914 -0.195 0.000 2.735 437 V HA 0.398 4.519 4.120 0.001 0.000 0.310 437 V C 0.190 176.182 176.094 -0.170 0.000 1.061 437 V CA -0.731 61.462 62.300 -0.178 0.000 0.913 437 V CB 2.050 33.794 31.823 -0.132 0.000 1.005 437 V HN 0.924 nan 8.190 nan 0.000 0.428 438 S N 1.885 117.491 115.700 -0.155 0.000 2.617 438 S HA 0.231 4.702 4.470 0.001 0.000 0.255 438 S C 0.370 174.799 174.600 -0.286 0.000 1.318 438 S CA -0.040 58.016 58.200 -0.241 0.000 0.978 438 S CB 0.571 63.728 63.200 -0.073 0.000 0.961 438 S HN 0.916 nan 8.310 nan 0.000 0.582 439 N N -1.455 116.947 118.700 -0.495 0.000 2.261 439 N HA 0.114 4.854 4.740 0.001 0.000 0.241 439 N C -0.133 175.215 175.510 -0.271 0.000 1.374 439 N CA -0.221 52.635 53.050 -0.325 0.000 0.802 439 N CB 0.190 38.493 38.487 -0.307 0.000 1.339 439 N HN 0.769 nan 8.380 nan 0.000 0.498 440 W N 0.903 122.203 121.300 0.001 0.000 2.350 440 W HA -0.130 4.530 4.660 0.001 0.000 0.289 440 W C 2.588 179.119 176.519 0.020 0.000 1.215 440 W CA 1.569 58.925 57.345 0.018 0.000 1.236 440 W CB -0.297 29.181 29.460 0.029 0.000 1.130 440 W HN 0.183 nan 8.180 nan 0.000 0.541 441 T N -1.613 113.059 114.554 0.197 0.000 3.055 441 T HA -0.009 4.341 4.350 0.001 0.000 0.265 441 T C 1.517 176.254 174.700 0.063 0.000 1.111 441 T CA 0.706 62.880 62.100 0.124 0.000 1.118 441 T CB -0.180 68.739 68.868 0.086 0.000 0.909 441 T HN 0.197 nan 8.240 nan 0.000 0.501 442 R N 0.697 121.212 120.500 0.026 0.000 2.397 442 R HA 0.245 4.585 4.340 0.001 0.000 0.241 442 R C 0.072 176.349 176.300 -0.038 0.000 0.914 442 R CA -0.149 55.942 56.100 -0.015 0.000 1.071 442 R CB 0.251 30.529 30.300 -0.037 0.000 1.116 442 R HN 0.312 nan 8.270 nan 0.000 0.524 443 D N 2.281 122.676 120.400 -0.009 0.000 2.325 443 D HA 0.048 4.689 4.640 0.001 0.000 0.251 443 D C -1.439 174.838 176.300 -0.038 0.000 1.196 443 D CA -2.285 51.699 54.000 -0.028 0.000 0.866 443 D CB 1.581 42.419 40.800 0.064 0.000 1.101 443 D HN -0.045 nan 8.370 nan 0.000 0.476 444 P HA -0.142 nan 4.420 nan 0.000 0.225 444 P C 0.754 177.981 177.300 -0.121 0.000 1.148 444 P CA 0.968 63.931 63.100 -0.228 0.000 0.779 444 P CB -0.023 31.432 31.700 -0.408 0.000 0.780 445 Y N -0.120 120.232 120.300 0.086 0.000 2.466 445 Y HA 0.068 4.618 4.550 0.001 0.000 0.272 445 Y C 2.270 178.249 175.900 0.130 0.000 1.169 445 Y CA 0.259 58.418 58.100 0.098 0.000 1.285 445 Y CB 0.249 38.768 38.460 0.099 0.000 1.078 445 Y HN 0.157 nan 8.280 nan 0.000 0.523 446 S N -0.979 114.881 115.700 0.267 0.000 3.084 446 S HA 0.078 4.548 4.470 0.001 0.000 0.262 446 S C 1.285 175.994 174.600 0.182 0.000 1.081 446 S CA 0.039 58.386 58.200 0.246 0.000 0.855 446 S CB 0.033 63.472 63.200 0.399 0.000 0.857 446 S HN 0.397 nan 8.310 nan 0.000 0.449 447 R N 2.249 122.846 120.500 0.162 0.000 3.264 447 R HA -0.224 4.117 4.340 0.001 0.000 0.653 447 R C 1.587 177.954 176.300 0.111 0.000 0.242 447 R CA 1.407 57.571 56.100 0.107 0.000 1.929 447 R CB -2.621 27.706 30.300 0.045 0.000 0.727 447 R HN 1.222 nan 8.270 nan 0.000 0.640 448 G N 0.700 109.535 108.800 0.058 0.000 2.572 448 G HA2 -0.060 3.900 3.960 0.001 0.000 0.547 448 G HA3 -0.060 3.900 3.960 0.001 0.000 0.547 448 G C 0.402 175.385 174.900 0.138 0.000 1.354 448 G CA 2.215 47.349 45.100 0.056 0.000 0.935 448 G HN 1.396 nan 8.290 nan 0.000 0.528 449 A N -2.137 120.827 122.820 0.240 0.000 2.468 449 A HA 0.801 5.122 4.320 0.001 0.000 0.270 449 A C -0.806 176.939 177.584 0.268 0.000 1.217 449 A CA 0.270 52.458 52.037 0.252 0.000 0.908 449 A CB 1.483 20.641 19.000 0.264 0.000 1.423 449 A HN 1.884 nan 8.150 nan 0.000 0.459 450 Y N -0.330 120.048 120.300 0.131 0.000 2.499 450 Y HA 0.669 5.220 4.550 0.000 0.000 0.347 450 Y C -0.462 175.515 175.900 0.128 0.000 0.987 450 Y CA -0.509 57.649 58.100 0.096 0.000 1.044 450 Y CB 2.073 40.585 38.460 0.087 0.000 1.245 450 Y HN 0.578 nan 8.280 nan 0.000 0.461 451 S N 2.820 118.057 115.700 -0.772 0.000 2.570 451 S HA 0.841 5.312 4.470 0.001 0.000 0.286 451 S C -0.788 173.268 174.600 -0.906 0.000 1.099 451 S CA -0.537 57.360 58.200 -0.504 0.000 0.913 451 S CB 1.562 64.673 63.200 -0.149 0.000 1.085 451 S HN 0.981 nan 8.310 nan 0.000 0.480 452 A N 0.599 123.196 122.820 -0.372 0.000 2.386 452 A HA 0.414 4.734 4.320 0.001 0.000 0.246 452 A C 0.461 177.732 177.584 -0.522 0.000 1.089 452 A CA -0.329 51.402 52.037 -0.510 0.000 0.790 452 A CB -0.115 18.436 19.000 -0.749 0.000 1.042 452 A HN 0.990 nan 8.150 nan 0.000 0.497 453 c N 1.907 120.222 118.600 -0.475 0.000 2.303 453 c HA 0.718 5.289 4.570 0.001 0.000 0.341 453 c C -0.811 172.953 174.090 -0.542 0.000 1.244 453 c CA -0.884 55.259 56.329 -0.311 0.000 1.765 453 c CB -2.465 39.970 42.510 -0.126 0.000 2.379 453 c HN 0.449 nan 8.230 nan 0.000 0.530 454 F N 7.640 127.363 119.950 -0.377 0.000 2.480 454 F HA 0.615 5.142 4.527 0.001 0.000 0.329 454 F C -1.473 174.185 175.800 -0.236 0.000 1.091 454 F CA -2.360 55.308 58.000 -0.554 0.000 0.972 454 F CB 1.199 39.840 39.000 -0.597 0.000 1.150 454 F HN 0.481 nan 8.300 nan 0.000 0.467 464 V N 1.596 121.435 119.914 -0.124 0.000 2.261 464 V HA -0.063 4.058 4.120 0.001 0.000 0.246 464 V C 1.770 177.801 176.094 -0.106 0.000 1.047 464 V CA 2.066 64.307 62.300 -0.098 0.000 1.015 464 V CB -0.820 30.952 31.823 -0.085 0.000 0.642 464 V HN 0.623 nan 8.190 nan 0.000 0.446 468 N N 2.340 121.038 118.700 -0.004 0.000 2.415 468 N HA 0.307 5.047 4.740 0.001 0.000 0.176 468 N C 1.024 176.579 175.510 0.074 0.000 1.042 468 N CA 1.614 54.674 53.050 0.017 0.000 0.902 468 N CB 0.554 39.034 38.487 -0.012 0.000 0.986 468 N HN 0.929 nan 8.380 nan 0.000 0.447 469 G N 1.134 110.021 108.800 0.146 0.000 2.846 469 G HA2 -0.288 3.672 3.960 0.001 0.000 0.660 469 G HA3 -0.288 3.672 3.960 0.001 0.000 0.660 469 G C 0.309 175.375 174.900 0.276 0.000 1.464 469 G CA 0.268 45.561 45.100 0.321 0.000 0.891 469 G HN 0.341 nan 8.290 nan 0.000 0.552 470 Q N 0.143 120.192 119.800 0.414 0.000 2.083 470 Q HA 0.223 4.563 4.340 0.001 0.000 0.198 470 Q C 1.112 177.193 176.000 0.134 0.000 0.969 470 Q CA 2.917 58.876 55.803 0.261 0.000 0.838 470 Q CB 0.070 28.972 28.738 0.274 0.000 0.900 470 Q HN 1.118 nan 8.270 nan 0.000 0.436 471 D N -3.940 116.530 120.400 0.116 0.000 2.865 471 D HA 0.066 4.706 4.640 0.001 0.000 0.343 471 D C 0.070 176.415 176.300 0.074 0.000 1.372 471 D CA 0.084 54.128 54.000 0.073 0.000 0.862 471 D CB -0.300 40.530 40.800 0.050 0.000 1.425 471 D HN -0.078 nan 8.370 nan 0.000 0.501 472 S N -1.406 114.330 115.700 0.059 0.000 2.507 472 S HA -0.082 4.389 4.470 0.001 0.000 0.235 472 S C 1.189 175.860 174.600 0.118 0.000 0.988 472 S CA 0.486 58.740 58.200 0.089 0.000 0.944 472 S CB -0.341 62.901 63.200 0.071 0.000 0.762 472 S HN 0.426 nan 8.310 nan 0.000 0.526 473 R N 0.212 120.729 120.500 0.028 0.000 2.221 473 R HA 0.381 4.721 4.340 0.001 0.000 0.195 473 R C -0.008 176.305 176.300 0.023 0.000 0.956 473 R CA 0.170 56.243 56.100 -0.045 0.000 1.064 473 R CB -0.022 30.180 30.300 -0.164 0.000 1.049 473 R HN 0.398 nan 8.270 nan 0.000 0.534 474 I N 3.811 124.390 120.570 0.014 0.000 2.307 474 I HA 0.270 4.440 4.170 0.001 0.000 0.287 474 I C 0.088 176.143 176.117 -0.103 0.000 1.054 474 I CA -0.455 60.815 61.300 -0.051 0.000 1.218 474 I CB 0.513 38.512 38.000 -0.001 0.000 1.398 474 I HN -0.203 nan 8.210 nan 0.000 0.475 475 R N 5.336 125.729 120.500 -0.178 0.000 2.782 475 R HA 0.715 5.055 4.340 0.001 0.000 0.258 475 R C -1.003 175.071 176.300 -0.375 0.000 1.055 475 R CA -0.814 55.213 56.100 -0.121 0.000 1.065 475 R CB 1.433 31.722 30.300 -0.018 0.000 1.172 475 R HN 0.197 nan 8.270 nan 0.000 0.510 476 F N -0.672 119.283 119.950 0.009 0.000 2.565 476 F HA 0.734 5.261 4.527 0.001 0.000 0.313 476 F C 0.067 175.831 175.800 -0.059 0.000 1.091 476 F CA -0.769 57.229 58.000 -0.003 0.000 0.915 476 F CB 2.265 41.255 39.000 -0.017 0.000 1.208 476 F HN 0.623 nan 8.300 nan 0.000 0.453 477 A N 1.078 123.972 122.820 0.123 0.000 2.569 477 A HA 1.003 5.323 4.320 0.001 0.000 0.290 477 A C -0.373 177.221 177.584 0.017 0.000 1.136 477 A CA -0.335 51.714 52.037 0.020 0.000 0.710 477 A CB 1.718 20.724 19.000 0.010 0.000 1.303 477 A HN 1.727 nan 8.150 nan 0.000 0.413 478 G N -0.630 108.167 108.800 -0.005 0.000 2.347 478 G HA2 0.363 4.324 3.960 0.001 0.000 0.477 478 G HA3 0.363 4.324 3.960 0.001 0.000 0.477 478 G C 0.033 174.956 174.900 0.039 0.000 1.349 478 G CA 0.367 45.522 45.100 0.091 0.000 1.000 478 G HN 1.564 nan 8.290 nan 0.000 0.605 479 E N -0.855 119.434 120.200 0.149 0.000 2.333 479 E HA -0.182 4.168 4.350 0.001 0.000 0.198 479 E C 1.405 178.043 176.600 0.062 0.000 1.007 479 E CA 1.801 58.244 56.400 0.071 0.000 0.845 479 E CB -0.252 29.479 29.700 0.051 0.000 0.766 479 E HN 0.780 nan 8.360 nan 0.000 0.507 480 H N 0.163 119.208 119.070 -0.043 0.000 2.520 480 H HA 0.194 4.750 4.556 0.001 0.000 0.284 480 H C 0.797 176.070 175.328 -0.092 0.000 1.037 480 H CA 0.819 56.818 56.048 -0.083 0.000 1.168 480 H CB -0.039 29.676 29.762 -0.079 0.000 1.497 480 H HN 0.265 nan 8.280 nan 0.000 0.547 481 T N -2.144 112.173 114.554 -0.395 0.000 3.084 481 T HA 0.381 4.732 4.350 0.001 0.000 0.270 481 T C 0.412 175.013 174.700 -0.166 0.000 1.008 481 T CA -0.330 61.576 62.100 -0.323 0.000 0.900 481 T CB 0.084 68.755 68.868 -0.328 0.000 1.084 481 T HN 0.293 nan 8.240 nan 0.000 0.538 485 G N 2.136 110.924 108.800 -0.020 0.000 2.132 485 G HA2 0.015 3.975 3.960 0.001 0.000 0.228 485 G HA3 0.015 3.975 3.960 0.001 0.000 0.228 485 G C 0.568 175.287 174.900 -0.301 0.000 1.000 485 G CA 0.366 45.196 45.100 -0.450 0.000 0.693 485 G HN 1.037 nan 8.290 nan 0.000 0.515 486 A N -0.123 122.625 122.820 -0.121 0.000 2.567 486 A HA 0.593 4.913 4.320 0.001 0.000 0.240 486 A C 2.118 179.681 177.584 -0.035 0.000 1.053 486 A CA 1.937 53.927 52.037 -0.079 0.000 0.755 486 A CB -0.179 18.764 19.000 -0.095 0.000 0.978 486 A HN 2.414 nan 8.150 nan 0.000 0.507 487 G N 0.907 109.674 108.800 -0.054 0.000 2.155 487 G HA2 -0.263 3.697 3.960 0.001 0.000 0.257 487 G HA3 -0.263 3.697 3.960 0.001 0.000 0.257 487 G C 0.298 175.145 174.900 -0.089 0.000 0.983 487 G CA 0.431 45.491 45.100 -0.067 0.000 0.676 487 G HN 1.260 nan 8.290 nan 0.000 0.528 488 c N -0.747 117.770 118.600 -0.139 0.000 2.470 488 c HA 0.836 5.406 4.570 0.001 0.000 0.341 488 c C 2.105 176.133 174.090 -0.103 0.000 1.190 488 c CA 0.026 56.268 56.329 -0.146 0.000 1.904 488 c CB 1.299 43.547 42.510 -0.437 0.000 2.354 488 c HN 0.831 nan 8.230 nan 0.000 0.509 489 A N 0.788 123.609 122.820 0.001 0.000 1.933 489 A HA -0.151 4.169 4.320 0.001 0.000 0.218 489 A C 1.748 179.446 177.584 0.189 0.000 1.175 489 A CA 1.980 54.041 52.037 0.041 0.000 0.628 489 A CB -0.809 18.168 19.000 -0.039 0.000 0.814 489 A HN 1.092 nan 8.150 nan 0.000 0.444 490 Y N -1.039 119.370 120.300 0.182 0.000 2.439 490 Y HA 0.248 4.798 4.550 0.000 0.000 0.292 490 Y C 2.029 178.116 175.900 0.312 0.000 1.130 490 Y CA 0.391 58.626 58.100 0.224 0.000 1.254 490 Y CB -1.052 37.487 38.460 0.132 0.000 1.000 490 Y HN 0.066 nan 8.280 nan 0.000 0.554 491 G N 0.785 109.467 108.800 -0.197 0.000 2.394 491 G HA2 -0.133 3.828 3.960 0.001 0.000 0.214 491 G HA3 -0.133 3.828 3.960 0.001 0.000 0.214 491 G C 1.837 176.779 174.900 0.070 0.000 1.176 491 G CA 0.944 45.979 45.100 -0.109 0.000 0.786 491 G HN 0.602 nan 8.290 nan 0.000 0.533 492 A N 0.144 123.012 122.820 0.080 0.000 1.908 492 A HA -0.090 4.230 4.320 0.001 0.000 0.218 492 A C 2.149 179.845 177.584 0.186 0.000 1.181 492 A CA 1.684 53.788 52.037 0.111 0.000 0.627 492 A CB -0.847 18.216 19.000 0.105 0.000 0.818 492 A HN 0.574 nan 8.150 nan 0.000 0.445 493 W N 0.906 122.252 121.300 0.076 0.000 2.333 493 W HA -0.243 4.418 4.660 0.001 0.000 0.316 493 W C 2.079 178.659 176.519 0.102 0.000 1.215 493 W CA 2.360 59.772 57.345 0.111 0.000 1.278 493 W CB -0.174 29.388 29.460 0.171 0.000 1.154 493 W HN 0.407 nan 8.180 nan 0.000 0.486 494 E N 0.508 120.920 120.200 0.353 0.000 2.077 494 E HA -0.219 4.131 4.350 0.001 0.000 0.193 494 E C 2.304 178.883 176.600 -0.035 0.000 0.989 494 E CA 2.455 58.918 56.400 0.105 0.000 0.800 494 E CB -0.706 29.190 29.700 0.327 0.000 0.746 494 E HN 0.286 nan 8.360 nan 0.000 0.452 495 S N -0.933 114.775 115.700 0.014 0.000 2.399 495 S HA -0.071 4.399 4.470 0.001 0.000 0.231 495 S C 2.192 176.755 174.600 -0.061 0.000 1.022 495 S CA 1.020 59.205 58.200 -0.024 0.000 0.983 495 S CB -0.871 62.318 63.200 -0.019 0.000 0.803 495 S HN 0.359 nan 8.310 nan 0.000 0.480 496 G N 1.792 110.539 108.800 -0.088 0.000 2.394 496 G HA2 -0.130 3.830 3.960 0.001 0.000 0.214 496 G HA3 -0.130 3.830 3.960 0.001 0.000 0.214 496 G C 1.536 176.333 174.900 -0.171 0.000 1.176 496 G CA 0.529 45.561 45.100 -0.114 0.000 0.786 496 G HN 0.550 nan 8.290 nan 0.000 0.533 497 R N 0.367 120.698 120.500 -0.282 0.000 2.105 497 R HA -0.034 4.306 4.340 0.001 0.000 0.239 497 R C 2.548 178.748 176.300 -0.167 0.000 1.135 497 R CA 1.465 57.394 56.100 -0.285 0.000 0.967 497 R CB -0.308 29.720 30.300 -0.452 0.000 0.861 497 R HN 0.341 nan 8.270 nan 0.000 0.442 498 R N 0.365 120.787 120.500 -0.130 0.000 2.082 498 R HA -0.161 4.179 4.340 0.001 0.000 0.234 498 R C 1.758 178.012 176.300 -0.076 0.000 1.136 498 R CA 1.933 57.985 56.100 -0.080 0.000 0.935 498 R CB -0.155 30.114 30.300 -0.051 0.000 0.842 498 R HN 0.226 nan 8.270 nan 0.000 0.430 499 E N 0.347 120.502 120.200 -0.075 0.000 2.077 499 E HA -0.154 4.197 4.350 0.001 0.000 0.193 499 E C 1.893 178.430 176.600 -0.104 0.000 0.989 499 E CA 1.303 57.658 56.400 -0.074 0.000 0.800 499 E CB -0.350 29.315 29.700 -0.059 0.000 0.746 499 E HN 0.497 nan 8.360 nan 0.000 0.452 500 A N 0.814 123.569 122.820 -0.108 0.000 1.902 500 A HA -0.152 4.169 4.320 0.001 0.000 0.217 500 A C 2.461 179.977 177.584 -0.113 0.000 1.181 500 A CA 2.101 54.070 52.037 -0.112 0.000 0.623 500 A CB -0.911 18.031 19.000 -0.096 0.000 0.818 500 A HN 0.251 nan 8.150 nan 0.000 0.443 501 T N -0.709 113.784 114.554 -0.100 0.000 2.788 501 T HA -0.137 4.213 4.350 0.001 0.000 0.268 501 T C 2.029 176.673 174.700 -0.094 0.000 1.044 501 T CA 1.473 63.521 62.100 -0.086 0.000 1.139 501 T CB -0.240 68.585 68.868 -0.072 0.000 0.867 501 T HN 0.625 nan 8.240 nan 0.000 0.454 502 R N 0.774 121.214 120.500 -0.100 0.000 2.081 502 R HA -0.007 4.333 4.340 0.001 0.000 0.235 502 R C 2.270 178.468 176.300 -0.169 0.000 1.131 502 R CA 1.401 57.439 56.100 -0.104 0.000 0.960 502 R CB -0.383 29.867 30.300 -0.083 0.000 0.856 502 R HN 0.376 nan 8.270 nan 0.000 0.436 503 I N 1.040 121.462 120.570 -0.247 0.000 2.353 503 I HA -0.205 3.966 4.170 0.001 0.000 0.248 503 I C 2.475 178.406 176.117 -0.310 0.000 1.119 503 I CA 1.252 62.288 61.300 -0.441 0.000 1.417 503 I CB -0.247 37.423 38.000 -0.550 0.000 1.078 503 I HN 0.337 nan 8.210 nan 0.000 0.421 504 S N 0.338 115.926 115.700 -0.186 0.000 2.382 504 S HA -0.200 4.271 4.470 0.001 0.000 0.228 504 S C 1.636 176.181 174.600 -0.091 0.000 1.027 504 S CA 1.276 59.407 58.200 -0.115 0.000 0.991 504 S CB -0.464 62.693 63.200 -0.071 0.000 0.823 504 S HN 0.346 nan 8.310 nan 0.000 0.469 505 D N 1.974 122.321 120.400 -0.089 0.000 2.117 505 D HA -0.001 4.640 4.640 0.001 0.000 0.197 505 D C 2.023 178.290 176.300 -0.055 0.000 0.987 505 D CA 1.054 55.018 54.000 -0.059 0.000 0.829 505 D CB -0.454 40.316 40.800 -0.051 0.000 0.961 505 D HN 0.378 nan 8.370 nan 0.000 0.460 506 L N 0.256 121.429 121.223 -0.083 0.000 2.017 506 L HA -0.151 4.189 4.340 0.001 0.000 0.208 506 L C 2.619 179.477 176.870 -0.020 0.000 1.073 506 L CA 0.716 55.527 54.840 -0.049 0.000 0.745 506 L CB -0.389 41.624 42.059 -0.077 0.000 0.894 506 L HN 0.045 nan 8.230 nan 0.000 0.432 507 L N -0.402 120.787 121.223 -0.055 0.000 2.083 507 L HA -0.222 4.118 4.340 0.001 0.000 0.209 507 L C 2.609 179.479 176.870 0.000 0.000 1.083 507 L CA 1.366 56.202 54.840 -0.008 0.000 0.752 507 L CB -0.389 41.652 42.059 -0.029 0.000 0.899 507 L HN 0.225 nan 8.230 nan 0.000 0.433 508 K N -0.048 120.343 120.400 -0.014 0.000 2.148 508 K HA -0.096 4.224 4.320 0.001 0.000 0.204 508 K C 2.019 178.619 176.600 0.000 0.000 1.050 508 K CA 0.988 57.271 56.287 -0.006 0.000 0.942 508 K CB -0.064 32.428 32.500 -0.013 0.000 0.724 508 K HN 0.268 nan 8.250 nan 0.000 0.446 509 L N 0.953 122.176 121.223 0.000 0.000 2.291 509 L HA -0.102 4.238 4.340 0.001 0.000 0.214 509 L C 1.858 178.736 176.870 0.013 0.000 1.120 509 L CA 0.861 55.705 54.840 0.006 0.000 0.799 509 L CB -0.287 41.775 42.059 0.005 0.000 0.925 509 L HN 0.207 nan 8.230 nan 0.000 0.446 510 E N -0.657 119.555 120.200 0.020 0.000 2.331 510 E HA -0.133 4.218 4.350 0.001 0.000 0.199 510 E C 0.550 177.161 176.600 0.018 0.000 1.008 510 E CA 0.807 57.223 56.400 0.025 0.000 0.843 510 E CB -0.148 29.574 29.700 0.037 0.000 0.761 510 E HN 0.749 nan 8.360 nan 0.000 0.507 511 H N 0.000 119.079 119.070 0.015 0.000 2.539 511 H HA 0.000 4.556 4.556 0.001 0.000 0.296 511 H CA 0.000 56.055 56.048 0.012 0.000 1.023 511 H CB 0.000 nan 29.762 nan 0.000 1.292 511 H HN 0.000 nan 8.280 nan 0.000 0.496