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 2zyj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPLSWSEAF GKGAGRIQAS TIRELLKLTQ RPGILSFAGG LPAPELFPKE DATA SEQUENCE EAAEAAARIL REKGEVALQY SPTEGYAPLR AFVAEWIGVR PEEVLITTGS DATA SEQUENCE QQALDLVGKV FLDEGSPVLL EAPSYMGAIQ AFRLQGPRFL TVPAGEEGPD DATA SEQUENCE LDALEEVLKR ERPRFLYLIP SFQNPTGGLT PLPARKRLLQ MVMERGLVVV DATA SEQUENCE EDDAYRELYF GEARLPSLFE LAREAGYPGV IYLGSFSKVL SPGLRVAFAV DATA SEQUENCE AHPEALQKLV QAKQGADLHT PMLNQMLVHE LLKEGFSERL ERVRRVYREK DATA SEQUENCE AQAMLHALDR EVPKEVRYTR PKGGMFVWME LPKGLSAEGL FRRALEENVA DATA SEQUENCE FVPGGPFFAN GGGENTLRLS YATLDREGIA EGVRRLGRAL KGLLALV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 K N 5.107 125.477 120.400 -0.051 0.000 2.436 2 K HA 0.235 4.553 4.320 -0.002 0.000 0.282 2 K C -1.876 174.675 176.600 -0.083 0.000 1.044 2 K CA -0.763 55.486 56.287 -0.062 0.000 1.028 2 K CB 0.476 32.938 32.500 -0.064 0.000 0.919 2 K HN 0.294 nan 8.250 nan 0.000 0.474 3 P HA -0.054 nan 4.420 nan 0.000 0.266 3 P C -0.886 176.318 177.300 -0.160 0.000 1.195 3 P CA -0.401 62.635 63.100 -0.107 0.000 0.768 3 P CB 0.523 32.171 31.700 -0.088 0.000 0.838 4 L N 2.233 123.326 121.223 -0.217 0.000 2.276 4 L HA 0.386 4.725 4.340 -0.002 0.000 0.286 4 L C 0.075 176.705 176.870 -0.401 0.000 1.061 4 L CA 0.157 54.781 54.840 -0.360 0.000 0.807 4 L CB 0.963 42.732 42.059 -0.483 0.000 1.177 4 L HN 0.412 nan 8.230 nan 0.000 0.429 5 S N 4.396 119.855 115.700 -0.400 0.000 2.566 5 S HA 0.272 4.741 4.470 -0.002 0.000 0.324 5 S C 0.510 174.853 174.600 -0.430 0.000 1.081 5 S CA -0.616 57.391 58.200 -0.322 0.000 1.105 5 S CB 0.277 63.368 63.200 -0.181 0.000 0.981 5 S HN 0.727 nan 8.310 nan 0.000 0.464 6 W N 3.095 124.205 121.300 -0.317 0.000 2.338 6 W HA -0.111 4.547 4.660 -0.003 0.000 0.304 6 W C 2.631 178.528 176.519 -1.037 0.000 1.212 6 W CA 1.208 58.140 57.345 -0.689 0.000 1.264 6 W CB -0.410 28.685 29.460 -0.609 0.000 1.142 6 W HN 0.619 nan 8.180 nan 0.000 0.512 7 S N -0.115 115.409 115.700 -0.294 0.000 2.387 7 S HA -0.260 4.209 4.470 -0.002 0.000 0.230 7 S C 1.541 176.100 174.600 -0.068 0.000 1.035 7 S CA 1.881 60.028 58.200 -0.088 0.000 1.014 7 S CB -0.333 62.891 63.200 0.039 0.000 0.836 7 S HN 0.263 nan 8.310 nan 0.000 0.466 8 E N 1.006 121.128 120.200 -0.130 0.000 2.170 8 E HA 0.162 4.511 4.350 -0.002 0.000 0.191 8 E C 1.987 178.533 176.600 -0.090 0.000 0.981 8 E CA 0.825 57.174 56.400 -0.085 0.000 0.830 8 E CB -0.292 29.348 29.700 -0.100 0.000 0.775 8 E HN 0.409 nan 8.360 nan 0.000 0.470 9 A N 0.191 122.893 122.820 -0.197 0.000 1.930 9 A HA -0.015 4.303 4.320 -0.002 0.000 0.217 9 A C 0.368 178.002 177.584 0.083 0.000 1.175 9 A CA 0.407 52.368 52.037 -0.128 0.000 0.627 9 A CB -0.583 18.261 19.000 -0.260 0.000 0.815 9 A HN 0.195 nan 8.150 nan 0.000 0.443 10 F N 0.387 120.422 119.950 0.142 0.000 2.595 10 F HA 0.391 4.917 4.527 -0.002 0.000 0.359 10 F C 1.477 177.320 175.800 0.072 0.000 1.147 10 F CA -0.335 57.738 58.000 0.121 0.000 1.341 10 F CB -0.332 38.736 39.000 0.113 0.000 1.104 10 F HN 0.169 nan 8.300 nan 0.000 0.603 11 G N 2.152 111.110 108.800 0.264 0.000 2.621 11 G HA2 0.155 4.114 3.960 -0.002 0.000 0.271 11 G HA3 0.155 4.114 3.960 -0.002 0.000 0.271 11 G C 0.796 175.766 174.900 0.116 0.000 1.236 11 G CA -0.576 44.610 45.100 0.144 0.000 0.958 11 G HN 0.660 nan 8.290 nan 0.000 0.512 12 K N -0.315 120.130 120.400 0.075 0.000 2.097 12 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 12 K C 2.676 179.299 176.600 0.038 0.000 1.049 12 K CA 1.180 57.501 56.287 0.056 0.000 0.933 12 K CB -0.337 32.187 32.500 0.040 0.000 0.717 12 K HN 0.510 nan 8.250 nan 0.000 0.442 13 G N 1.392 110.209 108.800 0.028 0.000 2.513 13 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.219 13 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.219 13 G C 1.603 176.488 174.900 -0.026 0.000 1.160 13 G CA 1.249 46.352 45.100 0.004 0.000 0.767 13 G HN 0.389 nan 8.290 nan 0.000 0.571 14 A N 0.759 123.551 122.820 -0.047 0.000 1.986 14 A HA 0.094 4.413 4.320 -0.002 0.000 0.220 14 A C 2.701 180.227 177.584 -0.097 0.000 1.171 14 A CA 2.169 54.111 52.037 -0.158 0.000 0.640 14 A CB -1.034 17.787 19.000 -0.299 0.000 0.811 14 A HN 0.667 nan 8.150 nan 0.000 0.451 15 G N -0.817 107.978 108.800 -0.008 0.000 2.470 15 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.220 15 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.220 15 G C 1.631 176.530 174.900 -0.002 0.000 1.121 15 G CA 0.748 45.855 45.100 0.013 0.000 0.766 15 G HN 0.611 nan 8.290 nan 0.000 0.553 16 R N -0.612 119.884 120.500 -0.007 0.000 2.300 16 R HA 0.277 4.616 4.340 -0.002 0.000 0.199 16 R C 0.181 176.468 176.300 -0.021 0.000 0.920 16 R CA -0.191 55.911 56.100 0.003 0.000 1.046 16 R CB 0.258 30.570 30.300 0.020 0.000 0.984 16 R HN 0.306 nan 8.270 nan 0.000 0.493 17 I N 2.116 122.652 120.570 -0.056 0.000 2.352 17 I HA 0.068 4.237 4.170 -0.002 0.000 0.290 17 I C -0.161 175.905 176.117 -0.085 0.000 1.036 17 I CA 0.172 61.422 61.300 -0.085 0.000 1.336 17 I CB 0.981 38.901 38.000 -0.132 0.000 1.407 17 I HN 0.018 nan 8.210 nan 0.000 0.497 18 Q N 4.560 124.311 119.800 -0.082 0.000 2.456 18 Q HA 0.688 5.027 4.340 -0.002 0.000 0.283 18 Q C -0.752 175.191 176.000 -0.095 0.000 1.084 18 Q CA -1.046 54.708 55.803 -0.081 0.000 0.801 18 Q CB 2.248 30.942 28.738 -0.074 0.000 1.434 18 Q HN 0.732 nan 8.270 nan 0.000 0.419 19 A N 1.169 123.935 122.820 -0.090 0.000 2.483 19 A HA 0.307 4.625 4.320 -0.002 0.000 0.238 19 A C 0.096 177.608 177.584 -0.120 0.000 1.070 19 A CA 0.014 51.994 52.037 -0.095 0.000 0.770 19 A CB 0.477 19.429 19.000 -0.080 0.000 1.008 19 A HN 0.510 nan 8.150 nan 0.000 0.497 20 S N 0.803 116.428 115.700 -0.126 0.000 2.489 20 S HA 0.302 4.771 4.470 -0.002 0.000 0.277 20 S C 1.505 176.024 174.600 -0.136 0.000 1.230 20 S CA 0.020 58.125 58.200 -0.159 0.000 1.053 20 S CB 0.394 63.502 63.200 -0.153 0.000 0.955 20 S HN 1.087 nan 8.310 nan 0.000 0.488 21 T N 3.874 118.326 114.554 -0.170 0.000 2.867 21 T HA -0.046 4.303 4.350 -0.002 0.000 0.268 21 T C 1.818 176.464 174.700 -0.089 0.000 1.057 21 T CA 0.978 62.991 62.100 -0.144 0.000 1.136 21 T CB -0.517 68.239 68.868 -0.186 0.000 0.874 21 T HN 0.667 nan 8.240 nan 0.000 0.466 22 I N 0.973 121.490 120.570 -0.088 0.000 2.163 22 I HA -0.183 3.986 4.170 -0.002 0.000 0.243 22 I C 3.173 179.307 176.117 0.028 0.000 1.085 22 I CA 1.320 62.625 61.300 0.009 0.000 1.347 22 I CB -0.297 37.731 38.000 0.046 0.000 1.044 22 I HN 0.146 nan 8.210 nan 0.000 0.408 23 R N 0.598 121.095 120.500 -0.004 0.000 2.081 23 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 23 R C 2.070 178.371 176.300 0.002 0.000 1.131 23 R CA 1.095 57.198 56.100 0.005 0.000 0.960 23 R CB -0.531 29.758 30.300 -0.019 0.000 0.856 23 R HN 0.430 nan 8.270 nan 0.000 0.436 24 E N 0.937 121.125 120.200 -0.019 0.000 2.106 24 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 24 E C 2.214 178.821 176.600 0.012 0.000 0.984 24 E CA 0.607 56.998 56.400 -0.014 0.000 0.806 24 E CB -0.184 29.494 29.700 -0.036 0.000 0.750 24 E HN 0.301 nan 8.360 nan 0.000 0.458 25 L N 0.559 121.796 121.223 0.023 0.000 2.201 25 L HA -0.158 4.180 4.340 -0.002 0.000 0.212 25 L C 2.388 179.301 176.870 0.073 0.000 1.105 25 L CA 0.183 55.062 54.840 0.064 0.000 0.775 25 L CB -0.266 41.846 42.059 0.089 0.000 0.913 25 L HN 0.128 nan 8.230 nan 0.000 0.440 26 L N 0.146 121.407 121.223 0.063 0.000 2.127 26 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 26 L C 2.386 179.285 176.870 0.048 0.000 1.089 26 L CA 1.765 56.643 54.840 0.063 0.000 0.757 26 L CB -0.549 41.546 42.059 0.061 0.000 0.899 26 L HN 0.152 nan 8.230 nan 0.000 0.434 27 K N -0.914 119.509 120.400 0.038 0.000 2.152 27 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 27 K C 2.044 178.663 176.600 0.031 0.000 1.048 27 K CA 1.735 58.039 56.287 0.029 0.000 0.933 27 K CB -0.252 32.261 32.500 0.021 0.000 0.721 27 K HN 0.435 nan 8.250 nan 0.000 0.447 28 L N 0.697 121.945 121.223 0.042 0.000 2.145 28 L HA -0.089 4.250 4.340 -0.002 0.000 0.201 28 L C 2.473 179.364 176.870 0.033 0.000 1.075 28 L CA 1.449 56.313 54.840 0.040 0.000 0.773 28 L CB -0.445 41.651 42.059 0.062 0.000 0.936 28 L HN 0.207 nan 8.230 nan 0.000 0.451 29 T N -2.488 112.093 114.554 0.046 0.000 2.995 29 T HA -0.218 4.131 4.350 -0.002 0.000 0.269 29 T C 1.686 176.404 174.700 0.030 0.000 1.091 29 T CA 1.102 63.226 62.100 0.039 0.000 1.128 29 T CB -0.372 68.533 68.868 0.062 0.000 0.891 29 T HN 0.696 nan 8.240 nan 0.000 0.492 30 Q N 0.558 120.379 119.800 0.035 0.000 2.451 30 Q HA 0.142 4.480 4.340 -0.002 0.000 0.206 30 Q C 0.688 176.701 176.000 0.022 0.000 0.947 30 Q CA -0.281 55.542 55.803 0.033 0.000 0.937 30 Q CB -0.173 28.589 28.738 0.040 0.000 1.025 30 Q HN 0.425 nan 8.270 nan 0.000 0.511 31 R N 2.123 122.634 120.500 0.017 0.000 2.490 31 R HA 0.280 4.618 4.340 -0.002 0.000 0.280 31 R C -2.309 173.994 176.300 0.005 0.000 1.077 31 R CA -1.799 54.308 56.100 0.010 0.000 1.065 31 R CB -0.022 30.282 30.300 0.008 0.000 1.003 31 R HN 0.145 nan 8.270 nan 0.000 0.470 32 P HA 0.036 nan 4.420 nan 0.000 0.269 32 P C 0.614 177.910 177.300 -0.006 0.000 1.215 32 P CA 0.451 63.550 63.100 -0.001 0.000 0.780 32 P CB 0.758 32.458 31.700 0.001 0.000 0.898 33 G N 1.130 109.924 108.800 -0.010 0.000 2.299 33 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.237 33 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.237 33 G C 0.163 175.051 174.900 -0.020 0.000 1.027 33 G CA -0.401 44.691 45.100 -0.013 0.000 0.619 33 G HN 0.486 nan 8.290 nan 0.000 0.513 34 I N 2.123 122.680 120.570 -0.023 0.000 2.496 34 I HA 0.306 4.475 4.170 -0.002 0.000 0.285 34 I C 0.889 176.973 176.117 -0.055 0.000 1.080 34 I CA -0.210 61.071 61.300 -0.032 0.000 1.404 34 I CB 0.956 38.943 38.000 -0.022 0.000 1.403 34 I HN 0.077 nan 8.210 nan 0.000 0.539 35 L N 5.723 126.900 121.223 -0.076 0.000 2.268 35 L HA 0.199 4.537 4.340 -0.002 0.000 0.289 35 L C 0.550 177.276 176.870 -0.239 0.000 1.064 35 L CA -0.070 54.669 54.840 -0.170 0.000 0.824 35 L CB 0.947 42.915 42.059 -0.152 0.000 1.202 35 L HN 0.572 nan 8.230 nan 0.000 0.433 36 S N 3.256 118.803 115.700 -0.255 0.000 2.422 36 S HA 0.451 4.919 4.470 -0.002 0.000 0.298 36 S C 0.031 174.480 174.600 -0.252 0.000 1.118 36 S CA -0.494 57.618 58.200 -0.146 0.000 1.083 36 S CB 0.176 63.361 63.200 -0.024 0.000 0.971 36 S HN 0.428 nan 8.310 nan 0.000 0.478 37 F N 3.654 123.711 119.950 0.178 0.000 2.837 37 F HA 0.417 4.942 4.527 -0.003 0.000 0.298 37 F C 1.217 177.177 175.800 0.268 0.000 1.161 37 F CA -0.364 57.764 58.000 0.213 0.000 1.353 37 F CB 0.005 39.144 39.000 0.232 0.000 0.951 37 F HN 0.690 nan 8.300 nan 0.000 0.508 38 A N 0.441 123.469 122.820 0.346 0.000 3.272 38 A HA 0.588 4.906 4.320 -0.002 0.000 0.201 38 A C 1.512 179.292 177.584 0.327 0.000 2.039 38 A CA 0.357 52.595 52.037 0.336 0.000 0.955 38 A CB -1.160 17.991 19.000 0.252 0.000 1.292 38 A HN 0.280 nan 8.150 nan 0.000 0.453 39 G N -0.855 108.101 108.800 0.259 0.000 2.554 39 G HA2 0.402 4.360 3.960 -0.002 0.000 0.238 39 G HA3 0.402 4.360 3.960 -0.002 0.000 0.238 39 G C 0.570 175.651 174.900 0.302 0.000 1.259 39 G CA 0.144 45.411 45.100 0.277 0.000 0.843 39 G HN 1.089 nan 8.290 nan 0.000 0.582 40 G N 0.228 109.253 108.800 0.376 0.000 3.008 40 G HA2 0.383 4.341 3.960 -0.002 0.000 0.272 40 G HA3 0.383 4.341 3.960 -0.002 0.000 0.272 40 G C -0.157 174.824 174.900 0.135 0.000 0.764 40 G CA -0.360 44.889 45.100 0.248 0.000 2.029 40 G HN 0.323 nan 8.290 nan 0.000 0.587 41 L N 2.736 124.028 121.223 0.116 0.000 2.272 41 L HA 0.387 4.725 4.340 -0.002 0.000 0.289 41 L C -1.950 174.974 176.870 0.089 0.000 1.032 41 L CA -1.812 53.102 54.840 0.123 0.000 0.810 41 L CB 1.957 44.095 42.059 0.132 0.000 1.205 41 L HN 0.125 nan 8.230 nan 0.000 0.422 42 P HA 0.054 nan 4.420 nan 0.000 0.268 42 P C -0.761 176.499 177.300 -0.066 0.000 1.208 42 P CA -0.352 62.803 63.100 0.090 0.000 0.777 42 P CB 0.500 32.239 31.700 0.064 0.000 0.875 43 A N 4.518 127.315 122.820 -0.037 0.000 2.522 43 A HA 0.181 4.500 4.320 -0.002 0.000 0.256 43 A C -1.315 176.001 177.584 -0.447 0.000 1.086 43 A CA -0.599 51.337 52.037 -0.168 0.000 0.763 43 A CB -0.915 17.990 19.000 -0.158 0.000 1.024 43 A HN 0.422 nan 8.150 nan 0.000 0.502 44 P HA -0.202 nan 4.420 nan 0.000 0.219 44 P C 1.102 178.256 177.300 -0.244 0.000 1.146 44 P CA 1.688 64.561 63.100 -0.378 0.000 0.808 44 P CB 0.108 31.794 31.700 -0.023 0.000 0.779 45 E N -0.622 119.468 120.200 -0.183 0.000 2.265 45 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 45 E C 1.347 177.874 176.600 -0.121 0.000 0.996 45 E CA 0.901 57.234 56.400 -0.111 0.000 0.832 45 E CB -1.124 28.515 29.700 -0.102 0.000 0.756 45 E HN 0.152 nan 8.360 nan 0.000 0.491 46 L N 0.130 121.218 121.223 -0.226 0.000 2.554 46 L HA 0.140 4.479 4.340 -0.002 0.000 0.226 46 L C -0.050 176.801 176.870 -0.030 0.000 1.137 46 L CA 0.327 55.074 54.840 -0.156 0.000 0.863 46 L CB -0.202 41.740 42.059 -0.194 0.000 0.985 46 L HN 0.063 nan 8.230 nan 0.000 0.451 47 F N 2.089 122.050 119.950 0.020 0.000 2.502 47 F HA 0.189 4.714 4.527 -0.003 0.000 0.371 47 F C -1.355 174.449 175.800 0.007 0.000 1.083 47 F CA -3.112 54.900 58.000 0.021 0.000 1.174 47 F CB -0.394 38.618 39.000 0.020 0.000 1.096 47 F HN 0.012 nan 8.300 nan 0.000 0.545 48 P HA 0.041 nan 4.420 nan 0.000 0.226 48 P C 0.455 177.794 177.300 0.064 0.000 1.783 48 P CA -0.111 63.047 63.100 0.096 0.000 0.980 48 P CB -0.117 31.624 31.700 0.068 0.000 1.967 49 K N 0.768 121.214 120.400 0.076 0.000 2.057 49 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 49 K C 1.214 177.819 176.600 0.008 0.000 1.050 49 K CA 1.242 57.549 56.287 0.034 0.000 0.935 49 K CB -0.314 32.214 32.500 0.046 0.000 0.715 49 K HN 0.002 nan 8.250 nan 0.000 0.439 50 E N 1.617 121.825 120.200 0.013 0.000 2.038 50 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 50 E C 2.044 178.639 176.600 -0.008 0.000 1.000 50 E CA 2.079 58.480 56.400 0.001 0.000 0.803 50 E CB -0.121 29.581 29.700 0.004 0.000 0.750 50 E HN 0.594 nan 8.360 nan 0.000 0.448 51 E N 0.736 120.932 120.200 -0.006 0.000 2.150 51 E HA -0.125 4.223 4.350 -0.002 0.000 0.193 51 E C 2.153 178.734 176.600 -0.031 0.000 0.985 51 E CA 1.012 57.401 56.400 -0.018 0.000 0.814 51 E CB -0.248 29.443 29.700 -0.015 0.000 0.752 51 E HN 0.243 nan 8.360 nan 0.000 0.466 52 A N 2.216 125.019 122.820 -0.029 0.000 1.902 52 A HA -0.027 4.291 4.320 -0.002 0.000 0.217 52 A C 2.546 180.100 177.584 -0.049 0.000 1.181 52 A CA 1.766 53.775 52.037 -0.048 0.000 0.623 52 A CB -0.717 18.253 19.000 -0.051 0.000 0.818 52 A HN 0.334 nan 8.150 nan 0.000 0.443 53 A N -0.329 122.469 122.820 -0.038 0.000 1.865 53 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 53 A C 2.096 179.659 177.584 -0.035 0.000 1.191 53 A CA 1.995 54.010 52.037 -0.036 0.000 0.623 53 A CB -0.611 18.373 19.000 -0.026 0.000 0.826 53 A HN 0.532 nan 8.150 nan 0.000 0.444 54 E N 0.346 120.527 120.200 -0.031 0.000 2.070 54 E HA -0.215 4.133 4.350 -0.002 0.000 0.197 54 E C 2.238 178.816 176.600 -0.038 0.000 1.004 54 E CA 1.646 58.028 56.400 -0.031 0.000 0.805 54 E CB -0.435 29.249 29.700 -0.026 0.000 0.744 54 E HN 0.467 nan 8.360 nan 0.000 0.451 55 A N 1.291 124.083 122.820 -0.047 0.000 1.877 55 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 55 A C 2.495 180.042 177.584 -0.061 0.000 1.186 55 A CA 2.447 54.449 52.037 -0.058 0.000 0.620 55 A CB -0.869 18.087 19.000 -0.075 0.000 0.822 55 A HN 0.390 nan 8.150 nan 0.000 0.443 56 A N -0.072 122.711 122.820 -0.063 0.000 1.883 56 A HA 0.084 4.403 4.320 -0.002 0.000 0.217 56 A C 2.538 180.089 177.584 -0.055 0.000 1.186 56 A CA 2.453 54.451 52.037 -0.065 0.000 0.624 56 A CB -1.134 17.828 19.000 -0.063 0.000 0.822 56 A HN 1.126 nan 8.150 nan 0.000 0.444 57 A N -0.526 122.267 122.820 -0.045 0.000 1.902 57 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 57 A C 2.262 179.825 177.584 -0.035 0.000 1.181 57 A CA 1.815 53.829 52.037 -0.037 0.000 0.623 57 A CB -0.485 18.496 19.000 -0.031 0.000 0.818 57 A HN 0.582 nan 8.150 nan 0.000 0.443 58 R N -0.344 120.135 120.500 -0.035 0.000 2.075 58 R HA -0.049 4.289 4.340 -0.002 0.000 0.232 58 R C 1.903 178.184 176.300 -0.032 0.000 1.126 58 R CA 1.602 57.685 56.100 -0.029 0.000 0.963 58 R CB -0.404 29.880 30.300 -0.027 0.000 0.858 58 R HN 0.513 nan 8.270 nan 0.000 0.435 59 I N 0.812 121.355 120.570 -0.044 0.000 2.208 59 I HA -0.318 3.850 4.170 -0.002 0.000 0.245 59 I C 2.127 178.213 176.117 -0.051 0.000 1.097 59 I CA 1.287 62.554 61.300 -0.055 0.000 1.363 59 I CB -0.131 37.817 38.000 -0.086 0.000 1.051 59 I HN 0.233 nan 8.210 nan 0.000 0.413 60 L N -0.204 120.989 121.223 -0.049 0.000 2.072 60 L HA -0.145 4.193 4.340 -0.002 0.000 0.205 60 L C 2.754 179.604 176.870 -0.033 0.000 1.079 60 L CA 1.231 56.044 54.840 -0.044 0.000 0.752 60 L CB -0.486 41.546 42.059 -0.044 0.000 0.906 60 L HN 0.117 nan 8.230 nan 0.000 0.436 61 R N -0.058 120.425 120.500 -0.028 0.000 2.073 61 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 61 R C 2.106 178.396 176.300 -0.017 0.000 1.134 61 R CA 1.568 57.655 56.100 -0.021 0.000 0.952 61 R CB -0.205 30.084 30.300 -0.019 0.000 0.850 61 R HN 0.439 nan 8.270 nan 0.000 0.433 62 E N -0.143 120.048 120.200 -0.016 0.000 2.190 62 E HA -0.030 4.319 4.350 -0.002 0.000 0.191 62 E C 0.599 177.196 176.600 -0.006 0.000 0.978 62 E CA 0.710 57.105 56.400 -0.008 0.000 0.839 62 E CB 0.436 30.134 29.700 -0.003 0.000 0.787 62 E HN 0.139 nan 8.360 nan 0.000 0.473 63 K N -0.327 120.065 120.400 -0.014 0.000 2.706 63 K HA 0.181 4.499 4.320 -0.002 0.000 0.203 63 K C 1.060 177.643 176.600 -0.029 0.000 1.102 63 K CA -0.084 56.195 56.287 -0.013 0.000 1.058 63 K CB 1.436 33.931 32.500 -0.008 0.000 0.779 63 K HN 0.044 nan 8.250 nan 0.000 0.483 64 G N 2.467 111.250 108.800 -0.028 0.000 2.442 64 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 64 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 64 G C 1.445 176.326 174.900 -0.032 0.000 1.141 64 G CA 1.021 46.100 45.100 -0.035 0.000 0.763 64 G HN 0.429 nan 8.290 nan 0.000 0.554 65 E N 0.832 121.019 120.200 -0.021 0.000 2.153 65 E HA -0.099 4.249 4.350 -0.002 0.000 0.194 65 E C 2.438 179.029 176.600 -0.016 0.000 0.988 65 E CA 1.381 57.771 56.400 -0.016 0.000 0.811 65 E CB -0.765 28.931 29.700 -0.007 0.000 0.746 65 E HN 0.342 nan 8.360 nan 0.000 0.466 66 V N 1.790 121.695 119.914 -0.016 0.000 2.379 66 V HA -0.045 4.074 4.120 -0.002 0.000 0.243 66 V C 2.698 178.768 176.094 -0.040 0.000 1.035 66 V CA 1.475 63.767 62.300 -0.014 0.000 1.035 66 V CB -0.692 31.134 31.823 0.005 0.000 0.673 66 V HN 0.412 nan 8.190 nan 0.000 0.457 67 A N -0.210 122.572 122.820 -0.064 0.000 1.933 67 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 67 A C 2.088 179.641 177.584 -0.050 0.000 1.175 67 A CA 1.710 53.697 52.037 -0.083 0.000 0.628 67 A CB -0.417 18.527 19.000 -0.093 0.000 0.814 67 A HN 0.525 nan 8.150 nan 0.000 0.444 68 L N -1.441 119.754 121.223 -0.046 0.000 2.585 68 L HA 0.133 4.472 4.340 -0.002 0.000 0.226 68 L C 1.062 177.892 176.870 -0.067 0.000 1.113 68 L CA -0.171 54.637 54.840 -0.054 0.000 0.876 68 L CB 0.003 42.028 42.059 -0.056 0.000 1.072 68 L HN 0.371 nan 8.230 nan 0.000 0.468 69 Q N -0.486 119.289 119.800 -0.042 0.000 2.193 69 Q HA 0.221 4.559 4.340 -0.002 0.000 0.246 69 Q C -0.909 175.100 176.000 0.015 0.000 0.959 69 Q CA -0.508 55.268 55.803 -0.045 0.000 0.904 69 Q CB 0.659 29.395 28.738 -0.004 0.000 1.238 69 Q HN -0.023 nan 8.270 nan 0.000 0.469 70 Y N 0.523 120.860 120.300 0.062 0.000 2.702 70 Y HA 0.218 4.766 4.550 -0.002 0.000 0.336 70 Y C 0.556 176.339 175.900 -0.195 0.000 1.235 70 Y CA 0.741 58.876 58.100 0.059 0.000 1.492 70 Y CB 0.616 39.119 38.460 0.071 0.000 1.308 70 Y HN 0.517 nan 8.280 nan 0.000 0.589 71 S N 3.188 118.600 115.700 -0.480 0.000 2.599 71 S HA 0.670 5.138 4.470 -0.002 0.000 0.287 71 S C -2.767 171.616 174.600 -0.362 0.000 1.105 71 S CA -1.826 56.127 58.200 -0.411 0.000 0.899 71 S CB 1.232 64.179 63.200 -0.422 0.000 1.100 71 S HN 0.313 nan 8.310 nan 0.000 0.482 72 P HA 0.202 nan 4.420 nan 0.000 0.270 72 P C 0.517 177.801 177.300 -0.027 0.000 1.223 72 P CA -0.085 62.974 63.100 -0.070 0.000 0.785 72 P CB 0.211 31.894 31.700 -0.029 0.000 0.923 73 T N 0.122 114.696 114.554 0.033 0.000 2.833 73 T HA -0.134 4.214 4.350 -0.002 0.000 0.269 73 T C 1.331 176.088 174.700 0.096 0.000 1.054 73 T CA 1.465 63.622 62.100 0.095 0.000 1.135 73 T CB -0.396 68.518 68.868 0.077 0.000 0.869 73 T HN 0.496 nan 8.240 nan 0.000 0.466 74 E N 0.398 120.637 120.200 0.066 0.000 2.153 74 E HA 0.248 4.597 4.350 -0.002 0.000 0.194 74 E C 1.136 177.794 176.600 0.096 0.000 0.988 74 E CA 0.838 57.281 56.400 0.072 0.000 0.811 74 E CB -0.085 29.643 29.700 0.047 0.000 0.746 74 E HN 0.576 nan 8.360 nan 0.000 0.466 75 G N -1.086 107.772 108.800 0.096 0.000 2.357 75 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.643 75 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.643 75 G C -1.575 173.405 174.900 0.134 0.000 1.358 75 G CA -0.694 44.487 45.100 0.135 0.000 0.986 75 G HN 0.081 nan 8.290 nan 0.000 0.620 76 Y N 1.979 122.286 120.300 0.012 0.000 2.745 76 Y HA 0.381 4.931 4.550 -0.001 0.000 0.335 76 Y C 1.690 177.561 175.900 -0.049 0.000 1.212 76 Y CA 1.093 59.176 58.100 -0.029 0.000 1.535 76 Y CB 0.714 39.149 38.460 -0.041 0.000 1.220 76 Y HN 1.242 nan 8.280 nan 0.000 0.531 77 A N 7.558 130.191 122.820 -0.312 0.000 1.896 77 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 77 A C -0.385 176.925 177.584 -0.457 0.000 1.206 77 A CA 2.070 53.911 52.037 -0.327 0.000 0.647 77 A CB -1.935 16.913 19.000 -0.254 0.000 0.828 77 A HN 0.736 nan 8.150 nan 0.000 0.455 78 P HA -0.075 nan 4.420 nan 0.000 0.220 78 P C 1.492 178.417 177.300 -0.625 0.000 1.148 78 P CA 0.617 63.261 63.100 -0.761 0.000 0.803 78 P CB -0.053 31.015 31.700 -1.054 0.000 0.782 79 L N -0.157 120.791 121.223 -0.459 0.000 2.072 79 L HA -0.046 4.292 4.340 -0.002 0.000 0.205 79 L C 2.366 179.299 176.870 0.105 0.000 1.079 79 L CA 1.760 56.579 54.840 -0.035 0.000 0.752 79 L CB -0.806 41.337 42.059 0.139 0.000 0.906 79 L HN -0.226 nan 8.230 nan 0.000 0.436 80 R N -0.565 119.950 120.500 0.026 0.000 2.081 80 R HA -0.119 4.219 4.340 -0.002 0.000 0.235 80 R C 2.244 178.563 176.300 0.032 0.000 1.131 80 R CA 1.330 57.456 56.100 0.045 0.000 0.960 80 R CB -0.727 29.581 30.300 0.014 0.000 0.856 80 R HN 0.496 nan 8.270 nan 0.000 0.436 81 A N 0.844 123.660 122.820 -0.006 0.000 1.902 81 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 81 A C 1.982 179.619 177.584 0.087 0.000 1.181 81 A CA 1.091 53.135 52.037 0.011 0.000 0.623 81 A CB -0.645 18.336 19.000 -0.032 0.000 0.818 81 A HN 0.373 nan 8.150 nan 0.000 0.443 82 F N 0.657 120.616 119.950 0.015 0.000 2.095 82 F HA -0.194 4.331 4.527 -0.003 0.000 0.298 82 F C 2.244 178.143 175.800 0.165 0.000 1.104 82 F CA 2.166 60.234 58.000 0.113 0.000 1.232 82 F CB -0.225 38.882 39.000 0.179 0.000 0.987 82 F HN 0.043 nan 8.300 nan 0.000 0.475 83 V N 0.536 120.631 119.914 0.300 0.000 2.295 83 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 83 V C 2.754 178.810 176.094 -0.063 0.000 1.049 83 V CA 1.755 64.108 62.300 0.088 0.000 1.024 83 V CB -1.559 30.151 31.823 -0.188 0.000 0.648 83 V HN 0.504 nan 8.190 nan 0.000 0.447 84 A N -0.480 122.315 122.820 -0.041 0.000 1.903 84 A HA -0.347 3.971 4.320 -0.002 0.000 0.219 84 A C 2.259 179.825 177.584 -0.031 0.000 1.191 84 A CA 2.472 54.482 52.037 -0.045 0.000 0.638 84 A CB -0.612 18.378 19.000 -0.018 0.000 0.823 84 A HN 0.633 nan 8.150 nan 0.000 0.451 85 E N -1.865 118.323 120.200 -0.020 0.000 2.072 85 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 85 E C 1.776 178.398 176.600 0.038 0.000 0.985 85 E CA 1.218 57.609 56.400 -0.014 0.000 0.801 85 E CB -0.247 29.425 29.700 -0.045 0.000 0.750 85 E HN 0.813 nan 8.360 nan 0.000 0.452 86 W N 1.046 122.216 121.300 -0.216 0.000 2.379 86 W HA -0.133 4.525 4.660 -0.004 0.000 0.307 86 W C 1.558 178.034 176.519 -0.072 0.000 1.200 86 W CA 0.932 58.188 57.345 -0.149 0.000 1.297 86 W CB -0.267 29.096 29.460 -0.162 0.000 1.140 86 W HN 0.071 nan 8.180 nan 0.000 0.507 87 I N 0.673 121.113 120.570 -0.218 0.000 2.716 87 I HA 0.166 4.334 4.170 -0.002 0.000 0.259 87 I C 1.703 177.725 176.117 -0.158 0.000 1.172 87 I CA 1.636 62.714 61.300 -0.371 0.000 1.478 87 I CB -1.820 35.889 38.000 -0.485 0.000 1.104 87 I HN 0.238 nan 8.210 nan 0.000 0.439 88 G N 2.117 110.876 108.800 -0.068 0.000 2.356 88 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.233 88 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.233 88 G C 0.042 174.957 174.900 0.025 0.000 1.105 88 G CA 0.238 45.332 45.100 -0.009 0.000 0.861 88 G HN 0.423 nan 8.290 nan 0.000 0.493 89 V N -4.075 115.846 119.914 0.011 0.000 3.105 89 V HA 0.902 5.020 4.120 -0.002 0.000 0.311 89 V C 0.286 176.385 176.094 0.008 0.000 1.287 89 V CA -1.899 60.423 62.300 0.036 0.000 1.066 89 V CB 1.642 33.508 31.823 0.072 0.000 1.105 89 V HN 0.322 nan 8.190 nan 0.000 0.462 90 R N 0.729 121.236 120.500 0.011 0.000 2.500 90 R HA 0.432 4.771 4.340 -0.002 0.000 0.275 90 R C -1.956 174.341 176.300 -0.004 0.000 1.051 90 R CA -2.020 54.079 56.100 -0.001 0.000 1.088 90 R CB 1.140 31.437 30.300 -0.005 0.000 1.063 90 R HN 0.551 nan 8.270 nan 0.000 0.511 91 P HA -0.128 nan 4.420 nan 0.000 0.218 91 P C 0.259 177.559 177.300 -0.001 0.000 1.148 91 P CA 1.248 64.343 63.100 -0.008 0.000 0.822 91 P CB 0.317 32.005 31.700 -0.019 0.000 0.784 92 E N -0.405 119.793 120.200 -0.004 0.000 2.401 92 E HA -0.143 4.205 4.350 -0.002 0.000 0.199 92 E C 1.457 178.061 176.600 0.007 0.000 1.023 92 E CA 0.751 57.150 56.400 -0.001 0.000 0.859 92 E CB -0.643 29.051 29.700 -0.011 0.000 0.780 92 E HN 0.358 nan 8.360 nan 0.000 0.523 93 E N 0.178 120.386 120.200 0.012 0.000 2.479 93 E HA 0.071 4.420 4.350 -0.002 0.000 0.193 93 E C -0.394 176.233 176.600 0.045 0.000 1.049 93 E CA 0.102 56.519 56.400 0.029 0.000 0.870 93 E CB 0.756 30.479 29.700 0.039 0.000 0.944 93 E HN 0.043 nan 8.360 nan 0.000 0.492 94 V N 2.110 122.050 119.914 0.042 0.000 2.459 94 V HA 0.262 4.381 4.120 -0.002 0.000 0.295 94 V C -0.415 175.737 176.094 0.097 0.000 1.029 94 V CA -0.908 61.433 62.300 0.067 0.000 0.874 94 V CB 1.850 33.694 31.823 0.035 0.000 0.985 94 V HN 0.034 nan 8.190 nan 0.000 0.438 95 L N 6.539 127.845 121.223 0.138 0.000 2.305 95 L HA 0.594 4.932 4.340 -0.002 0.000 0.284 95 L C -0.423 176.565 176.870 0.198 0.000 1.013 95 L CA -0.138 54.786 54.840 0.140 0.000 0.819 95 L CB 1.174 43.303 42.059 0.116 0.000 1.227 95 L HN 0.411 nan 8.230 nan 0.000 0.417 96 I N 4.426 125.114 120.570 0.197 0.000 2.471 96 I HA 0.235 4.403 4.170 -0.002 0.000 0.286 96 I C 0.761 176.990 176.117 0.186 0.000 1.079 96 I CA 0.146 61.590 61.300 0.241 0.000 1.398 96 I CB 0.572 38.717 38.000 0.242 0.000 1.403 96 I HN 0.763 nan 8.210 nan 0.000 0.530 97 T N 1.205 115.865 114.554 0.177 0.000 2.940 97 T HA 0.385 4.734 4.350 -0.002 0.000 0.288 97 T C 0.304 175.065 174.700 0.103 0.000 1.033 97 T CA -0.695 61.474 62.100 0.115 0.000 1.033 97 T CB 1.399 70.310 68.868 0.071 0.000 1.079 97 T HN 0.496 nan 8.240 nan 0.000 0.496 98 T N 2.329 116.925 114.554 0.071 0.000 4.313 98 T HA 0.540 4.888 4.350 -0.002 0.000 0.272 98 T C 0.851 175.576 174.700 0.042 0.000 1.298 98 T CA 0.349 62.482 62.100 0.055 0.000 1.124 98 T CB -1.262 67.626 68.868 0.033 0.000 1.352 98 T HN 1.377 nan 8.240 nan 0.000 1.013 99 G N 1.719 110.547 108.800 0.048 0.000 2.733 99 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.686 99 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.686 99 G C 0.828 175.716 174.900 -0.020 0.000 1.373 99 G CA -0.385 44.726 45.100 0.018 0.000 0.838 99 G HN 0.670 nan 8.290 nan 0.000 0.588 100 S N -0.387 115.266 115.700 -0.078 0.000 2.447 100 S HA -0.125 4.344 4.470 -0.002 0.000 0.233 100 S C 2.009 176.594 174.600 -0.025 0.000 1.006 100 S CA 1.736 59.873 58.200 -0.105 0.000 0.957 100 S CB -0.005 63.073 63.200 -0.202 0.000 0.773 100 S HN 1.095 nan 8.310 nan 0.000 0.507 101 Q N 2.128 121.933 119.800 0.009 0.000 2.112 101 Q HA -0.206 4.133 4.340 -0.002 0.000 0.206 101 Q C 2.233 178.248 176.000 0.025 0.000 0.987 101 Q CA 2.233 58.065 55.803 0.047 0.000 0.858 101 Q CB -0.692 28.084 28.738 0.062 0.000 0.905 101 Q HN 0.816 nan 8.270 nan 0.000 0.420 102 Q N -1.093 118.720 119.800 0.022 0.000 2.084 102 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 102 Q C 1.848 177.871 176.000 0.038 0.000 0.978 102 Q CA 1.620 57.440 55.803 0.028 0.000 0.844 102 Q CB -0.343 28.414 28.738 0.031 0.000 0.898 102 Q HN 0.481 nan 8.270 nan 0.000 0.426 103 A N 0.826 123.662 122.820 0.027 0.000 1.933 103 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 103 A C 2.050 179.677 177.584 0.071 0.000 1.175 103 A CA 1.339 53.397 52.037 0.035 0.000 0.628 103 A CB -0.707 18.288 19.000 -0.008 0.000 0.814 103 A HN 0.466 nan 8.150 nan 0.000 0.444 104 L N -0.609 120.658 121.223 0.074 0.000 2.046 104 L HA -0.215 4.123 4.340 -0.002 0.000 0.208 104 L C 2.432 179.429 176.870 0.212 0.000 1.077 104 L CA 1.843 56.764 54.840 0.135 0.000 0.747 104 L CB -0.720 41.309 42.059 -0.051 0.000 0.896 104 L HN 0.459 nan 8.230 nan 0.000 0.432 105 D N 0.354 120.818 120.400 0.107 0.000 2.097 105 D HA -0.178 4.460 4.640 -0.002 0.000 0.195 105 D C 2.258 178.634 176.300 0.128 0.000 0.989 105 D CA 1.310 55.376 54.000 0.111 0.000 0.827 105 D CB -0.017 40.814 40.800 0.051 0.000 0.966 105 D HN 0.198 nan 8.370 nan 0.000 0.456 106 L N -0.379 120.904 121.223 0.100 0.000 2.046 106 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 106 L C 2.655 179.589 176.870 0.106 0.000 1.077 106 L CA 0.582 55.472 54.840 0.082 0.000 0.747 106 L CB -0.538 41.560 42.059 0.064 0.000 0.896 106 L HN 0.030 nan 8.230 nan 0.000 0.432 107 V N 0.465 120.463 119.914 0.140 0.000 2.343 107 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 107 V C 2.648 178.882 176.094 0.233 0.000 1.051 107 V CA 2.075 64.472 62.300 0.163 0.000 1.036 107 V CB -1.213 30.590 31.823 -0.033 0.000 0.654 107 V HN 0.582 nan 8.190 nan 0.000 0.451 108 G N -0.484 108.480 108.800 0.274 0.000 2.440 108 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 108 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 108 G C 1.667 176.667 174.900 0.166 0.000 1.154 108 G CA 0.973 46.235 45.100 0.269 0.000 0.767 108 G HN 0.469 nan 8.290 nan 0.000 0.552 109 K N -0.265 120.203 120.400 0.114 0.000 2.057 109 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 109 K C 2.572 179.156 176.600 -0.027 0.000 1.049 109 K CA 1.153 57.465 56.287 0.040 0.000 0.931 109 K CB -0.226 32.290 32.500 0.028 0.000 0.714 109 K HN 0.224 nan 8.250 nan 0.000 0.440 110 V N 0.087 119.951 119.914 -0.084 0.000 2.453 110 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 110 V C 1.550 177.341 176.094 -0.506 0.000 1.048 110 V CA 1.626 63.717 62.300 -0.348 0.000 1.049 110 V CB -0.319 31.196 31.823 -0.513 0.000 0.672 110 V HN 0.181 nan 8.190 nan 0.000 0.457 111 F N -1.225 118.765 119.950 0.065 0.000 2.694 111 F HA 0.387 4.913 4.527 -0.003 0.000 0.292 111 F C 0.784 176.604 175.800 0.033 0.000 1.121 111 F CA 0.004 58.063 58.000 0.099 0.000 1.352 111 F CB 0.258 39.419 39.000 0.268 0.000 1.107 111 F HN -0.054 nan 8.300 nan 0.000 0.597 112 L N 0.795 122.102 121.223 0.140 0.000 2.325 112 L HA 0.447 4.786 4.340 -0.002 0.000 0.278 112 L C -0.750 176.111 176.870 -0.015 0.000 1.023 112 L CA -0.737 54.108 54.840 0.008 0.000 0.811 112 L CB 1.416 43.441 42.059 -0.056 0.000 1.249 112 L HN -0.100 nan 8.230 nan 0.000 0.431 113 D N 0.761 121.135 120.400 -0.043 0.000 2.450 113 D HA 0.233 4.872 4.640 -0.002 0.000 0.238 113 D C -0.694 175.573 176.300 -0.054 0.000 1.020 113 D CA -0.687 53.291 54.000 -0.037 0.000 1.010 113 D CB 1.550 42.332 40.800 -0.029 0.000 1.342 113 D HN 0.415 nan 8.370 nan 0.000 0.530 114 E N -0.230 119.948 120.200 -0.038 0.000 2.729 114 E HA 0.259 4.608 4.350 -0.002 0.000 0.246 114 E C 0.988 177.559 176.600 -0.049 0.000 0.984 114 E CA 0.998 57.375 56.400 -0.039 0.000 0.951 114 E CB -0.018 29.670 29.700 -0.021 0.000 0.914 114 E HN 0.714 nan 8.360 nan 0.000 0.509 115 G N 2.883 111.644 108.800 -0.065 0.000 2.179 115 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.260 115 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.260 115 G C 0.291 175.138 174.900 -0.088 0.000 0.977 115 G CA 0.193 45.253 45.100 -0.067 0.000 0.641 115 G HN 0.503 nan 8.290 nan 0.000 0.533 116 S N 2.946 118.578 115.700 -0.112 0.000 2.531 116 S HA 0.463 4.931 4.470 -0.002 0.000 0.279 116 S C -1.609 172.875 174.600 -0.193 0.000 1.305 116 S CA -0.364 57.757 58.200 -0.132 0.000 1.058 116 S CB 1.485 64.604 63.200 -0.135 0.000 0.899 116 S HN 0.414 nan 8.310 nan 0.000 0.493 117 P HA 0.276 nan 4.420 nan 0.000 0.275 117 P C -0.813 176.309 177.300 -0.297 0.000 1.227 117 P CA -0.251 62.735 63.100 -0.190 0.000 0.781 117 P CB 0.974 32.603 31.700 -0.118 0.000 0.906 118 V N 4.715 124.421 119.914 -0.348 0.000 2.925 118 V HA 0.525 4.644 4.120 -0.002 0.000 0.311 118 V C -1.176 174.787 176.094 -0.219 0.000 1.104 118 V CA -1.183 60.822 62.300 -0.492 0.000 0.954 118 V CB 2.261 33.607 31.823 -0.795 0.000 1.022 118 V HN 0.416 nan 8.190 nan 0.000 0.427 119 L N 7.305 128.428 121.223 -0.167 0.000 2.313 119 L HA 0.826 5.165 4.340 -0.002 0.000 0.283 119 L C -0.819 176.142 176.870 0.151 0.000 1.013 119 L CA -0.156 54.697 54.840 0.021 0.000 0.816 119 L CB 1.314 43.379 42.059 0.010 0.000 1.236 119 L HN 0.791 nan 8.230 nan 0.000 0.419 120 L N 0.621 121.968 121.223 0.206 0.000 2.510 120 L HA 0.694 5.033 4.340 -0.002 0.000 0.252 120 L C -0.995 175.960 176.870 0.141 0.000 1.091 120 L CA -1.079 53.916 54.840 0.258 0.000 0.888 120 L CB 1.822 44.154 42.059 0.455 0.000 1.507 120 L HN 0.470 nan 8.230 nan 0.000 0.407 121 E N 0.391 120.647 120.200 0.093 0.000 2.345 121 E HA 0.617 4.966 4.350 -0.002 0.000 0.259 121 E C -0.665 175.910 176.600 -0.043 0.000 1.117 121 E CA -0.613 55.790 56.400 0.006 0.000 0.913 121 E CB 1.581 31.248 29.700 -0.055 0.000 1.057 121 E HN 0.691 nan 8.360 nan 0.000 0.432 122 A N 3.101 125.881 122.820 -0.067 0.000 2.285 122 A HA 0.436 4.755 4.320 -0.002 0.000 0.310 122 A C -2.375 175.043 177.584 -0.277 0.000 1.266 122 A CA -1.546 50.396 52.037 -0.159 0.000 0.832 122 A CB 0.574 19.651 19.000 0.129 0.000 1.163 122 A HN 0.336 nan 8.150 nan 0.000 0.499 123 P HA 0.426 nan 4.420 nan 0.000 0.276 123 P C -0.031 176.960 177.300 -0.515 0.000 1.261 123 P CA -0.076 62.402 63.100 -1.037 0.000 0.800 123 P CB 1.807 32.659 31.700 -1.413 0.000 1.066 124 S N -0.684 114.837 115.700 -0.297 0.000 2.840 124 S HA 0.357 4.825 4.470 -0.002 0.000 0.307 124 S C -1.456 173.240 174.600 0.159 0.000 1.180 124 S CA -0.574 57.596 58.200 -0.051 0.000 0.846 124 S CB 0.161 63.424 63.200 0.105 0.000 1.233 124 S HN 0.372 nan 8.310 nan 0.000 0.548 125 Y N 3.491 123.880 120.300 0.149 0.000 2.537 125 Y HA 0.228 4.777 4.550 -0.003 0.000 0.339 125 Y C 1.541 177.439 175.900 -0.004 0.000 1.066 125 Y CA 0.370 58.569 58.100 0.164 0.000 1.357 125 Y CB 0.304 38.887 38.460 0.205 0.000 1.175 125 Y HN 0.735 nan 8.280 nan 0.000 0.525 126 M N 4.020 123.364 119.600 -0.428 0.000 2.202 126 M HA 0.022 4.500 4.480 -0.002 0.000 0.262 126 M C 1.686 177.459 176.300 -0.878 0.000 1.063 126 M CA 2.219 57.115 55.300 -0.673 0.000 1.097 126 M CB -0.750 31.373 32.600 -0.794 0.000 1.382 126 M HN 0.699 nan 8.290 nan 0.000 0.413 127 G N 0.186 108.047 108.800 -1.565 0.000 2.432 127 G HA2 -0.035 3.923 3.960 -0.002 0.000 0.219 127 G HA3 -0.035 3.923 3.960 -0.002 0.000 0.219 127 G C 1.603 175.950 174.900 -0.922 0.000 1.135 127 G CA 0.965 45.341 45.100 -1.207 0.000 0.767 127 G HN 0.671 nan 8.290 nan 0.000 0.550 128 A N 0.737 122.923 122.820 -1.057 0.000 1.897 128 A HA 0.121 4.440 4.320 -0.002 0.000 0.215 128 A C 2.375 179.246 177.584 -1.188 0.000 1.181 128 A CA 1.103 52.440 52.037 -1.166 0.000 0.620 128 A CB -0.297 17.960 19.000 -1.238 0.000 0.821 128 A HN 0.360 nan 8.150 nan 0.000 0.443 129 I N -0.585 119.579 120.570 -0.676 0.000 2.163 129 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 129 I C 2.811 178.793 176.117 -0.225 0.000 1.085 129 I CA 1.880 62.960 61.300 -0.368 0.000 1.347 129 I CB -0.404 37.333 38.000 -0.437 0.000 1.044 129 I HN 0.508 nan 8.210 nan 0.000 0.408 130 Q N 0.988 120.590 119.800 -0.330 0.000 2.061 130 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 130 Q C 2.346 178.264 176.000 -0.137 0.000 0.984 130 Q CA 2.116 57.791 55.803 -0.213 0.000 0.846 130 Q CB -0.113 28.470 28.738 -0.259 0.000 0.902 130 Q HN 0.561 nan 8.270 nan 0.000 0.421 131 A N 0.242 122.919 122.820 -0.238 0.000 1.877 131 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 131 A C 1.716 179.368 177.584 0.114 0.000 1.186 131 A CA 1.389 53.356 52.037 -0.116 0.000 0.620 131 A CB -0.835 18.034 19.000 -0.219 0.000 0.822 131 A HN 0.466 nan 8.150 nan 0.000 0.443 132 F N -0.260 119.724 119.950 0.056 0.000 2.186 132 F HA -0.018 4.507 4.527 -0.003 0.000 0.299 132 F C 2.287 178.128 175.800 0.069 0.000 1.090 132 F CA 0.883 58.937 58.000 0.090 0.000 1.307 132 F CB -1.095 37.992 39.000 0.145 0.000 1.019 132 F HN 0.217 nan 8.300 nan 0.000 0.489 133 R N 0.436 121.148 120.500 0.353 0.000 2.117 133 R HA -0.211 4.128 4.340 -0.002 0.000 0.243 133 R C 2.199 178.571 176.300 0.121 0.000 1.143 133 R CA 1.059 57.323 56.100 0.273 0.000 0.968 133 R CB -0.645 29.787 30.300 0.220 0.000 0.863 133 R HN 0.227 nan 8.270 nan 0.000 0.444 134 L N 1.063 122.341 121.223 0.091 0.000 2.129 134 L HA -0.232 4.106 4.340 -0.002 0.000 0.212 134 L C 1.664 178.558 176.870 0.039 0.000 1.087 134 L CA 1.832 56.702 54.840 0.049 0.000 0.757 134 L CB -0.278 41.805 42.059 0.041 0.000 0.896 134 L HN 0.272 nan 8.230 nan 0.000 0.434 135 Q N -0.240 119.587 119.800 0.044 0.000 2.451 135 Q HA 0.195 4.534 4.340 -0.002 0.000 0.206 135 Q C 1.389 177.378 176.000 -0.019 0.000 0.947 135 Q CA 0.750 56.561 55.803 0.013 0.000 0.937 135 Q CB -0.210 28.535 28.738 0.013 0.000 1.025 135 Q HN 0.600 nan 8.270 nan 0.000 0.511 136 G N 2.781 111.569 108.800 -0.019 0.000 2.225 136 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.264 136 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.264 136 G C -2.302 172.534 174.900 -0.106 0.000 1.060 136 G CA 0.024 45.102 45.100 -0.036 0.000 0.833 136 G HN 0.260 nan 8.290 nan 0.000 0.498 137 P HA 0.321 nan 4.420 nan 0.000 0.277 137 P C -0.140 176.948 177.300 -0.354 0.000 1.271 137 P CA -0.590 62.303 63.100 -0.346 0.000 0.795 137 P CB 0.831 32.182 31.700 -0.580 0.000 1.101 138 R N 0.805 121.127 120.500 -0.297 0.000 2.229 138 R HA 0.373 4.711 4.340 -0.002 0.000 0.332 138 R C -0.673 175.499 176.300 -0.213 0.000 0.989 138 R CA -0.537 55.460 56.100 -0.171 0.000 0.842 138 R CB -0.333 29.916 30.300 -0.085 0.000 1.119 138 R HN 0.278 nan 8.270 nan 0.000 0.456 139 F N 5.399 125.342 119.950 -0.010 0.000 2.467 139 F HA 0.235 4.761 4.527 -0.002 0.000 0.362 139 F C 0.123 175.925 175.800 0.003 0.000 1.090 139 F CA -0.293 57.707 58.000 -0.001 0.000 1.202 139 F CB 0.791 39.809 39.000 0.032 0.000 1.113 139 F HN 0.232 nan 8.300 nan 0.000 0.541 140 L N 3.563 124.887 121.223 0.168 0.000 2.322 140 L HA 0.617 4.956 4.340 -0.002 0.000 0.281 140 L C 0.030 176.977 176.870 0.128 0.000 1.014 140 L CA -0.649 54.256 54.840 0.109 0.000 0.815 140 L CB 1.951 44.035 42.059 0.040 0.000 1.247 140 L HN 0.651 nan 8.230 nan 0.000 0.421 141 T N 0.018 114.638 114.554 0.109 0.000 2.916 141 T HA 0.795 5.143 4.350 -0.002 0.000 0.292 141 T C -0.504 174.240 174.700 0.074 0.000 1.055 141 T CA -0.771 61.389 62.100 0.100 0.000 1.009 141 T CB 2.103 71.034 68.868 0.104 0.000 1.118 141 T HN 0.434 nan 8.240 nan 0.000 0.497 142 V N -1.584 118.366 119.914 0.059 0.000 2.823 142 V HA 0.820 4.939 4.120 -0.002 0.000 0.312 142 V C -3.179 172.939 176.094 0.041 0.000 1.072 142 V CA -3.186 59.142 62.300 0.046 0.000 0.937 142 V CB 1.351 33.193 31.823 0.031 0.000 1.013 142 V HN 0.760 nan 8.190 nan 0.000 0.430 143 P HA 0.314 nan 4.420 nan 0.000 0.266 143 P C -0.456 176.847 177.300 0.004 0.000 1.195 143 P CA 0.380 63.508 63.100 0.047 0.000 0.768 143 P CB 0.547 32.285 31.700 0.064 0.000 0.838 144 A N 3.091 125.891 122.820 -0.033 0.000 2.269 144 A HA 0.627 4.945 4.320 -0.002 0.000 0.302 144 A C 0.647 178.204 177.584 -0.045 0.000 1.266 144 A CA 0.095 52.084 52.037 -0.079 0.000 0.894 144 A CB -0.149 18.741 19.000 -0.183 0.000 1.147 144 A HN 0.599 nan 8.150 nan 0.000 0.537 145 G N 0.112 108.897 108.800 -0.025 0.000 3.075 145 G HA2 0.434 4.393 3.960 -0.002 0.000 0.253 145 G HA3 0.434 4.393 3.960 -0.002 0.000 0.253 145 G C 0.451 175.351 174.900 0.001 0.000 1.353 145 G CA -0.194 44.909 45.100 0.006 0.000 1.051 145 G HN 0.637 nan 8.290 nan 0.000 0.553 146 E N -0.731 119.479 120.200 0.017 0.000 2.347 146 E HA -0.036 4.313 4.350 -0.002 0.000 0.196 146 E C 1.194 177.798 176.600 0.007 0.000 1.008 146 E CA 0.551 56.964 56.400 0.021 0.000 0.852 146 E CB 0.196 29.915 29.700 0.032 0.000 0.783 146 E HN 0.533 nan 8.360 nan 0.000 0.505 147 E N -0.476 119.722 120.200 -0.003 0.000 2.394 147 E HA 0.170 4.519 4.350 -0.002 0.000 0.191 147 E C 0.350 176.931 176.600 -0.032 0.000 1.044 147 E CA 0.130 56.521 56.400 -0.015 0.000 0.939 147 E CB 0.801 30.494 29.700 -0.011 0.000 1.089 147 E HN 0.366 nan 8.360 nan 0.000 0.456 148 G N 1.876 110.652 108.800 -0.039 0.000 2.512 148 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.240 148 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.240 148 G C -2.463 172.409 174.900 -0.046 0.000 1.246 148 G CA -0.666 44.400 45.100 -0.057 0.000 0.919 148 G HN 0.121 nan 8.290 nan 0.000 0.577 149 P HA 0.268 nan 4.420 nan 0.000 0.271 149 P C -0.729 176.560 177.300 -0.017 0.000 1.216 149 P CA 0.080 63.162 63.100 -0.030 0.000 0.776 149 P CB 0.674 32.358 31.700 -0.027 0.000 0.881 150 D N 2.748 123.145 120.400 -0.006 0.000 2.348 150 D HA 0.028 4.666 4.640 -0.002 0.000 0.259 150 D C 1.141 177.441 176.300 -0.000 0.000 1.296 150 D CA 0.114 54.115 54.000 0.001 0.000 0.931 150 D CB -0.001 40.807 40.800 0.012 0.000 1.067 150 D HN 0.231 nan 8.370 nan 0.000 0.503 151 L N 2.744 123.964 121.223 -0.006 0.000 2.217 151 L HA -0.090 4.248 4.340 -0.002 0.000 0.211 151 L C 1.658 178.525 176.870 -0.005 0.000 1.107 151 L CA 0.498 55.334 54.840 -0.008 0.000 0.783 151 L CB -0.083 41.967 42.059 -0.015 0.000 0.919 151 L HN 0.291 nan 8.230 nan 0.000 0.442 152 D N 0.707 121.105 120.400 -0.002 0.000 2.117 152 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 152 D C 2.271 178.573 176.300 0.003 0.000 0.987 152 D CA 1.540 55.540 54.000 -0.000 0.000 0.829 152 D CB -0.007 40.794 40.800 0.001 0.000 0.961 152 D HN 0.293 nan 8.370 nan 0.000 0.460 153 A N 0.834 123.658 122.820 0.008 0.000 1.902 153 A HA -0.143 4.175 4.320 -0.002 0.000 0.217 153 A C 2.187 179.778 177.584 0.011 0.000 1.181 153 A CA 1.059 53.104 52.037 0.013 0.000 0.623 153 A CB -0.777 18.235 19.000 0.020 0.000 0.818 153 A HN 0.234 nan 8.150 nan 0.000 0.443 154 L N 0.206 121.433 121.223 0.008 0.000 2.012 154 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 154 L C 2.352 179.222 176.870 0.001 0.000 1.073 154 L CA 2.794 57.638 54.840 0.006 0.000 0.748 154 L CB -0.700 41.360 42.059 0.002 0.000 0.891 154 L HN 0.630 nan 8.230 nan 0.000 0.431 155 E N -0.846 119.352 120.200 -0.003 0.000 2.086 155 E HA -0.284 4.064 4.350 -0.002 0.000 0.200 155 E C 1.931 178.529 176.600 -0.003 0.000 1.012 155 E CA 1.645 58.042 56.400 -0.006 0.000 0.812 155 E CB -0.052 29.643 29.700 -0.008 0.000 0.743 155 E HN 0.532 nan 8.360 nan 0.000 0.453 156 E N 0.128 120.328 120.200 0.001 0.000 2.077 156 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 156 E C 2.317 178.920 176.600 0.004 0.000 0.989 156 E CA 1.005 57.407 56.400 0.003 0.000 0.800 156 E CB -0.326 29.378 29.700 0.006 0.000 0.746 156 E HN 0.231 nan 8.360 nan 0.000 0.452 157 V N 1.683 121.601 119.914 0.006 0.000 2.332 157 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 157 V C 2.499 178.593 176.094 -0.000 0.000 1.055 157 V CA 1.402 63.705 62.300 0.006 0.000 1.038 157 V CB -0.553 31.277 31.823 0.011 0.000 0.651 157 V HN 0.216 nan 8.190 nan 0.000 0.450 158 L N -0.641 120.580 121.223 -0.003 0.000 2.362 158 L HA -0.137 4.202 4.340 -0.002 0.000 0.219 158 L C 2.381 179.247 176.870 -0.007 0.000 1.134 158 L CA 1.242 56.078 54.840 -0.007 0.000 0.807 158 L CB -0.578 41.475 42.059 -0.009 0.000 0.927 158 L HN 0.312 nan 8.230 nan 0.000 0.447 159 K N -0.158 120.239 120.400 -0.005 0.000 2.365 159 K HA -0.084 4.234 4.320 -0.002 0.000 0.199 159 K C 1.885 178.482 176.600 -0.004 0.000 1.045 159 K CA 0.872 57.157 56.287 -0.005 0.000 0.962 159 K CB 0.148 32.646 32.500 -0.003 0.000 0.759 159 K HN 0.194 nan 8.250 nan 0.000 0.469 160 R N -0.677 119.820 120.500 -0.004 0.000 2.507 160 R HA 0.154 4.493 4.340 -0.002 0.000 0.230 160 R C -0.318 175.978 176.300 -0.006 0.000 0.897 160 R CA 0.175 56.273 56.100 -0.003 0.000 1.006 160 R CB 1.021 31.320 30.300 -0.000 0.000 1.341 160 R HN -0.060 nan 8.270 nan 0.000 0.604 161 E N 0.431 120.626 120.200 -0.009 0.000 2.317 161 E HA 0.271 4.620 4.350 -0.002 0.000 0.270 161 E C -1.289 175.300 176.600 -0.019 0.000 0.885 161 E CA -0.745 55.646 56.400 -0.015 0.000 0.760 161 E CB 2.575 32.266 29.700 -0.016 0.000 1.227 161 E HN -0.072 nan 8.360 nan 0.000 0.434 162 R N 2.628 123.113 120.500 -0.025 0.000 2.335 162 R HA 0.338 4.676 4.340 -0.002 0.000 0.302 162 R C -2.438 173.834 176.300 -0.046 0.000 1.147 162 R CA -1.608 54.477 56.100 -0.025 0.000 1.111 162 R CB 0.521 30.812 30.300 -0.015 0.000 1.122 162 R HN 0.125 nan 8.270 nan 0.000 0.557 163 P HA 0.081 nan 4.420 nan 0.000 0.268 163 P C 0.110 177.336 177.300 -0.123 0.000 1.205 163 P CA -0.393 62.636 63.100 -0.117 0.000 0.771 163 P CB 0.822 32.453 31.700 -0.114 0.000 0.858 164 R N 1.806 122.186 120.500 -0.199 0.000 2.127 164 R HA -0.022 4.317 4.340 -0.002 0.000 0.238 164 R C 0.809 177.057 176.300 -0.088 0.000 1.134 164 R CA 1.441 57.466 56.100 -0.126 0.000 0.975 164 R CB -0.809 29.409 30.300 -0.138 0.000 0.865 164 R HN 0.675 nan 8.270 nan 0.000 0.447 165 F N -3.496 116.349 119.950 -0.175 0.000 2.817 165 F HA 0.494 5.020 4.527 -0.002 0.000 0.317 165 F C -1.601 174.147 175.800 -0.087 0.000 1.168 165 F CA -1.769 56.116 58.000 -0.193 0.000 0.911 165 F CB 0.622 39.413 39.000 -0.349 0.000 1.337 165 F HN -0.350 nan 8.300 nan 0.000 0.464 166 L N 2.537 123.926 121.223 0.276 0.000 2.298 166 L HA 0.409 4.747 4.340 -0.002 0.000 0.284 166 L C -1.105 175.996 176.870 0.386 0.000 1.013 166 L CA -0.626 54.348 54.840 0.223 0.000 0.824 166 L CB 1.190 43.317 42.059 0.114 0.000 1.221 166 L HN 0.664 nan 8.230 nan 0.000 0.418 167 Y N 4.901 125.404 120.300 0.337 0.000 2.350 167 Y HA 0.728 5.276 4.550 -0.003 0.000 0.340 167 Y C -1.082 174.942 175.900 0.206 0.000 1.006 167 Y CA -0.521 57.793 58.100 0.356 0.000 1.166 167 Y CB 0.607 39.433 38.460 0.609 0.000 1.168 167 Y HN 0.463 nan 8.280 nan 0.000 0.502 168 L N 7.269 128.217 121.223 -0.459 0.000 2.393 168 L HA 0.553 4.892 4.340 -0.002 0.000 0.260 168 L C -1.001 175.583 176.870 -0.476 0.000 1.002 168 L CA -1.067 53.550 54.840 -0.371 0.000 0.818 168 L CB 2.654 44.628 42.059 -0.143 0.000 1.369 168 L HN 0.533 nan 8.230 nan 0.000 0.412 169 I N 2.126 122.507 120.570 -0.315 0.000 2.782 169 I HA 0.225 4.393 4.170 -0.002 0.000 0.279 169 I C -1.850 174.180 176.117 -0.144 0.000 1.247 169 I CA -1.136 60.042 61.300 -0.204 0.000 1.062 169 I CB 1.186 39.111 38.000 -0.125 0.000 1.421 169 I HN 0.358 nan 8.210 nan 0.000 0.558 170 P HA -0.030 nan 4.420 nan 0.000 0.222 170 P C 0.322 177.479 177.300 -0.238 0.000 1.147 170 P CA 1.003 64.013 63.100 -0.151 0.000 0.790 170 P CB 0.251 31.883 31.700 -0.114 0.000 0.780 171 S N 0.592 116.134 115.700 -0.263 0.000 2.512 171 S HA 0.397 4.866 4.470 -0.002 0.000 0.291 171 S C -0.680 173.617 174.600 -0.505 0.000 1.151 171 S CA -0.502 57.355 58.200 -0.573 0.000 1.120 171 S CB -0.931 62.039 63.200 -0.383 0.000 1.029 171 S HN 0.030 nan 8.310 nan 0.000 0.485 172 F N 0.394 120.326 119.950 -0.030 0.000 2.803 172 F HA -0.174 4.351 4.527 -0.002 0.000 0.323 172 F C 0.689 176.417 175.800 -0.120 0.000 1.033 172 F CA -0.139 57.804 58.000 -0.095 0.000 1.066 172 F CB -1.955 36.951 39.000 -0.156 0.000 1.283 172 F HN 0.554 nan 8.300 nan 0.000 0.816 173 Q N 1.510 121.302 119.800 -0.014 0.000 2.333 173 Q HA -0.046 4.292 4.340 -0.002 0.000 0.299 173 Q C 0.436 176.391 176.000 -0.076 0.000 1.067 173 Q CA 0.208 55.981 55.803 -0.050 0.000 0.943 173 Q CB 0.581 29.247 28.738 -0.119 0.000 1.233 173 Q HN 0.463 nan 8.270 nan 0.000 0.401 174 N N 4.619 123.297 118.700 -0.036 0.000 2.414 174 N HA 0.192 4.930 4.740 -0.002 0.000 0.256 174 N C -2.167 173.175 175.510 -0.281 0.000 1.029 174 N CA -1.929 51.034 53.050 -0.144 0.000 0.948 174 N CB 1.119 39.659 38.487 0.088 0.000 1.102 174 N HN 0.354 nan 8.380 nan 0.000 0.496 175 P HA 0.125 nan 4.420 nan 0.000 0.282 175 P C 0.635 177.553 177.300 -0.637 0.000 1.327 175 P CA 0.249 62.791 63.100 -0.931 0.000 0.949 175 P CB 0.274 31.013 31.700 -1.602 0.000 1.445 176 T N -4.490 109.684 114.554 -0.634 0.000 3.055 176 T HA 0.195 4.543 4.350 -0.002 0.000 0.265 176 T C 1.701 176.377 174.700 -0.040 0.000 1.111 176 T CA 1.127 62.979 62.100 -0.413 0.000 1.118 176 T CB -1.201 67.394 68.868 -0.456 0.000 0.909 176 T HN 0.171 nan 8.240 nan 0.000 0.501 177 G N 0.953 109.748 108.800 -0.007 0.000 2.184 177 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.264 177 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.264 177 G C 0.480 175.449 174.900 0.115 0.000 0.975 177 G CA 0.032 45.193 45.100 0.101 0.000 0.642 177 G HN 1.087 nan 8.290 nan 0.000 0.536 178 G N -0.517 108.294 108.800 0.018 0.000 2.432 178 G HA2 0.531 4.490 3.960 -0.002 0.000 0.239 178 G HA3 0.531 4.490 3.960 -0.002 0.000 0.239 178 G C -0.182 174.696 174.900 -0.036 0.000 1.291 178 G CA 0.180 45.284 45.100 0.008 0.000 0.863 178 G HN 1.109 nan 8.290 nan 0.000 0.560 179 L N 2.046 123.244 121.223 -0.041 0.000 2.294 179 L HA 0.432 4.771 4.340 -0.002 0.000 0.283 179 L C 0.525 177.323 176.870 -0.120 0.000 1.015 179 L CA -0.357 54.381 54.840 -0.170 0.000 0.831 179 L CB 1.297 43.278 42.059 -0.129 0.000 1.217 179 L HN 0.407 nan 8.230 nan 0.000 0.420 180 T N 7.746 122.213 114.554 -0.145 0.000 2.769 180 T HA 0.264 4.612 4.350 -0.002 0.000 0.293 180 T C -2.341 172.304 174.700 -0.092 0.000 0.931 180 T CA -0.581 61.460 62.100 -0.099 0.000 1.139 180 T CB 0.203 69.013 68.868 -0.095 0.000 0.881 180 T HN 0.478 nan 8.240 nan 0.000 0.532 181 P HA 0.138 nan 4.420 nan 0.000 0.274 181 P C 1.057 178.328 177.300 -0.049 0.000 1.246 181 P CA -0.706 62.365 63.100 -0.049 0.000 0.795 181 P CB 0.671 32.354 31.700 -0.028 0.000 1.006 182 L N 2.928 124.125 121.223 -0.044 0.000 2.012 182 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 182 L C -0.912 175.936 176.870 -0.037 0.000 1.073 182 L CA 2.739 57.554 54.840 -0.042 0.000 0.748 182 L CB -2.541 39.495 42.059 -0.038 0.000 0.891 182 L HN 0.328 nan 8.230 nan 0.000 0.431 183 P HA -0.154 nan 4.420 nan 0.000 0.216 183 P C 1.553 178.834 177.300 -0.032 0.000 1.150 183 P CA 2.027 65.110 63.100 -0.029 0.000 0.837 183 P CB -0.216 31.470 31.700 -0.022 0.000 0.786 184 A N -0.093 122.707 122.820 -0.033 0.000 1.902 184 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 184 A C 2.258 179.818 177.584 -0.039 0.000 1.181 184 A CA 1.484 53.500 52.037 -0.034 0.000 0.623 184 A CB -1.080 17.899 19.000 -0.035 0.000 0.818 184 A HN 0.052 nan 8.150 nan 0.000 0.443 185 R N -0.172 120.302 120.500 -0.043 0.000 2.091 185 R HA -0.138 4.200 4.340 -0.002 0.000 0.238 185 R C 2.192 178.466 176.300 -0.043 0.000 1.136 185 R CA 1.788 57.862 56.100 -0.043 0.000 0.959 185 R CB -0.277 29.996 30.300 -0.045 0.000 0.856 185 R HN 0.511 nan 8.270 nan 0.000 0.437 186 K N 0.000 120.375 120.400 -0.043 0.000 2.097 186 K HA -0.138 4.180 4.320 -0.002 0.000 0.205 186 K C 2.209 178.779 176.600 -0.051 0.000 1.050 186 K CA 0.990 57.249 56.287 -0.047 0.000 0.938 186 K CB -0.106 32.369 32.500 -0.042 0.000 0.718 186 K HN 0.104 nan 8.250 nan 0.000 0.442 187 R N 1.164 121.637 120.500 -0.044 0.000 2.073 187 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 187 R C 2.372 178.642 176.300 -0.050 0.000 1.134 187 R CA 1.110 57.183 56.100 -0.044 0.000 0.952 187 R CB -0.307 29.973 30.300 -0.035 0.000 0.850 187 R HN 0.091 nan 8.270 nan 0.000 0.433 188 L N 1.129 122.324 121.223 -0.046 0.000 2.012 188 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 188 L C 2.161 178.992 176.870 -0.064 0.000 1.073 188 L CA 1.578 56.391 54.840 -0.045 0.000 0.748 188 L CB -0.667 41.371 42.059 -0.035 0.000 0.891 188 L HN 0.306 nan 8.230 nan 0.000 0.431 189 L N -0.443 120.737 121.223 -0.072 0.000 2.012 189 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 189 L C 2.602 179.372 176.870 -0.166 0.000 1.073 189 L CA 2.270 57.043 54.840 -0.111 0.000 0.748 189 L CB -0.899 41.104 42.059 -0.093 0.000 0.891 189 L HN 0.548 nan 8.230 nan 0.000 0.431 190 Q N -0.727 118.998 119.800 -0.125 0.000 2.096 190 Q HA -0.236 4.102 4.340 -0.002 0.000 0.204 190 Q C 2.108 178.031 176.000 -0.128 0.000 0.982 190 Q CA 2.415 58.141 55.803 -0.127 0.000 0.850 190 Q CB -0.300 28.387 28.738 -0.086 0.000 0.901 190 Q HN 0.598 nan 8.270 nan 0.000 0.422 191 M N -1.239 118.302 119.600 -0.098 0.000 2.117 191 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 191 M C 2.037 178.279 176.300 -0.096 0.000 1.065 191 M CA 1.360 56.613 55.300 -0.078 0.000 1.114 191 M CB -0.250 32.318 32.600 -0.053 0.000 1.361 191 M HN 0.102 nan 8.290 nan 0.000 0.408 192 V N 0.376 120.215 119.914 -0.125 0.000 2.323 192 V HA -0.242 3.877 4.120 -0.002 0.000 0.244 192 V C 2.364 178.296 176.094 -0.270 0.000 1.041 192 V CA 1.697 63.916 62.300 -0.135 0.000 1.025 192 V CB -0.493 31.276 31.823 -0.091 0.000 0.656 192 V HN 0.484 nan 8.190 nan 0.000 0.451 193 M N -0.523 118.789 119.600 -0.481 0.000 2.117 193 M HA -0.238 4.241 4.480 -0.002 0.000 0.262 193 M C 2.258 178.403 176.300 -0.260 0.000 1.065 193 M CA 1.991 56.901 55.300 -0.650 0.000 1.114 193 M CB -0.544 31.680 32.600 -0.626 0.000 1.361 193 M HN 0.355 nan 8.290 nan 0.000 0.408 194 E N 0.385 120.485 120.200 -0.167 0.000 2.118 194 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 194 E C 1.803 178.373 176.600 -0.050 0.000 0.992 194 E CA 1.175 57.522 56.400 -0.087 0.000 0.804 194 E CB 0.176 29.834 29.700 -0.071 0.000 0.741 194 E HN 0.429 nan 8.360 nan 0.000 0.458 195 R N -1.448 119.023 120.500 -0.048 0.000 2.312 195 R HA 0.122 4.461 4.340 -0.002 0.000 0.205 195 R C 0.806 177.119 176.300 0.023 0.000 0.904 195 R CA 0.488 56.581 56.100 -0.012 0.000 1.052 195 R CB 0.893 31.185 30.300 -0.014 0.000 1.014 195 R HN 0.219 nan 8.270 nan 0.000 0.503 196 G N 1.939 110.768 108.800 0.048 0.000 2.225 196 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.264 196 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.264 196 G C -0.087 174.912 174.900 0.166 0.000 1.060 196 G CA -0.032 45.161 45.100 0.156 0.000 0.833 196 G HN 0.132 nan 8.290 nan 0.000 0.498 197 L N -0.633 120.683 121.223 0.155 0.000 2.379 197 L HA 0.631 4.970 4.340 -0.002 0.000 0.269 197 L C 0.947 177.914 176.870 0.162 0.000 1.084 197 L CA -1.266 53.644 54.840 0.116 0.000 0.802 197 L CB 1.536 43.631 42.059 0.059 0.000 1.175 197 L HN -0.032 nan 8.230 nan 0.000 0.448 198 V N 2.364 122.320 119.914 0.071 0.000 2.567 198 V HA 0.346 4.465 4.120 -0.002 0.000 0.289 198 V C 0.025 176.153 176.094 0.056 0.000 1.049 198 V CA -0.538 61.770 62.300 0.012 0.000 0.969 198 V CB 1.818 33.530 31.823 -0.184 0.000 0.995 198 V HN 0.396 nan 8.190 nan 0.000 0.471 199 V N 4.715 124.663 119.914 0.058 0.000 2.540 199 V HA 0.414 4.533 4.120 -0.002 0.000 0.302 199 V C -0.309 175.794 176.094 0.015 0.000 1.035 199 V CA -0.627 61.720 62.300 0.078 0.000 0.873 199 V CB 2.138 34.021 31.823 0.100 0.000 0.992 199 V HN 0.598 nan 8.190 nan 0.000 0.428 200 V N 4.364 124.282 119.914 0.006 0.000 2.333 200 V HA 0.368 4.486 4.120 -0.002 0.000 0.274 200 V C 0.139 176.247 176.094 0.023 0.000 1.028 200 V CA -0.385 61.899 62.300 -0.027 0.000 0.851 200 V CB 1.268 32.991 31.823 -0.165 0.000 1.000 200 V HN 0.962 nan 8.190 nan 0.000 0.456 201 E N 4.033 124.234 120.200 0.002 0.000 2.113 201 E HA 0.253 4.601 4.350 -0.002 0.000 0.273 201 E C -1.080 175.421 176.600 -0.164 0.000 0.924 201 E CA -0.639 55.731 56.400 -0.049 0.000 0.764 201 E CB 1.123 30.877 29.700 0.090 0.000 1.104 201 E HN 0.647 nan 8.360 nan 0.000 0.406 202 D N 4.143 124.417 120.400 -0.209 0.000 2.359 202 D HA 0.118 4.756 4.640 -0.002 0.000 0.230 202 D C -0.816 175.341 176.300 -0.237 0.000 1.118 202 D CA -0.363 53.512 54.000 -0.208 0.000 0.844 202 D CB 1.280 42.042 40.800 -0.063 0.000 1.059 202 D HN 0.385 nan 8.370 nan 0.000 0.493 203 D N 2.606 122.784 120.400 -0.371 0.000 2.738 203 D HA 0.267 4.906 4.640 -0.002 0.000 0.246 203 D C 1.399 177.549 176.300 -0.249 0.000 1.270 203 D CA -0.196 53.644 54.000 -0.267 0.000 0.833 203 D CB 0.456 41.080 40.800 -0.293 0.000 1.040 203 D HN 0.455 nan 8.370 nan 0.000 0.487 204 A N -0.380 122.242 122.820 -0.329 0.000 1.948 204 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 204 A C 1.124 178.384 177.584 -0.541 0.000 1.177 204 A CA 1.313 53.027 52.037 -0.539 0.000 0.636 204 A CB -0.546 17.951 19.000 -0.838 0.000 0.815 204 A HN 0.391 nan 8.150 nan 0.000 0.449 205 Y N -0.915 119.397 120.300 0.019 0.000 2.524 205 Y HA 0.214 4.763 4.550 -0.002 0.000 0.266 205 Y C 1.839 177.890 175.900 0.252 0.000 1.180 205 Y CA 0.001 58.166 58.100 0.108 0.000 1.244 205 Y CB -0.292 38.251 38.460 0.139 0.000 1.125 205 Y HN 0.440 nan 8.280 nan 0.000 0.524 206 R N 1.143 121.804 120.500 0.268 0.000 2.133 206 R HA -0.221 4.118 4.340 -0.002 0.000 0.245 206 R C 1.240 177.825 176.300 0.476 0.000 1.137 206 R CA 2.329 58.611 56.100 0.305 0.000 0.947 206 R CB -0.075 30.365 30.300 0.234 0.000 0.865 206 R HN 0.136 nan 8.270 nan 0.000 0.437 207 E N 0.190 120.645 120.200 0.425 0.000 2.502 207 E HA -0.019 4.329 4.350 -0.002 0.000 0.194 207 E C 0.529 177.258 176.600 0.214 0.000 1.062 207 E CA 0.296 56.943 56.400 0.411 0.000 0.867 207 E CB 0.307 30.204 29.700 0.329 0.000 0.888 207 E HN 0.311 nan 8.360 nan 0.000 0.510 208 L N 1.726 123.100 121.223 0.252 0.000 2.888 208 L HA 0.083 4.421 4.340 -0.002 0.000 0.237 208 L C -0.058 176.677 176.870 -0.224 0.000 1.288 208 L CA -0.295 54.578 54.840 0.055 0.000 1.110 208 L CB -1.150 40.937 42.059 0.047 0.000 1.441 208 L HN 0.022 nan 8.230 nan 0.000 0.474 209 Y N -3.849 116.462 120.300 0.018 0.000 2.346 209 Y HA 0.336 4.885 4.550 -0.003 0.000 0.330 209 Y C 0.738 176.677 175.900 0.065 0.000 1.178 209 Y CA -0.729 57.322 58.100 -0.083 0.000 1.331 209 Y CB 0.233 38.880 38.460 0.312 0.000 1.253 209 Y HN -0.026 nan 8.280 nan 0.000 0.529 210 F N 1.676 121.647 119.950 0.035 0.000 2.582 210 F HA 0.298 4.824 4.527 -0.002 0.000 0.290 210 F C 1.628 177.495 175.800 0.112 0.000 1.115 210 F CA -0.342 57.662 58.000 0.007 0.000 1.445 210 F CB -0.787 38.188 39.000 -0.042 0.000 1.126 210 F HN 0.788 nan 8.300 nan 0.000 0.574 211 G N -0.046 108.987 108.800 0.389 0.000 2.611 211 G HA2 0.071 4.030 3.960 -0.002 0.000 0.273 211 G HA3 0.071 4.030 3.960 -0.002 0.000 0.273 211 G C 0.993 176.097 174.900 0.340 0.000 1.305 211 G CA -0.261 45.022 45.100 0.304 0.000 1.010 211 G HN 0.095 nan 8.290 nan 0.000 0.509 212 E N -0.449 119.884 120.200 0.221 0.000 2.110 212 E HA 0.028 4.376 4.350 -0.002 0.000 0.193 212 E C 1.099 177.827 176.600 0.213 0.000 0.988 212 E CA 1.273 57.791 56.400 0.196 0.000 0.804 212 E CB 0.070 29.839 29.700 0.114 0.000 0.745 212 E HN 0.444 nan 8.360 nan 0.000 0.458 213 A N 0.875 123.742 122.820 0.078 0.000 2.556 213 A HA 0.533 4.852 4.320 -0.002 0.000 0.294 213 A C -0.539 176.720 177.584 -0.541 0.000 1.091 213 A CA -0.868 51.057 52.037 -0.187 0.000 0.704 213 A CB 1.316 20.263 19.000 -0.089 0.000 1.300 213 A HN 0.125 nan 8.150 nan 0.000 0.406 214 R N 0.934 120.910 120.500 -0.873 0.000 2.500 214 R HA 0.724 5.063 4.340 -0.002 0.000 0.277 214 R C -1.055 175.083 176.300 -0.269 0.000 1.026 214 R CA -0.592 55.115 56.100 -0.654 0.000 1.058 214 R CB 0.463 30.382 30.300 -0.636 0.000 1.078 214 R HN 0.543 nan 8.270 nan 0.000 0.509 215 L N 2.005 123.121 121.223 -0.179 0.000 2.418 215 L HA 0.350 4.689 4.340 -0.002 0.000 0.265 215 L C -1.839 174.976 176.870 -0.091 0.000 1.143 215 L CA -2.367 52.402 54.840 -0.119 0.000 0.809 215 L CB 0.767 42.757 42.059 -0.114 0.000 1.124 215 L HN 0.501 nan 8.230 nan 0.000 0.456 216 P HA 0.012 nan 4.420 nan 0.000 0.266 216 P C -0.599 176.681 177.300 -0.033 0.000 1.195 216 P CA -0.209 62.862 63.100 -0.048 0.000 0.768 216 P CB 0.555 32.228 31.700 -0.044 0.000 0.838 217 S N 2.340 118.034 115.700 -0.009 0.000 2.614 217 S HA 0.191 4.660 4.470 -0.002 0.000 0.265 217 S C 1.365 175.992 174.600 0.046 0.000 1.303 217 S CA -0.632 57.594 58.200 0.042 0.000 1.000 217 S CB 0.179 63.440 63.200 0.101 0.000 0.935 217 S HN 0.300 nan 8.310 nan 0.000 0.551 218 L N 0.167 121.436 121.223 0.076 0.000 2.042 218 L HA -0.070 4.268 4.340 -0.002 0.000 0.210 218 L C 2.344 179.270 176.870 0.093 0.000 1.076 218 L CA 1.693 56.575 54.840 0.069 0.000 0.749 218 L CB -0.695 41.409 42.059 0.075 0.000 0.893 218 L HN 0.762 nan 8.230 nan 0.000 0.432 219 F N 1.230 121.185 119.950 0.010 0.000 2.065 219 F HA -0.290 4.235 4.527 -0.004 0.000 0.298 219 F C 2.456 178.197 175.800 -0.099 0.000 1.112 219 F CA 2.036 60.005 58.000 -0.052 0.000 1.212 219 F CB -0.166 38.714 39.000 -0.200 0.000 0.975 219 F HN 0.063 nan 8.300 nan 0.000 0.476 220 E N 0.254 120.447 120.200 -0.012 0.000 2.085 220 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 220 E C 2.294 178.818 176.600 -0.127 0.000 0.994 220 E CA 1.721 58.066 56.400 -0.093 0.000 0.801 220 E CB -0.383 29.292 29.700 -0.041 0.000 0.743 220 E HN 0.465 nan 8.360 nan 0.000 0.453 221 L N 0.425 121.598 121.223 -0.084 0.000 2.056 221 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 221 L C 2.566 179.383 176.870 -0.088 0.000 1.078 221 L CA 0.976 55.772 54.840 -0.073 0.000 0.749 221 L CB -0.441 41.589 42.059 -0.049 0.000 0.901 221 L HN 0.153 nan 8.230 nan 0.000 0.433 222 A N 0.003 122.762 122.820 -0.101 0.000 1.902 222 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 222 A C 2.448 179.946 177.584 -0.143 0.000 1.181 222 A CA 1.718 53.718 52.037 -0.063 0.000 0.623 222 A CB -0.583 18.410 19.000 -0.011 0.000 0.818 222 A HN 0.333 nan 8.150 nan 0.000 0.443 223 R N -0.199 120.106 120.500 -0.326 0.000 2.091 223 R HA -0.199 4.139 4.340 -0.002 0.000 0.238 223 R C 2.215 178.420 176.300 -0.158 0.000 1.136 223 R CA 1.853 57.760 56.100 -0.321 0.000 0.959 223 R CB -0.318 29.708 30.300 -0.456 0.000 0.856 223 R HN 0.738 nan 8.270 nan 0.000 0.437 224 E N -0.237 119.887 120.200 -0.127 0.000 2.085 224 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 224 E C 1.510 178.078 176.600 -0.054 0.000 0.994 224 E CA 1.388 57.742 56.400 -0.077 0.000 0.801 224 E CB -0.116 29.545 29.700 -0.066 0.000 0.743 224 E HN 0.491 nan 8.360 nan 0.000 0.453 225 A N -0.063 122.728 122.820 -0.048 0.000 2.167 225 A HA 0.173 4.492 4.320 -0.002 0.000 0.214 225 A C 1.764 179.351 177.584 0.005 0.000 1.151 225 A CA 1.037 53.062 52.037 -0.021 0.000 0.735 225 A CB -0.466 18.522 19.000 -0.020 0.000 0.802 225 A HN 0.516 nan 8.150 nan 0.000 0.467 226 G N -2.361 106.434 108.800 -0.008 0.000 2.160 226 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.251 226 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.251 226 G C -0.044 174.890 174.900 0.057 0.000 1.008 226 G CA 0.408 45.511 45.100 0.004 0.000 0.724 226 G HN 0.769 nan 8.290 nan 0.000 0.514 227 Y N 1.712 121.963 120.300 -0.081 0.000 2.365 227 Y HA 0.539 5.088 4.550 -0.001 0.000 0.340 227 Y C -1.107 174.755 175.900 -0.065 0.000 1.016 227 Y CA -2.001 56.060 58.100 -0.065 0.000 1.196 227 Y CB 1.671 40.090 38.460 -0.068 0.000 1.167 227 Y HN 0.040 nan 8.280 nan 0.000 0.509 228 P HA 0.176 nan 4.420 nan 0.000 0.257 228 P C 0.641 177.678 177.300 -0.439 0.000 1.325 228 P CA 0.484 63.377 63.100 -0.345 0.000 0.850 228 P CB 0.359 31.962 31.700 -0.162 0.000 1.324 229 G N -0.141 108.140 108.800 -0.864 0.000 3.371 229 G HA2 0.234 4.193 3.960 -0.002 0.000 0.248 229 G HA3 0.234 4.193 3.960 -0.002 0.000 0.248 229 G C -0.001 174.876 174.900 -0.038 0.000 1.161 229 G CA 0.016 44.856 45.100 -0.434 0.000 0.796 229 G HN 0.123 nan 8.290 nan 0.000 0.539 230 V N 2.014 121.961 119.914 0.057 0.000 2.370 230 V HA 0.370 4.488 4.120 -0.002 0.000 0.279 230 V C -0.022 176.236 176.094 0.273 0.000 1.029 230 V CA -0.774 61.641 62.300 0.191 0.000 0.870 230 V CB 1.512 33.496 31.823 0.269 0.000 0.984 230 V HN 0.150 nan 8.190 nan 0.000 0.451 231 I N 5.507 126.173 120.570 0.159 0.000 2.312 231 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 231 I C -0.669 175.535 176.117 0.144 0.000 1.031 231 I CA -0.398 60.986 61.300 0.141 0.000 1.293 231 I CB 0.548 38.561 38.000 0.021 0.000 1.403 231 I HN 0.602 nan 8.210 nan 0.000 0.484 232 Y N 7.891 128.170 120.300 -0.036 0.000 2.328 232 Y HA 0.577 5.125 4.550 -0.003 0.000 0.337 232 Y C -0.946 174.864 175.900 -0.150 0.000 1.008 232 Y CA -0.677 57.330 58.100 -0.154 0.000 1.129 232 Y CB 0.897 39.042 38.460 -0.524 0.000 1.185 232 Y HN 0.353 nan 8.280 nan 0.000 0.476 233 L N 6.890 127.691 121.223 -0.703 0.000 2.313 233 L HA 0.796 5.134 4.340 -0.002 0.000 0.283 233 L C 0.269 176.522 176.870 -1.028 0.000 1.013 233 L CA -0.809 53.643 54.840 -0.647 0.000 0.816 233 L CB 1.497 43.350 42.059 -0.342 0.000 1.236 233 L HN 0.842 nan 8.230 nan 0.000 0.419 234 G N 0.803 108.823 108.800 -1.300 0.000 2.605 234 G HA2 0.650 4.608 3.960 -0.002 0.000 0.296 234 G HA3 0.650 4.608 3.960 -0.002 0.000 0.296 234 G C -1.637 172.384 174.900 -1.465 0.000 1.304 234 G CA -0.423 43.819 45.100 -1.430 0.000 0.941 234 G HN 0.464 nan 8.290 nan 0.000 0.475 235 S N -1.259 113.934 115.700 -0.845 0.000 2.556 235 S HA 0.579 5.048 4.470 -0.002 0.000 0.271 235 S C -0.719 173.689 174.600 -0.321 0.000 1.135 235 S CA -0.585 57.305 58.200 -0.517 0.000 0.858 235 S CB 1.102 64.110 63.200 -0.320 0.000 1.114 235 S HN 0.378 nan 8.310 nan 0.000 0.468 236 F N 1.859 121.901 119.950 0.154 0.000 2.765 236 F HA 0.270 4.795 4.527 -0.003 0.000 0.302 236 F C 2.291 178.173 175.800 0.136 0.000 1.111 236 F CA 0.032 58.154 58.000 0.203 0.000 1.359 236 F CB -0.028 39.075 39.000 0.173 0.000 1.097 236 F HN 0.483 nan 8.300 nan 0.000 0.577 237 S N 0.068 115.871 115.700 0.171 0.000 2.356 237 S HA -0.127 4.342 4.470 -0.002 0.000 0.223 237 S C 2.034 176.715 174.600 0.134 0.000 1.032 237 S CA 1.200 59.476 58.200 0.126 0.000 1.005 237 S CB -0.043 63.175 63.200 0.029 0.000 0.867 237 S HN 0.155 nan 8.310 nan 0.000 0.449 238 K N 1.342 121.779 120.400 0.060 0.000 2.426 238 K HA 0.150 4.469 4.320 -0.002 0.000 0.193 238 K C 1.609 178.319 176.600 0.184 0.000 1.028 238 K CA 0.446 56.766 56.287 0.056 0.000 1.047 238 K CB -0.186 32.252 32.500 -0.103 0.000 0.821 238 K HN 0.522 nan 8.250 nan 0.000 0.513 239 V N -3.233 116.835 119.914 0.255 0.000 3.635 239 V HA 0.215 4.333 4.120 -0.002 0.000 0.266 239 V C 1.312 177.609 176.094 0.337 0.000 1.316 239 V CA -0.048 62.447 62.300 0.325 0.000 1.060 239 V CB 0.073 32.145 31.823 0.415 0.000 0.820 239 V HN 0.070 nan 8.190 nan 0.000 0.447 240 L N -0.185 121.238 121.223 0.333 0.000 2.681 240 L HA 0.677 5.016 4.340 -0.002 0.000 0.163 240 L C 0.320 177.397 176.870 0.345 0.000 1.188 240 L CA 1.276 56.294 54.840 0.298 0.000 0.944 240 L CB 0.973 43.172 42.059 0.233 0.000 1.835 240 L HN 0.276 nan 8.230 nan 0.000 0.510 241 S N -0.510 115.358 115.700 0.281 0.000 2.653 241 S HA 0.490 4.959 4.470 -0.002 0.000 0.268 241 S C -2.483 172.210 174.600 0.156 0.000 1.153 241 S CA -0.703 57.618 58.200 0.201 0.000 1.036 241 S CB 1.316 64.514 63.200 -0.004 0.000 1.103 241 S HN 0.054 nan 8.310 nan 0.000 0.466 242 P HA 0.086 nan 4.420 nan 0.000 0.217 242 P C 1.578 178.910 177.300 0.053 0.000 1.151 242 P CA 1.053 64.226 63.100 0.121 0.000 0.828 242 P CB 0.003 31.795 31.700 0.152 0.000 0.788 243 G N -0.457 108.337 108.800 -0.010 0.000 2.509 243 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.218 243 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.218 243 G C 1.364 176.238 174.900 -0.043 0.000 1.124 243 G CA 0.266 45.338 45.100 -0.048 0.000 0.776 243 G HN 0.239 nan 8.290 nan 0.000 0.547 244 L N -0.528 120.675 121.223 -0.032 0.000 2.313 244 L HA 0.098 4.437 4.340 -0.002 0.000 0.214 244 L C 0.769 177.645 176.870 0.011 0.000 1.119 244 L CA -0.136 54.690 54.840 -0.024 0.000 0.809 244 L CB -0.055 41.989 42.059 -0.026 0.000 0.933 244 L HN 0.130 nan 8.230 nan 0.000 0.449 245 R N -0.055 120.466 120.500 0.036 0.000 3.146 245 R HA -0.127 4.212 4.340 -0.002 0.000 0.250 245 R C -1.201 175.150 176.300 0.086 0.000 0.912 245 R CA 0.194 56.325 56.100 0.052 0.000 0.633 245 R CB -2.741 27.577 30.300 0.029 0.000 1.180 245 R HN 0.086 nan 8.270 nan 0.000 0.464 246 V N -0.008 119.994 119.914 0.147 0.000 2.482 246 V HA 0.862 4.981 4.120 -0.002 0.000 0.295 246 V C 0.319 176.640 176.094 0.379 0.000 1.026 246 V CA -0.069 62.376 62.300 0.241 0.000 0.856 246 V CB 1.929 33.876 31.823 0.207 0.000 1.001 246 V HN 0.721 nan 8.190 nan 0.000 0.424 247 A N 4.664 127.659 122.820 0.292 0.000 2.535 247 A HA 1.101 5.420 4.320 -0.002 0.000 0.296 247 A C -1.523 176.194 177.584 0.221 0.000 1.248 247 A CA -0.572 51.531 52.037 0.110 0.000 0.686 247 A CB 2.082 21.013 19.000 -0.115 0.000 1.315 247 A HN 1.409 nan 8.150 nan 0.000 0.460 248 F N -3.130 116.838 119.950 0.030 0.000 2.665 248 F HA 0.838 5.364 4.527 -0.002 0.000 0.308 248 F C -0.397 175.388 175.800 -0.025 0.000 1.112 248 F CA -0.777 57.251 58.000 0.046 0.000 0.972 248 F CB 1.262 40.321 39.000 0.098 0.000 1.295 248 F HN 1.010 nan 8.300 nan 0.000 0.440 249 A N 1.712 124.659 122.820 0.210 0.000 2.350 249 A HA 0.870 5.189 4.320 -0.002 0.000 0.324 249 A C -1.612 176.086 177.584 0.190 0.000 1.118 249 A CA -0.959 51.156 52.037 0.131 0.000 0.783 249 A CB 1.674 20.718 19.000 0.074 0.000 1.236 249 A HN 0.875 nan 8.150 nan 0.000 0.457 250 V N 1.071 121.071 119.914 0.144 0.000 2.531 250 V HA 0.822 4.941 4.120 -0.002 0.000 0.301 250 V C 0.185 176.342 176.094 0.106 0.000 1.034 250 V CA 0.225 62.568 62.300 0.071 0.000 0.865 250 V CB 1.133 32.887 31.823 -0.114 0.000 0.995 250 V HN 1.561 nan 8.190 nan 0.000 0.424 251 A N 2.653 125.565 122.820 0.153 0.000 2.610 251 A HA 0.618 4.937 4.320 -0.002 0.000 0.291 251 A C -0.717 176.983 177.584 0.195 0.000 1.086 251 A CA -0.655 51.509 52.037 0.211 0.000 0.677 251 A CB 1.182 20.290 19.000 0.180 0.000 1.278 251 A HN 0.916 nan 8.150 nan 0.000 0.414 252 H N 1.100 120.236 119.070 0.110 0.000 3.092 252 H HA 0.009 4.565 4.556 -0.001 0.000 0.332 252 H C -1.607 173.755 175.328 0.057 0.000 1.029 252 H CA 0.152 56.236 56.048 0.061 0.000 1.376 252 H CB 0.931 30.706 29.762 0.020 0.000 1.329 252 H HN 0.235 nan 8.280 nan 0.000 0.598 253 P HA -0.196 nan 4.420 nan 0.000 0.218 253 P C 1.069 178.416 177.300 0.077 0.000 1.154 253 P CA 1.960 64.988 63.100 -0.119 0.000 0.872 253 P CB 0.203 31.761 31.700 -0.236 0.000 0.790 254 E N -0.863 119.521 120.200 0.307 0.000 2.047 254 E HA -0.120 4.228 4.350 -0.002 0.000 0.191 254 E C 2.134 178.829 176.600 0.158 0.000 0.987 254 E CA 1.161 57.696 56.400 0.225 0.000 0.799 254 E CB -0.549 29.285 29.700 0.224 0.000 0.752 254 E HN 0.158 nan 8.360 nan 0.000 0.449 255 A N 1.313 124.263 122.820 0.217 0.000 1.877 255 A HA -0.166 4.152 4.320 -0.002 0.000 0.216 255 A C 2.192 179.852 177.584 0.126 0.000 1.186 255 A CA 0.985 53.128 52.037 0.177 0.000 0.620 255 A CB -0.630 18.531 19.000 0.268 0.000 0.822 255 A HN 0.199 nan 8.150 nan 0.000 0.443 256 L N -0.175 121.125 121.223 0.128 0.000 2.042 256 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 256 L C 2.655 179.561 176.870 0.060 0.000 1.076 256 L CA 2.635 57.529 54.840 0.090 0.000 0.749 256 L CB -0.587 41.518 42.059 0.077 0.000 0.893 256 L HN 0.632 nan 8.230 nan 0.000 0.432 257 Q N -0.913 118.917 119.800 0.050 0.000 2.077 257 Q HA -0.265 4.073 4.340 -0.002 0.000 0.206 257 Q C 2.085 178.094 176.000 0.015 0.000 0.989 257 Q CA 1.842 57.662 55.803 0.029 0.000 0.853 257 Q CB 0.004 28.757 28.738 0.025 0.000 0.907 257 Q HN 0.357 nan 8.270 nan 0.000 0.418 258 K N 0.302 120.704 120.400 0.002 0.000 2.057 258 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 258 K C 2.164 178.753 176.600 -0.019 0.000 1.049 258 K CA 0.981 57.248 56.287 -0.033 0.000 0.931 258 K CB -0.383 32.058 32.500 -0.099 0.000 0.714 258 K HN 0.338 nan 8.250 nan 0.000 0.440 259 L N 0.589 121.818 121.223 0.010 0.000 2.046 259 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 259 L C 2.478 179.370 176.870 0.037 0.000 1.077 259 L CA 0.826 55.685 54.840 0.033 0.000 0.747 259 L CB -0.685 41.413 42.059 0.065 0.000 0.896 259 L HN -0.118 nan 8.230 nan 0.000 0.432 260 V N -0.270 119.667 119.914 0.039 0.000 2.255 260 V HA -0.344 3.775 4.120 -0.002 0.000 0.247 260 V C 2.485 178.596 176.094 0.029 0.000 1.051 260 V CA 1.954 64.278 62.300 0.040 0.000 1.018 260 V CB -0.610 31.236 31.823 0.037 0.000 0.641 260 V HN 0.509 nan 8.190 nan 0.000 0.445 261 Q N -0.412 119.397 119.800 0.016 0.000 2.124 261 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 261 Q C 2.372 178.375 176.000 0.006 0.000 0.977 261 Q CA 1.598 57.405 55.803 0.007 0.000 0.850 261 Q CB -0.398 28.339 28.738 -0.003 0.000 0.901 261 Q HN 0.687 nan 8.270 nan 0.000 0.429 262 A N 1.494 124.316 122.820 0.005 0.000 1.930 262 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 262 A C 2.002 179.598 177.584 0.020 0.000 1.175 262 A CA 1.542 53.584 52.037 0.007 0.000 0.627 262 A CB -0.354 18.648 19.000 0.002 0.000 0.815 262 A HN 0.215 nan 8.150 nan 0.000 0.443 263 K N -0.315 120.103 120.400 0.030 0.000 2.097 263 K HA -0.174 4.145 4.320 -0.002 0.000 0.205 263 K C 2.140 178.764 176.600 0.040 0.000 1.050 263 K CA 1.359 57.670 56.287 0.041 0.000 0.938 263 K CB -0.227 32.307 32.500 0.056 0.000 0.718 263 K HN 0.624 nan 8.250 nan 0.000 0.442 264 Q N -0.406 119.415 119.800 0.035 0.000 2.096 264 Q HA -0.184 4.154 4.340 -0.002 0.000 0.208 264 Q C 2.112 178.122 176.000 0.018 0.000 0.993 264 Q CA 1.778 57.598 55.803 0.029 0.000 0.862 264 Q CB -0.376 28.372 28.738 0.016 0.000 0.915 264 Q HN 0.542 nan 8.270 nan 0.000 0.416 265 G N -0.042 108.766 108.800 0.013 0.000 2.484 265 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.218 265 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.218 265 G C 1.376 176.283 174.900 0.012 0.000 1.130 265 G CA 0.670 45.775 45.100 0.009 0.000 0.784 265 G HN 0.398 nan 8.290 nan 0.000 0.543 266 A N 1.188 124.018 122.820 0.017 0.000 1.874 266 A HA 0.185 4.503 4.320 -0.002 0.000 0.214 266 A C 1.669 179.260 177.584 0.012 0.000 1.189 266 A CA 2.031 54.078 52.037 0.016 0.000 0.615 266 A CB 0.079 19.092 19.000 0.022 0.000 0.830 266 A HN 0.435 nan 8.150 nan 0.000 0.443 267 D N -3.082 117.327 120.400 0.015 0.000 2.619 267 D HA 0.219 4.858 4.640 -0.002 0.000 0.300 267 D C 0.672 176.973 176.300 0.001 0.000 1.502 267 D CA 0.309 54.309 54.000 0.001 0.000 0.865 267 D CB -0.907 39.886 40.800 -0.012 0.000 1.343 267 D HN 0.303 nan 8.370 nan 0.000 0.447 268 L N -0.490 120.754 121.223 0.034 0.000 3.519 268 L HA -0.319 4.019 4.340 -0.002 0.000 0.056 268 L C 0.395 177.371 176.870 0.178 0.000 4.396 268 L CA 2.249 57.141 54.840 0.087 0.000 0.548 268 L CB -1.986 40.139 42.059 0.110 0.000 3.530 268 L HN 0.666 nan 8.230 nan 0.000 0.816 269 H N -1.579 117.534 119.070 0.071 0.000 3.017 269 H HA 0.452 5.008 4.556 -0.001 0.000 0.346 269 H C -0.962 174.410 175.328 0.073 0.000 1.286 269 H CA -0.170 55.923 56.048 0.074 0.000 1.120 269 H CB 1.311 31.126 29.762 0.087 0.000 1.860 269 H HN 0.044 nan 8.280 nan 0.000 0.542 270 T N 4.224 118.864 114.554 0.144 0.000 2.901 270 T HA 0.171 4.519 4.350 -0.002 0.000 0.301 270 T C -2.272 172.488 174.700 0.100 0.000 1.012 270 T CA -0.730 61.416 62.100 0.075 0.000 1.135 270 T CB 0.473 69.413 68.868 0.121 0.000 0.936 270 T HN 0.390 nan 8.240 nan 0.000 0.539 271 P HA 0.058 nan 4.420 nan 0.000 0.266 271 P C 0.837 178.180 177.300 0.072 0.000 1.195 271 P CA -0.143 62.966 63.100 0.015 0.000 0.768 271 P CB 0.511 32.191 31.700 -0.034 0.000 0.838 272 M N 2.089 121.743 119.600 0.091 0.000 2.236 272 M HA -0.070 4.408 4.480 -0.002 0.000 0.266 272 M C 1.850 178.075 176.300 -0.126 0.000 1.070 272 M CA 1.176 56.472 55.300 -0.007 0.000 1.137 272 M CB -1.357 31.230 32.600 -0.020 0.000 1.378 272 M HN 0.292 nan 8.290 nan 0.000 0.426 273 L N 1.461 122.627 121.223 -0.094 0.000 2.042 273 L HA -0.198 4.140 4.340 -0.002 0.000 0.210 273 L C 1.824 178.616 176.870 -0.129 0.000 1.076 273 L CA 1.911 56.678 54.840 -0.122 0.000 0.749 273 L CB -0.907 41.099 42.059 -0.087 0.000 0.893 273 L HN 0.368 nan 8.230 nan 0.000 0.432 274 N N -1.232 117.414 118.700 -0.090 0.000 2.216 274 N HA -0.170 4.569 4.740 -0.002 0.000 0.183 274 N C 1.693 177.147 175.510 -0.095 0.000 1.017 274 N CA 1.310 54.312 53.050 -0.079 0.000 0.861 274 N CB -0.096 38.367 38.487 -0.039 0.000 0.986 274 N HN 0.591 nan 8.380 nan 0.000 0.428 275 Q N 0.952 120.703 119.800 -0.082 0.000 2.020 275 Q HA -0.056 4.282 4.340 -0.002 0.000 0.202 275 Q C 2.207 178.119 176.000 -0.148 0.000 0.982 275 Q CA 1.337 57.102 55.803 -0.063 0.000 0.838 275 Q CB -0.144 28.607 28.738 0.021 0.000 0.899 275 Q HN 0.373 nan 8.270 nan 0.000 0.423 276 M N 0.214 119.597 119.600 -0.361 0.000 2.106 276 M HA -0.210 4.269 4.480 -0.002 0.000 0.259 276 M C 2.237 178.429 176.300 -0.180 0.000 1.068 276 M CA 1.176 56.217 55.300 -0.432 0.000 1.100 276 M CB -0.400 31.853 32.600 -0.579 0.000 1.351 276 M HN 0.202 nan 8.290 nan 0.000 0.404 277 L N 0.123 121.240 121.223 -0.177 0.000 2.046 277 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 277 L C 2.203 178.954 176.870 -0.198 0.000 1.077 277 L CA 1.525 56.271 54.840 -0.156 0.000 0.747 277 L CB -0.516 41.463 42.059 -0.133 0.000 0.896 277 L HN 0.027 nan 8.230 nan 0.000 0.432 278 V N -0.203 119.568 119.914 -0.239 0.000 2.343 278 V HA -0.330 3.788 4.120 -0.002 0.000 0.247 278 V C 2.629 178.424 176.094 -0.498 0.000 1.051 278 V CA 2.102 64.161 62.300 -0.401 0.000 1.036 278 V CB -1.015 30.490 31.823 -0.530 0.000 0.654 278 V HN 0.690 nan 8.190 nan 0.000 0.451 279 H N -0.169 118.642 119.070 -0.432 0.000 2.363 279 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 279 H C 2.306 177.422 175.328 -0.352 0.000 1.074 279 H CA 1.400 57.170 56.048 -0.464 0.000 1.354 279 H CB 0.330 30.012 29.762 -0.133 0.000 1.397 279 H HN 0.381 nan 8.280 nan 0.000 0.516 280 E N 0.962 120.989 120.200 -0.288 0.000 2.110 280 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 280 E C 2.637 179.067 176.600 -0.284 0.000 0.988 280 E CA 0.523 56.762 56.400 -0.269 0.000 0.804 280 E CB -0.116 29.506 29.700 -0.129 0.000 0.745 280 E HN 0.539 nan 8.360 nan 0.000 0.458 281 L N 0.042 121.096 121.223 -0.282 0.000 2.109 281 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 281 L C 2.297 179.005 176.870 -0.271 0.000 1.086 281 L CA 0.785 55.488 54.840 -0.228 0.000 0.760 281 L CB -0.199 41.751 42.059 -0.182 0.000 0.910 281 L HN 0.074 nan 8.230 nan 0.000 0.437 282 L N -0.412 120.523 121.223 -0.481 0.000 2.590 282 L HA 0.016 4.354 4.340 -0.002 0.000 0.227 282 L C 2.362 179.007 176.870 -0.375 0.000 1.099 282 L CA 0.066 54.588 54.840 -0.531 0.000 0.872 282 L CB -0.234 41.175 42.059 -1.082 0.000 1.088 282 L HN 0.277 nan 8.230 nan 0.000 0.479 283 K N 0.758 120.879 120.400 -0.465 0.000 2.209 283 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 283 K C 0.231 176.834 176.600 0.004 0.000 1.048 283 K CA 1.010 57.167 56.287 -0.217 0.000 0.940 283 K CB 0.062 32.270 32.500 -0.485 0.000 0.729 283 K HN 0.311 nan 8.250 nan 0.000 0.451 284 E N -0.305 119.876 120.200 -0.032 0.000 2.234 284 E HA 0.306 4.655 4.350 -0.002 0.000 0.266 284 E C -0.456 176.177 176.600 0.056 0.000 0.877 284 E CA -0.365 56.051 56.400 0.028 0.000 0.758 284 E CB 1.899 31.600 29.700 0.001 0.000 1.170 284 E HN 0.375 nan 8.360 nan 0.000 0.415 285 G N 2.423 111.280 108.800 0.095 0.000 2.132 285 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.234 285 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.234 285 G C 0.353 175.355 174.900 0.168 0.000 0.989 285 G CA 0.232 45.390 45.100 0.096 0.000 0.676 285 G HN 0.573 nan 8.290 nan 0.000 0.522 286 F N 2.710 122.670 119.950 0.017 0.000 2.102 286 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 286 F C 2.701 178.500 175.800 -0.000 0.000 1.105 286 F CA 2.305 60.312 58.000 0.011 0.000 1.239 286 F CB -0.726 38.305 39.000 0.052 0.000 0.991 286 F HN 0.484 nan 8.300 nan 0.000 0.474 287 S N -0.008 115.668 115.700 -0.040 0.000 2.359 287 S HA -0.258 4.211 4.470 -0.002 0.000 0.224 287 S C 1.826 176.378 174.600 -0.080 0.000 1.035 287 S CA 1.577 59.700 58.200 -0.128 0.000 1.018 287 S CB -0.854 62.326 63.200 -0.033 0.000 0.876 287 S HN 0.485 nan 8.310 nan 0.000 0.448 288 E N 1.221 121.412 120.200 -0.014 0.000 2.077 288 E HA -0.015 4.333 4.350 -0.002 0.000 0.193 288 E C 2.282 178.876 176.600 -0.009 0.000 0.989 288 E CA 1.046 57.443 56.400 -0.005 0.000 0.800 288 E CB -0.280 29.429 29.700 0.014 0.000 0.746 288 E HN 0.561 nan 8.360 nan 0.000 0.452 289 R N 0.300 120.811 120.500 0.019 0.000 2.073 289 R HA -0.110 4.228 4.340 -0.002 0.000 0.234 289 R C 2.168 178.464 176.300 -0.008 0.000 1.134 289 R CA 1.180 57.304 56.100 0.040 0.000 0.952 289 R CB -0.269 30.118 30.300 0.145 0.000 0.850 289 R HN 0.192 nan 8.270 nan 0.000 0.433 290 L N 0.125 121.289 121.223 -0.098 0.000 2.083 290 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 290 L C 2.406 179.220 176.870 -0.093 0.000 1.083 290 L CA 1.195 55.959 54.840 -0.128 0.000 0.752 290 L CB -0.393 41.494 42.059 -0.287 0.000 0.899 290 L HN 0.200 nan 8.230 nan 0.000 0.433 291 E N 0.329 120.480 120.200 -0.082 0.000 2.085 291 E HA -0.249 4.099 4.350 -0.002 0.000 0.194 291 E C 2.349 178.909 176.600 -0.066 0.000 0.994 291 E CA 1.240 57.599 56.400 -0.067 0.000 0.801 291 E CB -0.078 29.599 29.700 -0.039 0.000 0.743 291 E HN 0.131 nan 8.360 nan 0.000 0.453 292 R N 0.192 120.659 120.500 -0.056 0.000 2.075 292 R HA -0.097 4.241 4.340 -0.002 0.000 0.232 292 R C 2.407 178.649 176.300 -0.098 0.000 1.126 292 R CA 1.498 57.557 56.100 -0.069 0.000 0.963 292 R CB -0.693 29.574 30.300 -0.054 0.000 0.858 292 R HN 0.331 nan 8.270 nan 0.000 0.435 293 V N 0.466 120.342 119.914 -0.063 0.000 2.343 293 V HA -0.203 3.915 4.120 -0.002 0.000 0.247 293 V C 2.231 178.323 176.094 -0.003 0.000 1.051 293 V CA 1.642 63.907 62.300 -0.059 0.000 1.036 293 V CB -0.474 31.415 31.823 0.110 0.000 0.654 293 V HN 0.278 nan 8.190 nan 0.000 0.451 294 R N -0.301 120.201 120.500 0.003 0.000 2.091 294 R HA -0.147 4.191 4.340 -0.002 0.000 0.238 294 R C 2.651 178.939 176.300 -0.020 0.000 1.136 294 R CA 2.231 58.346 56.100 0.025 0.000 0.959 294 R CB -0.428 29.790 30.300 -0.137 0.000 0.856 294 R HN 0.490 nan 8.270 nan 0.000 0.437 295 R N 0.013 120.458 120.500 -0.091 0.000 2.083 295 R HA -0.127 4.211 4.340 -0.002 0.000 0.237 295 R C 2.313 178.499 176.300 -0.190 0.000 1.137 295 R CA 1.605 57.626 56.100 -0.132 0.000 0.951 295 R CB -0.420 29.813 30.300 -0.112 0.000 0.851 295 R HN 0.053 nan 8.270 nan 0.000 0.434 296 V N -0.236 119.530 119.914 -0.247 0.000 2.295 296 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 296 V C 1.834 177.728 176.094 -0.334 0.000 1.049 296 V CA 1.817 63.906 62.300 -0.352 0.000 1.024 296 V CB -0.599 30.904 31.823 -0.534 0.000 0.648 296 V HN 0.357 nan 8.190 nan 0.000 0.447 297 Y N -0.231 120.042 120.300 -0.045 0.000 2.263 297 Y HA -0.139 4.409 4.550 -0.003 0.000 0.292 297 Y C 2.778 178.450 175.900 -0.379 0.000 1.130 297 Y CA 1.470 59.582 58.100 0.020 0.000 1.179 297 Y CB -0.254 38.363 38.460 0.262 0.000 0.998 297 Y HN 0.044 nan 8.280 nan 0.000 0.532 298 R N 1.031 121.162 120.500 -0.615 0.000 2.083 298 R HA -0.225 4.114 4.340 -0.002 0.000 0.237 298 R C 1.877 177.786 176.300 -0.651 0.000 1.137 298 R CA 2.086 57.458 56.100 -1.214 0.000 0.951 298 R CB -0.217 29.652 30.300 -0.718 0.000 0.851 298 R HN 0.436 nan 8.270 nan 0.000 0.434 299 E N 0.070 120.048 120.200 -0.369 0.000 2.085 299 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 299 E C 2.077 178.548 176.600 -0.216 0.000 0.994 299 E CA 1.526 57.778 56.400 -0.248 0.000 0.801 299 E CB 0.055 29.648 29.700 -0.178 0.000 0.743 299 E HN 0.344 nan 8.360 nan 0.000 0.453 300 K N 0.350 120.650 120.400 -0.166 0.000 2.057 300 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 300 K C 2.176 178.596 176.600 -0.299 0.000 1.050 300 K CA 0.982 57.233 56.287 -0.060 0.000 0.935 300 K CB -0.121 32.510 32.500 0.218 0.000 0.715 300 K HN 0.042 nan 8.250 nan 0.000 0.439 301 A N 1.522 123.965 122.820 -0.628 0.000 1.908 301 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 301 A C 2.060 179.367 177.584 -0.461 0.000 1.181 301 A CA 1.606 53.067 52.037 -0.960 0.000 0.627 301 A CB -0.562 17.996 19.000 -0.737 0.000 0.818 301 A HN 0.330 nan 8.150 nan 0.000 0.445 302 Q N -0.803 118.798 119.800 -0.331 0.000 2.084 302 Q HA -0.084 4.255 4.340 -0.002 0.000 0.202 302 Q C 2.425 178.365 176.000 -0.101 0.000 0.978 302 Q CA 1.390 57.084 55.803 -0.181 0.000 0.844 302 Q CB -0.387 28.246 28.738 -0.176 0.000 0.898 302 Q HN 0.699 nan 8.270 nan 0.000 0.426 303 A N 0.574 123.328 122.820 -0.110 0.000 1.898 303 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 303 A C 2.032 179.621 177.584 0.009 0.000 1.181 303 A CA 1.495 53.516 52.037 -0.027 0.000 0.620 303 A CB -0.443 18.545 19.000 -0.021 0.000 0.819 303 A HN 0.346 nan 8.150 nan 0.000 0.442 304 M N -0.149 119.415 119.600 -0.059 0.000 2.067 304 M HA -0.036 4.443 4.480 -0.002 0.000 0.260 304 M C 1.877 178.126 176.300 -0.085 0.000 1.069 304 M CA 1.642 56.908 55.300 -0.056 0.000 1.117 304 M CB -0.572 31.969 32.600 -0.099 0.000 1.334 304 M HN 0.352 nan 8.290 nan 0.000 0.407 305 L N -1.450 119.730 121.223 -0.072 0.000 2.083 305 L HA -0.255 4.084 4.340 -0.002 0.000 0.209 305 L C 2.749 179.636 176.870 0.028 0.000 1.083 305 L CA 1.521 56.359 54.840 -0.004 0.000 0.752 305 L CB -1.227 40.860 42.059 0.046 0.000 0.899 305 L HN 0.503 nan 8.230 nan 0.000 0.433 306 H N 0.280 119.325 119.070 -0.043 0.000 2.352 306 H HA -0.175 4.379 4.556 -0.002 0.000 0.299 306 H C 2.110 177.420 175.328 -0.029 0.000 1.097 306 H CA 1.642 57.674 56.048 -0.026 0.000 1.311 306 H CB 0.414 30.156 29.762 -0.032 0.000 1.377 306 H HN 0.356 nan 8.280 nan 0.000 0.504 307 A N 0.955 123.760 122.820 -0.026 0.000 1.897 307 A HA -0.055 4.264 4.320 -0.002 0.000 0.215 307 A C 2.781 180.278 177.584 -0.145 0.000 1.181 307 A CA 0.883 52.874 52.037 -0.077 0.000 0.620 307 A CB -0.723 18.270 19.000 -0.011 0.000 0.821 307 A HN 0.382 nan 8.150 nan 0.000 0.443 308 L N -0.337 120.767 121.223 -0.198 0.000 2.046 308 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 308 L C 2.037 178.838 176.870 -0.115 0.000 1.077 308 L CA 1.440 56.090 54.840 -0.318 0.000 0.747 308 L CB -0.699 40.911 42.059 -0.748 0.000 0.896 308 L HN 0.278 nan 8.230 nan 0.000 0.432 309 D N -0.137 120.253 120.400 -0.017 0.000 2.149 309 D HA -0.153 4.485 4.640 -0.002 0.000 0.198 309 D C 2.364 178.633 176.300 -0.051 0.000 0.990 309 D CA 1.075 55.100 54.000 0.041 0.000 0.839 309 D CB -0.089 40.717 40.800 0.009 0.000 0.948 309 D HN 0.259 nan 8.370 nan 0.000 0.460 310 R N 0.235 120.650 120.500 -0.141 0.000 2.062 310 R HA -0.018 4.320 4.340 -0.002 0.000 0.229 310 R C 1.805 178.059 176.300 -0.077 0.000 1.128 310 R CA 0.856 56.875 56.100 -0.135 0.000 0.960 310 R CB 0.075 30.259 30.300 -0.193 0.000 0.855 310 R HN 0.168 nan 8.270 nan 0.000 0.432 311 E N -0.011 120.141 120.200 -0.080 0.000 2.415 311 E HA 0.075 4.423 4.350 -0.002 0.000 0.197 311 E C 0.062 176.630 176.600 -0.052 0.000 1.007 311 E CA 0.252 56.614 56.400 -0.063 0.000 0.890 311 E CB 0.690 30.347 29.700 -0.071 0.000 0.891 311 E HN -0.001 nan 8.360 nan 0.000 0.496 312 V N 5.002 124.889 119.914 -0.045 0.000 2.394 312 V HA 0.193 4.311 4.120 -0.002 0.000 0.282 312 V C -2.160 173.952 176.094 0.029 0.000 1.031 312 V CA -1.868 60.422 62.300 -0.017 0.000 0.881 312 V CB 1.377 33.185 31.823 -0.025 0.000 0.982 312 V HN 0.001 nan 8.190 nan 0.000 0.451 313 P HA 0.074 nan 4.420 nan 0.000 0.265 313 P C 0.239 177.552 177.300 0.022 0.000 1.187 313 P CA -0.200 62.906 63.100 0.010 0.000 0.766 313 P CB 0.748 32.448 31.700 -0.001 0.000 0.820 314 K N 2.223 122.627 120.400 0.007 0.000 2.439 314 K HA -0.097 4.221 4.320 -0.002 0.000 0.197 314 K C 1.573 178.159 176.600 -0.022 0.000 1.041 314 K CA 0.877 57.159 56.287 -0.008 0.000 0.970 314 K CB -0.110 32.378 32.500 -0.020 0.000 0.773 314 K HN 0.618 nan 8.250 nan 0.000 0.479 315 E N 0.661 120.853 120.200 -0.014 0.000 2.478 315 E HA -0.044 4.304 4.350 -0.002 0.000 0.198 315 E C 0.207 176.795 176.600 -0.021 0.000 1.046 315 E CA 0.247 56.635 56.400 -0.020 0.000 0.870 315 E CB -0.115 29.575 29.700 -0.016 0.000 0.818 315 E HN -0.136 nan 8.360 nan 0.000 0.527 316 V N 2.116 122.026 119.914 -0.006 0.000 2.439 316 V HA 0.307 4.426 4.120 -0.002 0.000 0.282 316 V C 0.150 176.247 176.094 0.005 0.000 1.039 316 V CA -0.662 61.643 62.300 0.007 0.000 0.913 316 V CB 1.273 33.115 31.823 0.031 0.000 0.983 316 V HN 0.135 nan 8.190 nan 0.000 0.460 317 R N 4.337 124.820 120.500 -0.028 0.000 2.589 317 R HA 0.788 5.127 4.340 -0.002 0.000 0.293 317 R C -1.434 174.847 176.300 -0.032 0.000 0.963 317 R CA -0.668 55.354 56.100 -0.130 0.000 0.905 317 R CB 1.641 31.884 30.300 -0.095 0.000 1.144 317 R HN 0.779 nan 8.270 nan 0.000 0.459 318 Y N -2.562 117.719 120.300 -0.032 0.000 2.571 318 Y HA 0.475 5.024 4.550 -0.003 0.000 0.341 318 Y C -0.280 175.648 175.900 0.046 0.000 1.076 318 Y CA -1.548 56.543 58.100 -0.015 0.000 1.029 318 Y CB 0.799 39.232 38.460 -0.045 0.000 1.308 318 Y HN 0.665 nan 8.280 nan 0.000 0.461 319 T N -0.158 114.559 114.554 0.270 0.000 2.860 319 T HA 0.548 4.897 4.350 -0.002 0.000 0.299 319 T C -0.346 174.505 174.700 0.252 0.000 1.045 319 T CA -0.914 61.318 62.100 0.220 0.000 1.071 319 T CB 0.685 69.705 68.868 0.254 0.000 0.985 319 T HN 0.762 nan 8.240 nan 0.000 0.537 320 R N 2.225 122.834 120.500 0.182 0.000 2.371 320 R HA 0.395 4.734 4.340 -0.002 0.000 0.312 320 R C -2.548 173.857 176.300 0.175 0.000 0.980 320 R CA -1.809 54.398 56.100 0.179 0.000 0.867 320 R CB 1.243 31.619 30.300 0.127 0.000 1.163 320 R HN 0.590 nan 8.270 nan 0.000 0.492 321 P HA 0.153 nan 4.420 nan 0.000 0.274 321 P C -0.464 176.931 177.300 0.159 0.000 1.231 321 P CA -0.432 62.781 63.100 0.189 0.000 0.790 321 P CB 1.212 33.072 31.700 0.268 0.000 0.951 322 K N 0.421 120.845 120.400 0.041 0.000 2.387 322 K HA 0.442 4.760 4.320 -0.002 0.000 0.203 322 K C 0.689 176.835 176.600 -0.757 0.000 1.030 322 K CA -0.167 56.129 56.287 0.014 0.000 1.099 322 K CB 0.790 33.428 32.500 0.229 0.000 0.863 322 K HN 0.760 nan 8.250 nan 0.000 0.529 323 G N -0.536 107.228 108.800 -1.727 0.000 2.320 323 G HA2 0.384 4.342 3.960 -0.002 0.000 0.296 323 G HA3 0.384 4.342 3.960 -0.002 0.000 0.296 323 G C -0.215 173.585 174.900 -1.834 0.000 1.306 323 G CA -0.264 42.979 45.100 -3.095 0.000 0.836 323 G HN 0.216 nan 8.290 nan 0.000 0.517 324 G N -0.968 107.077 108.800 -1.259 0.000 2.575 324 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.267 324 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.267 324 G C 0.898 175.492 174.900 -0.510 0.000 1.264 324 G CA 1.103 45.855 45.100 -0.579 0.000 0.935 324 G HN 1.313 nan 8.290 nan 0.000 0.568 325 M N -0.599 118.426 119.600 -0.958 0.000 2.279 325 M HA 0.399 4.877 4.480 -0.002 0.000 0.306 325 M C -0.491 174.776 176.300 -1.723 0.000 0.965 325 M CA 0.349 54.774 55.300 -1.458 0.000 1.038 325 M CB 0.740 32.368 32.600 -1.618 0.000 1.636 325 M HN 0.223 nan 8.290 nan 0.000 0.574 326 F N -0.312 119.337 119.950 -0.502 0.000 2.546 326 F HA 0.582 5.107 4.527 -0.003 0.000 0.320 326 F C -0.212 175.676 175.800 0.146 0.000 1.076 326 F CA -1.489 56.392 58.000 -0.199 0.000 0.928 326 F CB 1.150 40.054 39.000 -0.159 0.000 1.189 326 F HN -0.440 nan 8.300 nan 0.000 0.465 327 V N 2.001 122.171 119.914 0.426 0.000 2.513 327 V HA 0.286 4.405 4.120 -0.002 0.000 0.299 327 V C -1.029 175.255 176.094 0.317 0.000 1.035 327 V CA -0.966 61.543 62.300 0.348 0.000 0.889 327 V CB 2.084 34.054 31.823 0.245 0.000 0.988 327 V HN 0.819 nan 8.190 nan 0.000 0.440 328 W N 7.137 128.481 121.300 0.073 0.000 2.475 328 W HA 0.669 5.327 4.660 -0.002 0.000 0.317 328 W C -1.002 175.547 176.519 0.050 0.000 1.046 328 W CA -0.843 56.502 57.345 -0.000 0.000 1.215 328 W CB 1.773 31.206 29.460 -0.045 0.000 1.335 328 W HN 0.576 nan 8.180 nan 0.000 0.471 329 M N 5.373 124.717 119.600 -0.426 0.000 2.456 329 M HA 0.355 4.833 4.480 -0.002 0.000 0.324 329 M C -1.238 174.741 176.300 -0.535 0.000 1.124 329 M CA -0.105 54.990 55.300 -0.342 0.000 0.959 329 M CB 1.881 34.312 32.600 -0.282 0.000 1.692 329 M HN 0.452 nan 8.290 nan 0.000 0.444 330 E N 5.090 125.122 120.200 -0.280 0.000 2.185 330 E HA 0.429 4.778 4.350 -0.002 0.000 0.261 330 E C -1.449 175.072 176.600 -0.132 0.000 0.879 330 E CA -0.565 55.702 56.400 -0.221 0.000 0.756 330 E CB 2.068 31.698 29.700 -0.115 0.000 1.152 330 E HN 0.659 nan 8.360 nan 0.000 0.416 331 L N 4.727 125.872 121.223 -0.130 0.000 2.350 331 L HA 0.421 4.759 4.340 -0.002 0.000 0.275 331 L C -1.822 175.014 176.870 -0.057 0.000 1.099 331 L CA -1.841 52.948 54.840 -0.084 0.000 0.808 331 L CB 0.174 42.186 42.059 -0.079 0.000 1.149 331 L HN 0.317 nan 8.230 nan 0.000 0.442 332 P HA 0.087 nan 4.420 nan 0.000 0.289 332 P C -0.669 176.616 177.300 -0.025 0.000 1.299 332 P CA -0.512 62.570 63.100 -0.030 0.000 0.766 332 P CB 0.385 32.071 31.700 -0.024 0.000 1.226 333 K N -0.999 119.389 120.400 -0.020 0.000 3.003 333 K HA -0.208 4.111 4.320 -0.002 0.000 0.257 333 K C 0.985 177.576 176.600 -0.015 0.000 0.958 333 K CA 0.665 56.943 56.287 -0.015 0.000 0.707 333 K CB -2.376 30.116 32.500 -0.012 0.000 1.279 333 K HN 0.944 nan 8.250 nan 0.000 0.479 334 G N -0.075 108.712 108.800 -0.021 0.000 2.269 334 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.277 334 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.277 334 G C 0.217 175.108 174.900 -0.016 0.000 1.008 334 G CA 0.250 45.337 45.100 -0.022 0.000 0.774 334 G HN 0.234 nan 8.290 nan 0.000 0.511 335 L N 0.633 121.847 121.223 -0.015 0.000 2.559 335 L HA 0.221 4.559 4.340 -0.002 0.000 0.282 335 L C 1.257 178.126 176.870 -0.001 0.000 1.232 335 L CA 0.712 55.549 54.840 -0.005 0.000 0.885 335 L CB 0.710 42.764 42.059 -0.009 0.000 1.131 335 L HN 0.323 nan 8.230 nan 0.000 0.498 336 S N 2.342 118.053 115.700 0.019 0.000 2.499 336 S HA 0.378 4.847 4.470 -0.002 0.000 0.275 336 S C 1.192 175.837 174.600 0.075 0.000 1.257 336 S CA -0.160 58.062 58.200 0.035 0.000 1.050 336 S CB 1.138 64.362 63.200 0.041 0.000 0.937 336 S HN 0.713 nan 8.310 nan 0.000 0.490 337 A N 4.876 127.748 122.820 0.086 0.000 1.972 337 A HA -0.054 4.264 4.320 -0.002 0.000 0.219 337 A C 1.991 179.751 177.584 0.294 0.000 1.169 337 A CA 1.238 53.391 52.037 0.194 0.000 0.635 337 A CB -0.447 18.658 19.000 0.174 0.000 0.810 337 A HN 0.919 nan 8.150 nan 0.000 0.446 338 E N -0.396 119.904 120.200 0.167 0.000 2.106 338 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 338 E C 2.157 178.875 176.600 0.196 0.000 0.984 338 E CA 1.069 57.553 56.400 0.141 0.000 0.806 338 E CB -0.500 29.230 29.700 0.051 0.000 0.750 338 E HN 0.596 nan 8.360 nan 0.000 0.458 339 G N 1.919 110.809 108.800 0.150 0.000 2.404 339 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.215 339 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.215 339 G C 1.636 176.635 174.900 0.165 0.000 1.174 339 G CA 0.584 45.762 45.100 0.129 0.000 0.780 339 G HN 0.177 nan 8.290 nan 0.000 0.537 340 L N -0.096 121.257 121.223 0.218 0.000 2.042 340 L HA 0.052 4.391 4.340 -0.002 0.000 0.210 340 L C 2.458 179.550 176.870 0.370 0.000 1.076 340 L CA 1.755 56.760 54.840 0.275 0.000 0.749 340 L CB -0.691 41.535 42.059 0.279 0.000 0.893 340 L HN 0.256 nan 8.230 nan 0.000 0.432 341 F N 0.291 120.381 119.950 0.234 0.000 2.126 341 F HA -0.236 4.289 4.527 -0.002 0.000 0.299 341 F C 2.518 178.260 175.800 -0.097 0.000 1.096 341 F CA 1.739 59.631 58.000 -0.179 0.000 1.255 341 F CB -0.215 38.562 39.000 -0.371 0.000 0.997 341 F HN 0.006 nan 8.300 nan 0.000 0.479 342 R N -0.047 120.492 120.500 0.064 0.000 2.081 342 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 342 R C 2.406 178.656 176.300 -0.084 0.000 1.131 342 R CA 1.326 57.407 56.100 -0.033 0.000 0.960 342 R CB -0.315 30.035 30.300 0.085 0.000 0.856 342 R HN 0.242 nan 8.270 nan 0.000 0.436 343 R N 0.406 120.898 120.500 -0.013 0.000 2.073 343 R HA -0.058 4.280 4.340 -0.002 0.000 0.234 343 R C 2.281 178.561 176.300 -0.034 0.000 1.134 343 R CA 1.532 57.628 56.100 -0.005 0.000 0.952 343 R CB -0.669 29.653 30.300 0.037 0.000 0.850 343 R HN 0.225 nan 8.270 nan 0.000 0.433 344 A N 1.550 124.355 122.820 -0.025 0.000 1.933 344 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 344 A C 2.283 179.782 177.584 -0.141 0.000 1.175 344 A CA 0.960 52.990 52.037 -0.011 0.000 0.628 344 A CB -0.590 18.505 19.000 0.159 0.000 0.814 344 A HN 0.220 nan 8.150 nan 0.000 0.444 345 L N -0.402 120.613 121.223 -0.347 0.000 2.083 345 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 345 L C 2.342 179.104 176.870 -0.180 0.000 1.083 345 L CA 1.566 56.178 54.840 -0.379 0.000 0.752 345 L CB -0.461 41.233 42.059 -0.608 0.000 0.899 345 L HN 0.462 nan 8.230 nan 0.000 0.433 346 E N 0.030 120.153 120.200 -0.129 0.000 2.265 346 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 346 E C 1.079 177.653 176.600 -0.044 0.000 0.996 346 E CA 0.755 57.114 56.400 -0.068 0.000 0.832 346 E CB 0.053 29.727 29.700 -0.044 0.000 0.756 346 E HN 0.549 nan 8.360 nan 0.000 0.491 347 E N 0.748 120.924 120.200 -0.040 0.000 2.437 347 E HA 0.059 4.408 4.350 -0.002 0.000 0.195 347 E C -0.246 176.347 176.600 -0.011 0.000 1.029 347 E CA -0.341 56.051 56.400 -0.014 0.000 0.948 347 E CB -0.020 29.684 29.700 0.007 0.000 1.082 347 E HN 0.076 nan 8.360 nan 0.000 0.456 348 N N 0.008 118.686 118.700 -0.036 0.000 2.747 348 N HA -0.140 4.598 4.740 -0.002 0.000 0.249 348 N C -0.942 174.557 175.510 -0.018 0.000 1.107 348 N CA 0.529 53.558 53.050 -0.034 0.000 0.707 348 N CB -1.496 36.978 38.487 -0.021 0.000 1.054 348 N HN 0.016 nan 8.380 nan 0.000 0.555 349 V N -0.112 119.797 119.914 -0.008 0.000 2.487 349 V HA 0.827 4.945 4.120 -0.002 0.000 0.298 349 V C 0.212 176.326 176.094 0.033 0.000 1.028 349 V CA -0.727 61.623 62.300 0.083 0.000 0.860 349 V CB 1.920 33.868 31.823 0.209 0.000 0.991 349 V HN 0.325 nan 8.190 nan 0.000 0.427 350 A N 5.496 128.375 122.820 0.099 0.000 2.342 350 A HA 1.023 5.342 4.320 -0.002 0.000 0.323 350 A C -0.878 176.916 177.584 0.351 0.000 1.125 350 A CA -0.439 51.636 52.037 0.064 0.000 0.785 350 A CB 1.085 20.127 19.000 0.069 0.000 1.221 350 A HN 0.994 nan 8.150 nan 0.000 0.463 351 F N -0.008 120.171 119.950 0.381 0.000 2.726 351 F HA 0.777 5.303 4.527 -0.003 0.000 0.324 351 F C -0.988 175.047 175.800 0.392 0.000 1.140 351 F CA -1.399 56.829 58.000 0.379 0.000 0.964 351 F CB 1.216 40.391 39.000 0.292 0.000 1.399 351 F HN 0.231 nan 8.300 nan 0.000 0.491 352 V N 2.067 122.344 119.914 0.605 0.000 2.318 352 V HA 0.382 4.500 4.120 -0.002 0.000 0.271 352 V C -2.342 174.073 176.094 0.534 0.000 1.030 352 V CA -1.941 60.608 62.300 0.415 0.000 0.844 352 V CB 0.600 32.691 31.823 0.446 0.000 1.015 352 V HN 0.511 nan 8.190 nan 0.000 0.460 353 P HA 0.058 nan 4.420 nan 0.000 0.266 353 P C 1.068 178.605 177.300 0.394 0.000 1.193 353 P CA 0.400 63.700 63.100 0.334 0.000 0.770 353 P CB 0.754 32.499 31.700 0.075 0.000 0.836 354 G N 2.194 111.225 108.800 0.386 0.000 2.623 354 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.214 354 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.214 354 G C 1.674 177.062 174.900 0.814 0.000 1.138 354 G CA 0.620 46.141 45.100 0.701 0.000 0.794 354 G HN 0.612 nan 8.290 nan 0.000 0.535 355 G N 2.017 111.080 108.800 0.438 0.000 2.599 355 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.219 355 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.219 355 G C -0.050 175.047 174.900 0.329 0.000 1.193 355 G CA 1.256 46.555 45.100 0.331 0.000 0.778 355 G HN 0.423 nan 8.290 nan 0.000 0.589 356 P HA 0.047 nan 4.420 nan 0.000 0.234 356 P C 0.818 177.996 177.300 -0.202 0.000 1.167 356 P CA 0.443 63.481 63.100 -0.104 0.000 0.763 356 P CB -0.130 31.413 31.700 -0.262 0.000 0.835 357 F N -2.360 117.615 119.950 0.042 0.000 2.780 357 F HA 0.165 4.690 4.527 -0.003 0.000 0.299 357 F C 0.763 176.357 175.800 -0.343 0.000 1.146 357 F CA 0.265 58.162 58.000 -0.172 0.000 1.428 357 F CB -0.445 38.417 39.000 -0.229 0.000 1.115 357 F HN -0.200 nan 8.300 nan 0.000 0.583 358 F N -0.486 119.512 119.950 0.079 0.000 2.361 358 F HA 0.452 4.977 4.527 -0.002 0.000 0.364 358 F C 1.098 176.833 175.800 -0.108 0.000 1.117 358 F CA -0.803 57.205 58.000 0.014 0.000 1.071 358 F CB 1.039 40.079 39.000 0.067 0.000 1.188 358 F HN -0.109 nan 8.300 nan 0.000 0.464 359 A N 2.889 125.648 122.820 -0.103 0.000 2.015 359 A HA -0.158 4.160 4.320 -0.002 0.000 0.219 359 A C 1.401 178.850 177.584 -0.226 0.000 1.163 359 A CA 1.464 53.252 52.037 -0.416 0.000 0.646 359 A CB -0.468 18.050 19.000 -0.802 0.000 0.806 359 A HN 0.850 nan 8.150 nan 0.000 0.448 360 N N -1.216 117.477 118.700 -0.012 0.000 2.214 360 N HA 0.414 5.153 4.740 -0.002 0.000 0.214 360 N C 0.425 175.974 175.510 0.064 0.000 1.132 360 N CA 0.303 53.384 53.050 0.051 0.000 0.856 360 N CB 0.774 39.317 38.487 0.093 0.000 1.020 360 N HN 0.619 nan 8.380 nan 0.000 0.509 361 G N -0.242 108.612 108.800 0.089 0.000 2.655 361 G HA2 0.278 4.236 3.960 -0.002 0.000 0.680 361 G HA3 0.278 4.236 3.960 -0.002 0.000 0.680 361 G C 0.053 174.945 174.900 -0.012 0.000 1.302 361 G CA -0.712 44.421 45.100 0.055 0.000 0.872 361 G HN 0.653 nan 8.290 nan 0.000 0.540 362 G N -1.750 106.979 108.800 -0.118 0.000 2.627 362 G HA2 0.511 4.469 3.960 -0.002 0.000 0.214 362 G HA3 0.511 4.469 3.960 -0.002 0.000 0.214 362 G C 1.609 176.165 174.900 -0.574 0.000 1.331 362 G CA 1.365 46.291 45.100 -0.290 0.000 0.891 362 G HN 3.190 nan 8.290 nan 0.000 0.539 363 G N -1.300 107.038 108.800 -0.769 0.000 2.179 363 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.257 363 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.257 363 G C 0.912 175.684 174.900 -0.213 0.000 1.010 363 G CA 1.385 46.002 45.100 -0.805 0.000 0.736 363 G HN 1.171 nan 8.290 nan 0.000 0.513 364 E N 0.562 120.670 120.200 -0.155 0.000 2.265 364 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 364 E C 2.098 178.678 176.600 -0.033 0.000 0.996 364 E CA 1.238 57.608 56.400 -0.050 0.000 0.832 364 E CB -0.168 29.505 29.700 -0.045 0.000 0.756 364 E HN 0.906 nan 8.360 nan 0.000 0.491 365 N N 0.761 119.419 118.700 -0.071 0.000 2.268 365 N HA -0.050 4.688 4.740 -0.002 0.000 0.204 365 N C 0.130 175.562 175.510 -0.130 0.000 1.124 365 N CA 0.116 53.122 53.050 -0.073 0.000 0.838 365 N CB 0.071 38.515 38.487 -0.071 0.000 0.994 365 N HN -0.044 nan 8.380 nan 0.000 0.489 366 T N -0.863 113.602 114.554 -0.147 0.000 2.950 366 T HA 0.742 5.090 4.350 -0.002 0.000 0.288 366 T C -0.145 174.326 174.700 -0.381 0.000 1.035 366 T CA -0.863 61.002 62.100 -0.392 0.000 1.028 366 T CB 1.945 70.553 68.868 -0.434 0.000 1.109 366 T HN 0.228 nan 8.240 nan 0.000 0.514 367 L N -1.587 119.207 121.223 -0.715 0.000 2.582 367 L HA 0.737 5.076 4.340 -0.002 0.000 0.257 367 L C -0.790 175.854 176.870 -0.376 0.000 0.974 367 L CA -1.434 53.197 54.840 -0.349 0.000 0.851 367 L CB 2.238 44.116 42.059 -0.301 0.000 1.424 367 L HN 0.811 nan 8.230 nan 0.000 0.412 368 R N 1.819 122.366 120.500 0.079 0.000 2.393 368 R HA 0.814 5.153 4.340 -0.002 0.000 0.310 368 R C -1.703 174.726 176.300 0.214 0.000 0.968 368 R CA -0.619 55.588 56.100 0.178 0.000 0.867 368 R CB 1.354 31.684 30.300 0.051 0.000 1.124 368 R HN 0.813 nan 8.270 nan 0.000 0.450 369 L N 2.632 123.974 121.223 0.199 0.000 2.333 369 L HA 0.366 4.704 4.340 -0.002 0.000 0.280 369 L C -0.237 176.859 176.870 0.376 0.000 1.004 369 L CA -0.622 54.360 54.840 0.236 0.000 0.820 369 L CB 2.045 44.091 42.059 -0.021 0.000 1.247 369 L HN 0.572 nan 8.230 nan 0.000 0.416 370 S N 1.788 117.759 115.700 0.452 0.000 2.437 370 S HA 0.361 4.830 4.470 -0.002 0.000 0.305 370 S C 0.072 174.835 174.600 0.272 0.000 1.109 370 S CA -0.591 57.771 58.200 0.269 0.000 1.099 370 S CB 0.621 64.007 63.200 0.310 0.000 1.004 370 S HN 0.506 nan 8.310 nan 0.000 0.475 371 Y N 3.246 123.688 120.300 0.236 0.000 2.493 371 Y HA 0.596 5.145 4.550 -0.002 0.000 0.275 371 Y C 1.499 177.497 175.900 0.162 0.000 1.183 371 Y CA -0.211 58.033 58.100 0.240 0.000 1.258 371 Y CB -0.839 37.733 38.460 0.186 0.000 1.108 371 Y HN 0.650 nan 8.280 nan 0.000 0.521 372 A N 0.585 123.384 122.820 -0.035 0.000 1.930 372 A HA -0.102 4.216 4.320 -0.002 0.000 0.217 372 A C 2.094 179.786 177.584 0.179 0.000 1.175 372 A CA 2.198 54.279 52.037 0.073 0.000 0.627 372 A CB -0.954 17.949 19.000 -0.161 0.000 0.815 372 A HN 0.469 nan 8.150 nan 0.000 0.443 373 T N -0.228 114.383 114.554 0.096 0.000 2.901 373 T HA 0.246 4.594 4.350 -0.002 0.000 0.252 373 T C 0.743 175.454 174.700 0.019 0.000 1.035 373 T CA 0.270 62.399 62.100 0.049 0.000 1.142 373 T CB -0.255 68.629 68.868 0.027 0.000 0.869 373 T HN 0.239 nan 8.240 nan 0.000 0.442 374 L N 2.898 124.123 121.223 0.003 0.000 2.436 374 L HA 0.302 4.641 4.340 -0.002 0.000 0.265 374 L C 0.535 177.418 176.870 0.021 0.000 1.168 374 L CA -0.963 53.860 54.840 -0.028 0.000 0.815 374 L CB 0.397 42.386 42.059 -0.117 0.000 1.109 374 L HN 0.341 nan 8.230 nan 0.000 0.462 375 D N 0.806 121.206 120.400 -0.001 0.000 2.433 375 D HA 0.123 4.762 4.640 -0.002 0.000 0.255 375 D C 0.932 177.245 176.300 0.021 0.000 1.226 375 D CA -0.431 53.570 54.000 0.002 0.000 1.015 375 D CB 0.521 41.311 40.800 -0.017 0.000 1.091 375 D HN 0.306 nan 8.370 nan 0.000 0.527 376 R N -0.768 119.737 120.500 0.009 0.000 2.096 376 R HA -0.170 4.169 4.340 -0.002 0.000 0.240 376 R C 1.907 178.227 176.300 0.033 0.000 1.139 376 R CA 1.501 57.610 56.100 0.016 0.000 0.952 376 R CB -0.263 30.030 30.300 -0.012 0.000 0.854 376 R HN 0.575 nan 8.270 nan 0.000 0.436 377 E N 0.093 120.304 120.200 0.019 0.000 2.077 377 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 377 E C 2.017 178.638 176.600 0.035 0.000 0.989 377 E CA 1.581 57.995 56.400 0.023 0.000 0.800 377 E CB -0.225 29.480 29.700 0.009 0.000 0.746 377 E HN 0.433 nan 8.360 nan 0.000 0.452 378 G N 1.203 110.016 108.800 0.022 0.000 2.402 378 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.216 378 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.216 378 G C 1.838 176.777 174.900 0.066 0.000 1.162 378 G CA 0.728 45.832 45.100 0.006 0.000 0.777 378 G HN 0.245 nan 8.290 nan 0.000 0.539 379 I N 1.418 122.062 120.570 0.124 0.000 2.127 379 I HA -0.227 3.941 4.170 -0.002 0.000 0.241 379 I C 3.325 179.605 176.117 0.271 0.000 1.075 379 I CA 1.176 62.660 61.300 0.307 0.000 1.334 379 I CB -0.234 37.918 38.000 0.254 0.000 1.040 379 I HN 0.249 nan 8.210 nan 0.000 0.405 380 A N 0.215 123.125 122.820 0.150 0.000 1.883 380 A HA -0.290 4.028 4.320 -0.002 0.000 0.217 380 A C 2.213 179.860 177.584 0.105 0.000 1.186 380 A CA 2.268 54.370 52.037 0.108 0.000 0.624 380 A CB -0.613 18.435 19.000 0.081 0.000 0.822 380 A HN 0.446 nan 8.150 nan 0.000 0.444 381 E N -0.091 120.171 120.200 0.104 0.000 2.072 381 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 381 E C 2.008 178.690 176.600 0.135 0.000 0.985 381 E CA 1.520 57.973 56.400 0.089 0.000 0.801 381 E CB -0.863 28.872 29.700 0.058 0.000 0.750 381 E HN 0.380 nan 8.360 nan 0.000 0.452 382 G N 0.037 108.975 108.800 0.229 0.000 2.418 382 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 382 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 382 G C 1.690 176.806 174.900 0.359 0.000 1.158 382 G CA 1.089 46.436 45.100 0.410 0.000 0.771 382 G HN 0.265 nan 8.290 nan 0.000 0.545 383 V N 0.333 120.377 119.914 0.218 0.000 2.453 383 V HA -0.061 4.057 4.120 -0.002 0.000 0.247 383 V C 2.727 178.813 176.094 -0.014 0.000 1.048 383 V CA 1.687 63.967 62.300 -0.032 0.000 1.049 383 V CB -0.397 31.357 31.823 -0.115 0.000 0.672 383 V HN 0.355 nan 8.190 nan 0.000 0.457 384 R N 0.322 120.840 120.500 0.030 0.000 2.094 384 R HA -0.206 4.132 4.340 -0.002 0.000 0.239 384 R C 2.581 178.894 176.300 0.022 0.000 1.137 384 R CA 2.008 58.118 56.100 0.017 0.000 0.943 384 R CB -0.187 30.131 30.300 0.030 0.000 0.850 384 R HN 0.443 nan 8.270 nan 0.000 0.433 385 R N 0.088 120.619 120.500 0.052 0.000 2.081 385 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 385 R C 2.410 178.738 176.300 0.046 0.000 1.131 385 R CA 1.317 57.448 56.100 0.053 0.000 0.960 385 R CB -0.522 29.822 30.300 0.074 0.000 0.856 385 R HN 0.200 nan 8.270 nan 0.000 0.436 386 L N 0.691 121.944 121.223 0.049 0.000 2.042 386 L HA -0.073 4.265 4.340 -0.002 0.000 0.210 386 L C 2.201 179.053 176.870 -0.030 0.000 1.076 386 L CA 2.164 57.010 54.840 0.011 0.000 0.749 386 L CB -0.940 41.081 42.059 -0.064 0.000 0.893 386 L HN 0.207 nan 8.230 nan 0.000 0.432 387 G N -0.855 107.918 108.800 -0.046 0.000 2.446 387 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 387 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 387 G C 1.619 176.507 174.900 -0.021 0.000 1.168 387 G CA 0.642 45.715 45.100 -0.046 0.000 0.771 387 G HN 0.272 nan 8.290 nan 0.000 0.551 388 R N 0.926 121.422 120.500 -0.007 0.000 2.081 388 R HA 0.015 4.354 4.340 -0.002 0.000 0.235 388 R C 2.923 179.227 176.300 0.006 0.000 1.131 388 R CA 1.375 57.475 56.100 0.001 0.000 0.960 388 R CB -1.366 28.938 30.300 0.008 0.000 0.856 388 R HN 0.361 nan 8.270 nan 0.000 0.436 389 A N 1.194 124.022 122.820 0.014 0.000 1.902 389 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 389 A C 2.200 179.795 177.584 0.018 0.000 1.181 389 A CA 0.989 53.041 52.037 0.024 0.000 0.623 389 A CB -0.515 18.515 19.000 0.049 0.000 0.818 389 A HN 0.141 nan 8.150 nan 0.000 0.443 390 L N -0.021 121.203 121.223 0.002 0.000 1.989 390 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 390 L C 2.289 179.154 176.870 -0.008 0.000 1.071 390 L CA 2.205 57.037 54.840 -0.013 0.000 0.749 390 L CB -0.898 41.136 42.059 -0.043 0.000 0.890 390 L HN 0.378 nan 8.230 nan 0.000 0.431 391 K N -1.144 119.251 120.400 -0.009 0.000 2.103 391 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 391 K C 1.969 178.569 176.600 -0.000 0.000 1.048 391 K CA 1.245 57.528 56.287 -0.006 0.000 0.930 391 K CB -0.662 31.834 32.500 -0.006 0.000 0.716 391 K HN 0.526 nan 8.250 nan 0.000 0.444 392 G N 1.155 109.957 108.800 0.004 0.000 2.421 392 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 392 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 392 G C 1.438 176.343 174.900 0.009 0.000 1.171 392 G CA 0.602 45.706 45.100 0.007 0.000 0.775 392 G HN 0.109 nan 8.290 nan 0.000 0.543 393 L N -0.352 120.878 121.223 0.012 0.000 2.109 393 L HA 0.017 4.356 4.340 -0.002 0.000 0.207 393 L C 2.725 179.599 176.870 0.007 0.000 1.086 393 L CA 0.079 54.928 54.840 0.014 0.000 0.760 393 L CB -0.357 41.716 42.059 0.024 0.000 0.910 393 L HN 0.118 nan 8.230 nan 0.000 0.437 394 L N 0.170 121.394 121.223 0.002 0.000 2.129 394 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 394 L C 2.684 179.553 176.870 -0.001 0.000 1.087 394 L CA 1.947 56.786 54.840 -0.002 0.000 0.757 394 L CB -1.224 40.831 42.059 -0.006 0.000 0.896 394 L HN 0.180 nan 8.230 nan 0.000 0.434 395 A N -1.580 121.241 122.820 0.001 0.000 2.016 395 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 395 A C 2.199 179.784 177.584 0.002 0.000 1.162 395 A CA 0.976 53.014 52.037 0.001 0.000 0.662 395 A CB -0.343 18.658 19.000 0.002 0.000 0.812 395 A HN 0.403 nan 8.150 nan 0.000 0.450 396 L N -1.954 119.272 121.223 0.004 0.000 2.416 396 L HA 0.263 4.602 4.340 -0.002 0.000 0.216 396 L C 0.553 177.426 176.870 0.005 0.000 1.098 396 L CA 0.248 55.091 54.840 0.005 0.000 0.840 396 L CB 0.458 42.522 42.059 0.008 0.000 0.981 396 L HN 0.231 nan 8.230 nan 0.000 0.462 397 V N 0.000 119.916 119.914 0.004 0.000 2.409 397 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 397 V CA 0.000 62.301 62.300 0.002 0.000 1.235 397 V CB 0.000 31.826 31.823 0.005 0.000 1.184 397 V HN 0.000 nan 8.190 nan 0.000 0.556