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 1ai9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 L N 4.290 125.512 121.223 -0.002 0.000 2.417 2 L HA 0.528 4.865 4.340 -0.005 0.000 0.268 2 L C -0.084 176.785 176.870 -0.001 0.000 1.158 2 L CA -0.316 54.523 54.840 -0.001 0.000 0.819 2 L CB 0.864 42.922 42.059 -0.002 0.000 1.112 2 L HN 0.720 nan 8.230 nan 0.000 0.458 3 K N 2.455 122.855 120.400 -0.001 0.000 2.426 3 K HA 0.541 4.858 4.320 -0.005 0.000 0.251 3 K C -2.418 174.183 176.600 0.000 0.000 0.941 3 K CA -1.659 54.628 56.287 0.001 0.000 0.808 3 K CB 1.879 34.379 32.500 0.001 0.000 1.265 3 K HN 0.400 nan 8.250 nan 0.000 0.432 4 P HA 0.160 nan 4.420 nan 0.000 0.276 4 P C -1.154 176.145 177.300 -0.002 0.000 1.244 4 P CA -0.530 62.567 63.100 -0.005 0.000 0.801 4 P CB 0.477 32.175 31.700 -0.004 0.000 1.006 5 N N 0.164 118.856 118.700 -0.014 0.000 2.462 5 N HA 0.337 5.074 4.740 -0.005 0.000 0.242 5 N C -1.073 174.416 175.510 -0.036 0.000 1.010 5 N CA -0.376 52.674 53.050 -0.000 0.000 0.939 5 N CB 0.378 38.858 38.487 -0.012 0.000 1.127 5 N HN 0.206 nan 8.380 nan 0.000 0.509 6 V N 2.192 122.113 119.914 0.012 0.000 2.628 6 V HA 0.940 5.057 4.120 -0.005 0.000 0.306 6 V C -0.926 175.207 176.094 0.066 0.000 1.045 6 V CA -0.473 61.822 62.300 -0.008 0.000 0.905 6 V CB 1.252 33.081 31.823 0.010 0.000 0.997 6 V HN 0.639 nan 8.190 nan 0.000 0.436 7 A N 6.290 129.115 122.820 0.008 0.000 2.498 7 A HA 0.844 5.161 4.320 -0.005 0.000 0.298 7 A C -0.980 176.712 177.584 0.180 0.000 1.075 7 A CA -0.773 51.338 52.037 0.124 0.000 0.714 7 A CB 1.515 20.602 19.000 0.145 0.000 1.299 7 A HN 0.873 nan 8.150 nan 0.000 0.407 8 I N 1.554 122.236 120.570 0.186 0.000 2.385 8 I HA 0.437 4.604 4.170 -0.005 0.000 0.294 8 I C -0.466 175.829 176.117 0.296 0.000 0.988 8 I CA -0.355 61.095 61.300 0.250 0.000 1.265 8 I CB 1.467 39.537 38.000 0.116 0.000 1.388 8 I HN 0.631 nan 8.210 nan 0.000 0.480 9 I N 7.230 128.046 120.570 0.410 0.000 2.466 9 I HA 0.660 4.827 4.170 -0.005 0.000 0.289 9 I C -1.433 174.903 176.117 0.364 0.000 1.026 9 I CA -0.420 61.106 61.300 0.376 0.000 1.078 9 I CB 1.643 39.874 38.000 0.385 0.000 1.249 9 I HN 0.378 nan 8.210 nan 0.000 0.429 10 V N 6.329 126.369 119.914 0.210 0.000 3.204 10 V HA 0.874 4.991 4.120 -0.005 0.000 0.298 10 V C -1.421 174.729 176.094 0.093 0.000 1.328 10 V CA -0.225 62.133 62.300 0.096 0.000 1.035 10 V CB 2.278 33.894 31.823 -0.344 0.000 1.095 10 V HN 0.866 nan 8.190 nan 0.000 0.442 11 A N 3.456 126.334 122.820 0.096 0.000 2.318 11 A HA 1.030 5.347 4.320 -0.005 0.000 0.317 11 A C -0.343 177.270 177.584 0.048 0.000 1.159 11 A CA 0.076 52.142 52.037 0.049 0.000 0.799 11 A CB 1.405 20.450 19.000 0.075 0.000 1.194 11 A HN 2.132 nan 8.150 nan 0.000 0.479 12 A N 1.722 124.487 122.820 -0.091 0.000 2.475 12 A HA 0.698 5.015 4.320 -0.005 0.000 0.301 12 A C -1.283 176.194 177.584 -0.179 0.000 1.059 12 A CA -0.516 51.488 52.037 -0.055 0.000 0.710 12 A CB 1.225 20.165 19.000 -0.100 0.000 1.288 12 A HN 1.497 nan 8.150 nan 0.000 0.408 13 L N 2.173 123.350 121.223 -0.077 0.000 2.265 13 L HA 0.439 4.776 4.340 -0.005 0.000 0.288 13 L C 0.333 177.222 176.870 0.033 0.000 1.058 13 L CA -0.111 54.687 54.840 -0.070 0.000 0.809 13 L CB 0.503 42.606 42.059 0.073 0.000 1.179 13 L HN 0.682 nan 8.230 nan 0.000 0.429 14 K N 6.058 126.471 120.400 0.021 0.000 2.154 14 K HA 0.400 4.718 4.320 -0.005 0.000 0.264 14 K C -2.068 174.574 176.600 0.070 0.000 1.008 14 K CA -1.411 54.904 56.287 0.048 0.000 0.937 14 K CB 0.428 32.953 32.500 0.041 0.000 1.002 14 K HN 0.433 nan 8.250 nan 0.000 0.469 15 P HA 0.011 nan 4.420 nan 0.000 0.245 15 P C 0.745 178.078 177.300 0.056 0.000 1.199 15 P CA 0.457 63.590 63.100 0.055 0.000 0.807 15 P CB 0.306 32.032 31.700 0.043 0.000 1.002 16 A N 0.706 123.580 122.820 0.091 0.000 2.066 16 A HA 0.093 4.410 4.320 -0.005 0.000 0.218 16 A C 1.185 178.881 177.584 0.188 0.000 1.157 16 A CA 0.509 52.609 52.037 0.106 0.000 0.670 16 A CB -1.059 18.029 19.000 0.146 0.000 0.804 16 A HN 0.195 nan 8.150 nan 0.000 0.453 17 L N -2.182 119.137 121.223 0.159 0.000 3.487 17 L HA -0.152 4.185 4.340 -0.005 0.000 0.450 17 L C 0.677 177.645 176.870 0.165 0.000 1.290 17 L CA -0.310 54.579 54.840 0.083 0.000 0.874 17 L CB -2.444 39.587 42.059 -0.047 0.000 1.804 17 L HN 0.411 nan 8.230 nan 0.000 0.831 18 G N -0.296 108.605 108.800 0.170 0.000 2.432 18 G HA2 0.489 4.446 3.960 -0.005 0.000 0.257 18 G HA3 0.489 4.446 3.960 -0.005 0.000 0.257 18 G C 0.497 175.382 174.900 -0.025 0.000 1.238 18 G CA -0.248 44.759 45.100 -0.154 0.000 0.838 18 G HN 0.235 nan 8.290 nan 0.000 0.547 19 I N 0.525 120.978 120.570 -0.196 0.000 4.456 19 I HA 0.387 4.554 4.170 -0.005 0.000 0.329 19 I C 1.180 177.152 176.117 -0.242 0.000 1.313 19 I CA 0.511 61.762 61.300 -0.083 0.000 1.205 19 I CB 0.633 38.596 38.000 -0.062 0.000 1.179 19 I HN 0.730 nan 8.210 nan 0.000 0.419 20 G N -0.935 107.672 108.800 -0.323 0.000 2.523 20 G HA2 0.422 4.379 3.960 -0.005 0.000 0.291 20 G HA3 0.422 4.379 3.960 -0.005 0.000 0.291 20 G C -2.268 172.514 174.900 -0.197 0.000 1.450 20 G CA -0.440 44.471 45.100 -0.315 0.000 0.790 20 G HN -0.219 nan 8.290 nan 0.000 0.496 21 Y N 1.003 121.121 120.300 -0.304 0.000 2.386 21 Y HA 0.533 5.080 4.550 -0.005 0.000 0.334 21 Y C 0.516 176.313 175.900 -0.172 0.000 1.002 21 Y CA -0.503 57.468 58.100 -0.216 0.000 1.068 21 Y CB 1.623 39.966 38.460 -0.195 0.000 1.203 21 Y HN 0.946 nan 8.280 nan 0.000 0.443 22 K N 2.802 122.858 120.400 -0.573 0.000 3.004 22 K HA -0.195 4.122 4.320 -0.005 0.000 0.165 22 K C 0.630 177.078 176.600 -0.253 0.000 0.948 22 K CA 2.412 58.428 56.287 -0.452 0.000 0.428 22 K CB -1.792 30.416 32.500 -0.487 0.000 0.735 22 K HN 1.094 nan 8.250 nan 0.000 0.723 23 G N 1.453 110.132 108.800 -0.202 0.000 4.424 23 G HA2 0.440 4.398 3.960 -0.005 0.000 0.287 23 G HA3 0.440 4.398 3.960 -0.005 0.000 0.287 23 G C -0.802 174.006 174.900 -0.154 0.000 1.023 23 G CA 0.301 45.309 45.100 -0.154 0.000 0.790 23 G HN 0.405 nan 8.290 nan 0.000 0.468 24 K N -0.972 119.320 120.400 -0.180 0.000 2.469 24 K HA 0.752 5.069 4.320 -0.005 0.000 0.268 24 K C -0.608 175.811 176.600 -0.302 0.000 1.027 24 K CA -1.159 55.004 56.287 -0.207 0.000 0.893 24 K CB 1.435 33.831 32.500 -0.174 0.000 1.460 24 K HN -0.029 nan 8.250 nan 0.000 0.449 25 M N 1.564 120.919 119.600 -0.407 0.000 2.216 25 M HA 0.224 4.702 4.480 -0.005 0.000 0.356 25 M C -1.800 174.017 176.300 -0.805 0.000 1.205 25 M CA -1.957 52.887 55.300 -0.760 0.000 1.122 25 M CB 0.890 32.985 32.600 -0.842 0.000 1.571 25 M HN 0.451 nan 8.290 nan 0.000 0.464 26 P HA -0.007 nan 4.420 nan 0.000 0.242 26 P C -1.420 175.669 177.300 -0.350 0.000 1.197 26 P CA 0.781 63.529 63.100 -0.586 0.000 0.765 26 P CB -0.327 31.107 31.700 -0.443 0.000 0.936 27 W N -1.941 119.236 121.300 -0.206 0.000 3.062 27 W HA 0.641 5.298 4.660 -0.005 0.000 0.336 27 W C -0.866 175.512 176.519 -0.234 0.000 1.224 27 W CA -1.270 55.888 57.345 -0.312 0.000 1.159 27 W CB 0.872 29.871 29.460 -0.768 0.000 1.454 27 W HN -0.493 nan 8.180 nan 0.000 0.569 28 R N 2.305 122.848 120.500 0.071 0.000 2.472 28 R HA 0.427 4.764 4.340 -0.005 0.000 0.294 28 R C -1.662 174.668 176.300 0.050 0.000 1.243 28 R CA -0.588 55.534 56.100 0.037 0.000 1.023 28 R CB 0.704 31.012 30.300 0.013 0.000 1.157 28 R HN 0.738 nan 8.270 nan 0.000 0.530 29 L N 5.084 126.325 121.223 0.029 0.000 2.295 29 L HA 0.447 4.784 4.340 -0.005 0.000 0.281 29 L C 1.562 178.470 176.870 0.064 0.000 1.018 29 L CA -0.670 54.167 54.840 -0.005 0.000 0.841 29 L CB 1.618 43.511 42.059 -0.277 0.000 1.218 29 L HN 0.448 nan 8.230 nan 0.000 0.424 30 R N 1.799 122.364 120.500 0.109 0.000 2.097 30 R HA -0.179 4.158 4.340 -0.005 0.000 0.236 30 R C 1.687 178.078 176.300 0.151 0.000 1.135 30 R CA 1.632 57.798 56.100 0.110 0.000 0.934 30 R CB -0.154 30.204 30.300 0.097 0.000 0.846 30 R HN 0.548 nan 8.270 nan 0.000 0.431 31 K N 0.363 120.899 120.400 0.226 0.000 2.057 31 K HA -0.144 4.174 4.320 -0.005 0.000 0.206 31 K C 2.151 178.969 176.600 0.364 0.000 1.050 31 K CA 0.828 57.283 56.287 0.281 0.000 0.935 31 K CB -0.107 32.573 32.500 0.299 0.000 0.715 31 K HN 0.152 nan 8.250 nan 0.000 0.439 32 E N 1.676 122.103 120.200 0.377 0.000 2.118 32 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 32 E C 1.888 178.658 176.600 0.284 0.000 0.992 32 E CA 1.226 57.825 56.400 0.332 0.000 0.804 32 E CB -0.106 29.574 29.700 -0.033 0.000 0.741 32 E HN 0.306 nan 8.360 nan 0.000 0.458 33 I N 0.317 120.995 120.570 0.181 0.000 2.226 33 I HA -0.263 3.904 4.170 -0.005 0.000 0.245 33 I C 2.762 178.998 176.117 0.199 0.000 1.100 33 I CA 1.123 62.513 61.300 0.150 0.000 1.374 33 I CB -0.273 37.759 38.000 0.054 0.000 1.057 33 I HN 0.015 nan 8.210 nan 0.000 0.413 34 R N 0.563 121.168 120.500 0.175 0.000 2.096 34 R HA -0.246 4.091 4.340 -0.005 0.000 0.235 34 R C 2.321 178.704 176.300 0.139 0.000 1.127 34 R CA 1.715 57.899 56.100 0.140 0.000 0.968 34 R CB -0.966 29.406 30.300 0.120 0.000 0.861 34 R HN 0.428 nan 8.270 nan 0.000 0.440 35 Y N -0.181 120.143 120.300 0.039 0.000 2.145 35 Y HA -0.191 4.355 4.550 -0.005 0.000 0.286 35 Y C 1.837 177.683 175.900 -0.090 0.000 1.145 35 Y CA 1.907 59.943 58.100 -0.106 0.000 1.148 35 Y CB -0.724 37.559 38.460 -0.296 0.000 0.981 35 Y HN 0.146 nan 8.280 nan 0.000 0.507 36 F N 1.295 121.222 119.950 -0.039 0.000 2.091 36 F HA -0.231 4.293 4.527 -0.005 0.000 0.299 36 F C 2.546 178.215 175.800 -0.218 0.000 1.103 36 F CA 2.488 60.405 58.000 -0.138 0.000 1.228 36 F CB -0.556 38.448 39.000 0.007 0.000 0.984 36 F HN 0.003 nan 8.300 nan 0.000 0.477 37 K N 0.223 120.583 120.400 -0.067 0.000 1.991 37 K HA -0.221 4.097 4.320 -0.005 0.000 0.212 37 K C 1.844 178.287 176.600 -0.261 0.000 1.049 37 K CA 2.126 58.331 56.287 -0.136 0.000 0.932 37 K CB -0.510 31.988 32.500 -0.004 0.000 0.717 37 K HN 0.243 nan 8.250 nan 0.000 0.441 38 D N 0.411 120.680 120.400 -0.218 0.000 2.106 38 D HA -0.171 4.466 4.640 -0.005 0.000 0.191 38 D C 2.041 178.129 176.300 -0.353 0.000 0.997 38 D CA 1.336 55.197 54.000 -0.232 0.000 0.834 38 D CB -0.519 40.182 40.800 -0.164 0.000 0.956 38 D HN 0.059 nan 8.370 nan 0.000 0.448 39 V N 1.189 120.775 119.914 -0.546 0.000 2.287 39 V HA -0.245 3.872 4.120 -0.005 0.000 0.248 39 V C 2.692 178.349 176.094 -0.729 0.000 1.053 39 V CA 2.352 64.284 62.300 -0.613 0.000 1.027 39 V CB -1.165 30.156 31.823 -0.836 0.000 0.646 39 V HN 0.404 nan 8.190 nan 0.000 0.447 40 T N -3.431 110.553 114.554 -0.951 0.000 3.035 40 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 40 T C 1.559 175.984 174.700 -0.459 0.000 1.109 40 T CA 1.692 63.157 62.100 -1.058 0.000 1.119 40 T CB -0.261 67.930 68.868 -1.127 0.000 0.900 40 T HN 0.469 nan 8.240 nan 0.000 0.503 41 T N 0.495 114.851 114.554 -0.330 0.000 3.039 41 T HA 0.229 4.576 4.350 -0.005 0.000 0.250 41 T C 0.932 175.570 174.700 -0.104 0.000 1.052 41 T CA -0.354 61.651 62.100 -0.157 0.000 1.125 41 T CB 0.024 68.817 68.868 -0.125 0.000 0.908 41 T HN 0.397 nan 8.240 nan 0.000 0.473 42 R N 3.009 123.429 120.500 -0.134 0.000 2.570 42 R HA 0.198 4.535 4.340 -0.005 0.000 0.277 42 R C -0.219 176.045 176.300 -0.060 0.000 1.039 42 R CA 0.551 56.596 56.100 -0.092 0.000 1.065 42 R CB 0.296 30.528 30.300 -0.114 0.000 0.964 42 R HN 0.305 nan 8.270 nan 0.000 0.428 43 T N -0.612 113.912 114.554 -0.051 0.000 2.901 43 T HA 0.174 4.521 4.350 -0.005 0.000 0.293 43 T C 1.065 175.735 174.700 -0.051 0.000 1.084 43 T CA -0.287 61.785 62.100 -0.046 0.000 1.008 43 T CB 1.667 70.519 68.868 -0.027 0.000 1.170 43 T HN 0.651 nan 8.240 nan 0.000 0.509 44 T N -1.645 112.878 114.554 -0.052 0.000 3.055 44 T HA 0.150 4.497 4.350 -0.005 0.000 0.265 44 T C 0.508 175.189 174.700 -0.031 0.000 1.111 44 T CA 0.342 62.415 62.100 -0.046 0.000 1.118 44 T CB -0.586 68.254 68.868 -0.048 0.000 0.909 44 T HN 0.926 nan 8.240 nan 0.000 0.501 45 K N 0.444 120.828 120.400 -0.026 0.000 2.532 45 K HA 0.637 4.954 4.320 -0.005 0.000 0.265 45 K C -3.462 173.128 176.600 -0.016 0.000 0.948 45 K CA -2.542 53.734 56.287 -0.019 0.000 0.842 45 K CB 1.452 33.943 32.500 -0.016 0.000 1.392 45 K HN -0.163 nan 8.250 nan 0.000 0.436 46 P HA 0.110 nan 4.420 nan 0.000 0.274 46 P C -0.678 176.617 177.300 -0.008 0.000 1.246 46 P CA -0.156 62.938 63.100 -0.010 0.000 0.795 46 P CB 0.153 31.849 31.700 -0.008 0.000 1.006 47 N N -2.582 116.114 118.700 -0.006 0.000 2.782 47 N HA -0.106 4.631 4.740 -0.005 0.000 0.251 47 N C -0.024 175.484 175.510 -0.004 0.000 1.101 47 N CA 1.511 54.559 53.050 -0.004 0.000 0.764 47 N CB -2.167 36.318 38.487 -0.003 0.000 1.122 47 N HN 0.743 nan 8.380 nan 0.000 0.561 48 T N -2.346 112.205 114.554 -0.005 0.000 2.907 48 T HA 0.847 5.194 4.350 -0.005 0.000 0.290 48 T C 0.072 174.771 174.700 -0.001 0.000 1.066 48 T CA -0.925 61.172 62.100 -0.004 0.000 1.012 48 T CB 3.171 72.034 68.868 -0.009 0.000 1.184 48 T HN 0.480 nan 8.240 nan 0.000 0.522 49 R N 0.209 120.712 120.500 0.004 0.000 2.752 49 R HA 0.647 4.984 4.340 -0.005 0.000 0.271 49 R C -1.369 174.948 176.300 0.029 0.000 1.026 49 R CA -1.091 55.017 56.100 0.014 0.000 0.901 49 R CB 0.872 31.183 30.300 0.018 0.000 1.243 49 R HN 0.542 nan 8.270 nan 0.000 0.463 50 N N -0.623 118.109 118.700 0.053 0.000 2.483 50 N HA 0.643 5.380 4.740 -0.005 0.000 0.285 50 N C -1.108 174.463 175.510 0.102 0.000 1.210 50 N CA -0.586 52.523 53.050 0.098 0.000 0.931 50 N CB 1.981 40.596 38.487 0.213 0.000 1.220 50 N HN 0.718 nan 8.380 nan 0.000 0.542 51 A N -0.056 122.837 122.820 0.123 0.000 2.356 51 A HA 0.698 5.016 4.320 -0.005 0.000 0.323 51 A C -0.431 177.266 177.584 0.188 0.000 1.119 51 A CA -0.661 51.446 52.037 0.118 0.000 0.790 51 A CB 0.896 19.942 19.000 0.076 0.000 1.273 51 A HN 0.433 nan 8.150 nan 0.000 0.452 52 V N -0.535 119.480 119.914 0.167 0.000 2.604 52 V HA 0.798 4.915 4.120 -0.005 0.000 0.305 52 V C -0.661 175.527 176.094 0.156 0.000 1.043 52 V CA -0.604 61.817 62.300 0.202 0.000 0.888 52 V CB 1.169 33.118 31.823 0.211 0.000 0.995 52 V HN 0.673 nan 8.190 nan 0.000 0.429 53 I N 6.317 126.980 120.570 0.155 0.000 2.406 53 I HA 0.664 4.831 4.170 -0.005 0.000 0.290 53 I C -0.019 176.158 176.117 0.100 0.000 0.999 53 I CA -0.499 60.865 61.300 0.107 0.000 1.124 53 I CB 1.824 39.876 38.000 0.086 0.000 1.289 53 I HN 0.881 nan 8.210 nan 0.000 0.441 54 M N 4.079 123.726 119.600 0.079 0.000 2.664 54 M HA 0.766 5.243 4.480 -0.005 0.000 0.279 54 M C -0.488 175.829 176.300 0.027 0.000 1.275 54 M CA -0.750 54.583 55.300 0.054 0.000 0.829 54 M CB 1.961 34.636 32.600 0.125 0.000 1.727 54 M HN 0.450 nan 8.290 nan 0.000 0.459 55 G N 0.480 109.277 108.800 -0.004 0.000 2.476 55 G HA2 0.327 4.284 3.960 -0.005 0.000 0.269 55 G HA3 0.327 4.284 3.960 -0.005 0.000 0.269 55 G C 0.274 175.192 174.900 0.030 0.000 1.195 55 G CA -0.617 44.471 45.100 -0.021 0.000 0.843 55 G HN 0.985 nan 8.290 nan 0.000 0.545 56 R N 0.646 121.135 120.500 -0.019 0.000 2.103 56 R HA -0.131 4.206 4.340 -0.005 0.000 0.242 56 R C 2.223 178.586 176.300 0.104 0.000 1.142 56 R CA 1.787 57.906 56.100 0.031 0.000 0.960 56 R CB -0.181 30.045 30.300 -0.123 0.000 0.858 56 R HN 0.630 nan 8.270 nan 0.000 0.439 57 K N -0.956 119.459 120.400 0.025 0.000 2.097 57 K HA -0.076 4.241 4.320 -0.005 0.000 0.206 57 K C 2.014 178.629 176.600 0.026 0.000 1.049 57 K CA 1.817 58.111 56.287 0.012 0.000 0.933 57 K CB -0.104 32.378 32.500 -0.030 0.000 0.717 57 K HN 0.177 nan 8.250 nan 0.000 0.442 58 T N 0.886 115.463 114.554 0.039 0.000 2.812 58 T HA -0.155 4.192 4.350 -0.005 0.000 0.264 58 T C 1.219 175.985 174.700 0.109 0.000 1.042 58 T CA 0.773 62.893 62.100 0.033 0.000 1.140 58 T CB -0.219 68.651 68.868 0.005 0.000 0.870 58 T HN 0.457 nan 8.240 nan 0.000 0.445 59 W N 2.327 123.625 121.300 -0.004 0.000 2.335 59 W HA -0.154 4.503 4.660 -0.005 0.000 0.311 59 W C 1.680 178.215 176.519 0.027 0.000 1.213 59 W CA 1.350 58.715 57.345 0.032 0.000 1.274 59 W CB -0.187 29.310 29.460 0.061 0.000 1.148 59 W HN 0.387 nan 8.180 nan 0.000 0.498 60 E N 0.122 120.358 120.200 0.060 0.000 2.204 60 E HA -0.194 4.153 4.350 -0.005 0.000 0.194 60 E C 2.257 178.791 176.600 -0.111 0.000 0.989 60 E CA 1.663 58.026 56.400 -0.060 0.000 0.824 60 E CB -0.286 29.444 29.700 0.049 0.000 0.756 60 E HN 0.219 nan 8.360 nan 0.000 0.477 61 S N 0.430 116.078 115.700 -0.088 0.000 2.555 61 S HA -0.009 4.458 4.470 -0.005 0.000 0.230 61 S C 0.858 175.388 174.600 -0.117 0.000 0.978 61 S CA -0.005 58.138 58.200 -0.095 0.000 0.934 61 S CB -0.312 62.834 63.200 -0.090 0.000 0.766 61 S HN 0.062 nan 8.310 nan 0.000 0.533 62 I N 2.711 123.180 120.570 -0.168 0.000 2.325 62 I HA 0.347 4.514 4.170 -0.005 0.000 0.291 62 I C -2.575 173.448 176.117 -0.157 0.000 1.019 62 I CA -2.707 58.494 61.300 -0.166 0.000 1.302 62 I CB 0.943 38.800 38.000 -0.237 0.000 1.401 62 I HN -0.059 nan 8.210 nan 0.000 0.485 63 P HA -0.054 nan 4.420 nan 0.000 0.264 63 P C 0.616 177.876 177.300 -0.066 0.000 1.193 63 P CA 0.028 63.134 63.100 0.011 0.000 0.763 63 P CB 0.557 32.387 31.700 0.215 0.000 0.810 64 Q N 4.677 124.394 119.800 -0.138 0.000 2.182 64 Q HA -0.324 4.013 4.340 -0.005 0.000 0.213 64 Q C 1.405 177.296 176.000 -0.182 0.000 1.000 64 Q CA 2.101 57.805 55.803 -0.166 0.000 0.889 64 Q CB -0.057 28.613 28.738 -0.114 0.000 0.932 64 Q HN 0.339 nan 8.270 nan 0.000 0.415 65 K N -0.818 119.420 120.400 -0.269 0.000 2.366 65 K HA -0.082 4.235 4.320 -0.005 0.000 0.198 65 K C 0.960 177.280 176.600 -0.467 0.000 1.044 65 K CA 0.823 56.867 56.287 -0.406 0.000 0.973 65 K CB -0.090 32.068 32.500 -0.570 0.000 0.767 65 K HN 0.256 nan 8.250 nan 0.000 0.475 66 F N 2.346 122.244 119.950 -0.086 0.000 2.664 66 F HA 0.227 4.751 4.527 -0.005 0.000 0.303 66 F C 0.709 176.450 175.800 -0.100 0.000 1.092 66 F CA -0.705 57.250 58.000 -0.076 0.000 1.305 66 F CB 0.236 39.192 39.000 -0.072 0.000 1.054 66 F HN -0.003 nan 8.300 nan 0.000 0.565 67 R N 0.690 121.172 120.500 -0.031 0.000 2.711 67 R HA 0.608 4.945 4.340 -0.005 0.000 0.284 67 R C -3.035 173.289 176.300 0.040 0.000 0.968 67 R CA -1.820 54.211 56.100 -0.115 0.000 0.924 67 R CB 0.820 30.753 30.300 -0.612 0.000 1.162 67 R HN -0.192 nan 8.270 nan 0.000 0.465 68 P HA 0.118 nan 4.420 nan 0.000 0.274 68 P C -0.164 177.254 177.300 0.196 0.000 1.246 68 P CA -0.569 62.725 63.100 0.323 0.000 0.795 68 P CB 0.675 32.572 31.700 0.328 0.000 1.006 69 L N 2.166 123.522 121.223 0.221 0.000 2.584 69 L HA 0.078 4.416 4.340 -0.005 0.000 0.272 69 L C -1.788 175.162 176.870 0.134 0.000 1.195 69 L CA -1.399 53.542 54.840 0.170 0.000 0.920 69 L CB -0.612 41.566 42.059 0.199 0.000 1.173 69 L HN 0.243 nan 8.230 nan 0.000 0.489 70 P HA 0.064 nan 4.420 nan 0.000 0.272 70 P C -0.155 177.178 177.300 0.055 0.000 1.230 70 P CA -0.119 63.029 63.100 0.080 0.000 0.788 70 P CB 0.452 32.196 31.700 0.073 0.000 0.949 71 D N -1.584 118.842 120.400 0.044 0.000 3.077 71 D HA -0.194 4.443 4.640 -0.005 0.000 0.217 71 D C -0.063 176.252 176.300 0.025 0.000 1.162 71 D CA 1.321 55.336 54.000 0.026 0.000 0.943 71 D CB -0.877 39.929 40.800 0.010 0.000 1.122 71 D HN 0.526 nan 8.370 nan 0.000 0.413 72 R N -0.547 119.979 120.500 0.044 0.000 2.698 72 R HA 0.527 4.865 4.340 -0.005 0.000 0.275 72 R C -0.671 175.670 176.300 0.069 0.000 1.001 72 R CA -0.992 55.139 56.100 0.053 0.000 0.896 72 R CB 1.727 32.060 30.300 0.055 0.000 1.218 72 R HN -0.030 nan 8.270 nan 0.000 0.462 73 L N 2.273 123.534 121.223 0.063 0.000 2.410 73 L HA 0.230 4.567 4.340 -0.005 0.000 0.273 73 L C -0.702 176.214 176.870 0.076 0.000 1.144 73 L CA 0.502 55.376 54.840 0.056 0.000 0.863 73 L CB 0.283 42.365 42.059 0.039 0.000 1.140 73 L HN 0.513 nan 8.230 nan 0.000 0.463 74 N N 6.603 125.349 118.700 0.076 0.000 2.421 74 N HA 0.462 5.199 4.740 -0.005 0.000 0.285 74 N C -1.060 174.451 175.510 0.002 0.000 1.027 74 N CA -0.543 52.560 53.050 0.089 0.000 0.918 74 N CB 1.682 40.272 38.487 0.172 0.000 1.152 74 N HN 0.516 nan 8.380 nan 0.000 0.485 75 I N 3.086 123.666 120.570 0.017 0.000 2.418 75 I HA 0.390 4.558 4.170 -0.005 0.000 0.287 75 I C -0.841 175.264 176.117 -0.020 0.000 1.008 75 I CA -0.744 60.551 61.300 -0.008 0.000 1.104 75 I CB 1.429 39.442 38.000 0.022 0.000 1.264 75 I HN 0.294 nan 8.210 nan 0.000 0.438 76 I N 7.026 127.561 120.570 -0.058 0.000 2.406 76 I HA 0.405 4.572 4.170 -0.005 0.000 0.290 76 I C -0.484 175.670 176.117 0.060 0.000 0.999 76 I CA -0.262 61.005 61.300 -0.056 0.000 1.124 76 I CB 1.557 39.366 38.000 -0.319 0.000 1.289 76 I HN 0.333 nan 8.210 nan 0.000 0.441 77 L N 5.070 126.300 121.223 0.011 0.000 2.295 77 L HA 0.700 5.037 4.340 -0.005 0.000 0.285 77 L C 0.072 176.810 176.870 -0.219 0.000 1.035 77 L CA -0.138 54.684 54.840 -0.031 0.000 0.806 77 L CB 1.630 43.670 42.059 -0.030 0.000 1.214 77 L HN 0.676 nan 8.230 nan 0.000 0.426 78 S N 1.784 117.255 115.700 -0.381 0.000 2.546 78 S HA 0.397 4.864 4.470 -0.005 0.000 0.272 78 S C 0.377 174.770 174.600 -0.344 0.000 1.140 78 S CA -0.797 57.038 58.200 -0.609 0.000 0.920 78 S CB 1.400 63.711 63.200 -1.483 0.000 1.083 78 S HN 0.681 nan 8.310 nan 0.000 0.476 79 R N 2.015 122.378 120.500 -0.229 0.000 2.339 79 R HA 0.104 4.441 4.340 -0.005 0.000 0.199 79 R C 1.042 177.278 176.300 -0.107 0.000 1.018 79 R CA 0.685 56.712 56.100 -0.121 0.000 1.036 79 R CB -0.107 30.143 30.300 -0.083 0.000 0.899 79 R HN 0.404 nan 8.270 nan 0.000 0.473 80 S N -0.581 115.017 115.700 -0.170 0.000 2.511 80 S HA 0.135 4.602 4.470 -0.005 0.000 0.214 80 S C -0.246 174.382 174.600 0.047 0.000 0.997 80 S CA -0.115 58.035 58.200 -0.083 0.000 0.908 80 S CB 0.188 63.319 63.200 -0.115 0.000 0.803 80 S HN 0.128 nan 8.310 nan 0.000 0.504 81 Y N 2.629 122.893 120.300 -0.060 0.000 2.300 81 Y HA 0.438 4.985 4.550 -0.005 0.000 0.328 81 Y C 0.927 176.820 175.900 -0.011 0.000 1.270 81 Y CA -1.582 56.491 58.100 -0.046 0.000 1.352 81 Y CB 0.249 38.644 38.460 -0.108 0.000 1.286 81 Y HN 0.021 nan 8.280 nan 0.000 0.536 82 E N 1.012 121.323 120.200 0.185 0.000 2.204 82 E HA 0.191 4.538 4.350 -0.005 0.000 0.276 82 E C -0.907 175.739 176.600 0.077 0.000 0.974 82 E CA -0.796 55.661 56.400 0.095 0.000 0.815 82 E CB 0.867 30.599 29.700 0.054 0.000 1.119 82 E HN 0.678 nan 8.360 nan 0.000 0.393 83 N N 2.456 121.188 118.700 0.053 0.000 2.411 83 N HA -0.027 4.710 4.740 -0.005 0.000 0.261 83 N C -0.305 175.203 175.510 -0.003 0.000 1.248 83 N CA 0.768 53.836 53.050 0.031 0.000 0.885 83 N CB 0.521 39.021 38.487 0.022 0.000 1.062 83 N HN 0.371 nan 8.380 nan 0.000 0.471 84 E N 2.727 122.909 120.200 -0.031 0.000 2.388 84 E HA 0.199 4.546 4.350 -0.005 0.000 0.289 84 E C -1.421 175.101 176.600 -0.131 0.000 0.944 84 E CA -0.573 55.778 56.400 -0.082 0.000 0.792 84 E CB 1.329 30.958 29.700 -0.118 0.000 1.239 84 E HN 0.406 nan 8.360 nan 0.000 0.412 85 I N 6.463 126.967 120.570 -0.111 0.000 2.301 85 I HA 0.158 4.325 4.170 -0.005 0.000 0.292 85 I C 1.302 177.329 176.117 -0.150 0.000 1.046 85 I CA -0.071 61.158 61.300 -0.118 0.000 1.282 85 I CB 0.605 38.561 38.000 -0.073 0.000 1.409 85 I HN 0.651 nan 8.210 nan 0.000 0.484 86 I N 4.465 124.906 120.570 -0.215 0.000 2.193 86 I HA -0.144 4.023 4.170 -0.005 0.000 0.240 86 I C 0.623 176.664 176.117 -0.127 0.000 1.084 86 I CA 1.260 62.429 61.300 -0.217 0.000 1.365 86 I CB -0.069 37.726 38.000 -0.341 0.000 1.064 86 I HN 0.713 nan 8.210 nan 0.000 0.410 87 D N -2.089 118.249 120.400 -0.103 0.000 2.825 87 D HA 0.040 4.677 4.640 -0.005 0.000 0.327 87 D C 0.122 176.396 176.300 -0.043 0.000 1.277 87 D CA -0.545 53.421 54.000 -0.057 0.000 0.950 87 D CB 0.338 41.114 40.800 -0.039 0.000 1.438 87 D HN -0.158 nan 8.370 nan 0.000 0.526 88 D N -1.394 118.992 120.400 -0.023 0.000 2.263 88 D HA -0.059 4.578 4.640 -0.005 0.000 0.208 88 D C 0.657 176.954 176.300 -0.005 0.000 0.971 88 D CA 1.336 55.328 54.000 -0.013 0.000 0.867 88 D CB -0.066 40.731 40.800 -0.005 0.000 0.929 88 D HN 0.434 nan 8.370 nan 0.000 0.492 89 N N -1.361 117.341 118.700 0.003 0.000 2.282 89 N HA 0.231 4.968 4.740 -0.005 0.000 0.185 89 N C -0.332 175.188 175.510 0.018 0.000 1.099 89 N CA 0.002 53.068 53.050 0.026 0.000 0.878 89 N CB 1.320 39.840 38.487 0.055 0.000 0.993 89 N HN 0.113 nan 8.380 nan 0.000 0.481 90 I N 1.511 122.061 120.570 -0.033 0.000 2.533 90 I HA 0.421 4.588 4.170 -0.005 0.000 0.290 90 I C -1.106 174.913 176.117 -0.162 0.000 1.056 90 I CA -0.603 60.635 61.300 -0.104 0.000 1.057 90 I CB 2.224 40.147 38.000 -0.128 0.000 1.240 90 I HN -0.168 nan 8.210 nan 0.000 0.423 91 I N 4.578 125.055 120.570 -0.154 0.000 2.647 91 I HA 0.386 4.553 4.170 -0.005 0.000 0.295 91 I C -0.657 175.407 176.117 -0.089 0.000 1.078 91 I CA -0.588 60.629 61.300 -0.138 0.000 1.048 91 I CB 2.434 40.396 38.000 -0.063 0.000 1.239 91 I HN 0.540 nan 8.210 nan 0.000 0.421 92 H N 3.483 122.403 119.070 -0.251 0.000 2.457 92 H HA 0.737 5.290 4.556 -0.005 0.000 0.335 92 H C -0.532 174.749 175.328 -0.078 0.000 1.115 92 H CA -0.867 55.007 56.048 -0.291 0.000 1.219 92 H CB 2.041 31.367 29.762 -0.727 0.000 1.471 92 H HN 0.692 nan 8.280 nan 0.000 0.491 93 A N 1.370 124.290 122.820 0.166 0.000 2.414 93 A HA 0.312 4.629 4.320 -0.005 0.000 0.306 93 A C 0.477 178.140 177.584 0.131 0.000 1.054 93 A CA -0.634 51.468 52.037 0.108 0.000 0.724 93 A CB 1.281 20.319 19.000 0.063 0.000 1.267 93 A HN 0.757 nan 8.150 nan 0.000 0.418 94 S N 0.091 115.843 115.700 0.086 0.000 2.540 94 S HA 0.424 4.891 4.470 -0.005 0.000 0.218 94 S C 0.390 175.002 174.600 0.020 0.000 0.977 94 S CA 0.606 58.842 58.200 0.060 0.000 0.918 94 S CB -0.618 62.620 63.200 0.063 0.000 0.806 94 S HN 2.066 nan 8.310 nan 0.000 0.496 95 S N -0.584 115.128 115.700 0.021 0.000 2.578 95 S HA 0.522 4.989 4.470 -0.005 0.000 0.272 95 S C 0.337 174.946 174.600 0.016 0.000 1.145 95 S CA -0.919 57.288 58.200 0.010 0.000 0.835 95 S CB -0.075 63.132 63.200 0.011 0.000 1.104 95 S HN 0.063 nan 8.310 nan 0.000 0.458 96 I N 1.168 121.747 120.570 0.014 0.000 2.226 96 I HA -0.169 3.998 4.170 -0.005 0.000 0.245 96 I C 2.336 178.466 176.117 0.022 0.000 1.100 96 I CA 1.592 62.905 61.300 0.021 0.000 1.374 96 I CB -0.442 37.572 38.000 0.024 0.000 1.057 96 I HN 0.721 nan 8.210 nan 0.000 0.413 97 E N 0.512 120.723 120.200 0.018 0.000 2.118 97 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 97 E C 2.308 178.918 176.600 0.016 0.000 0.992 97 E CA 1.309 57.718 56.400 0.017 0.000 0.804 97 E CB -0.270 29.438 29.700 0.014 0.000 0.741 97 E HN 0.276 nan 8.360 nan 0.000 0.458 98 S N -0.014 115.696 115.700 0.018 0.000 2.387 98 S HA -0.137 4.330 4.470 -0.005 0.000 0.226 98 S C 2.041 176.653 174.600 0.019 0.000 1.026 98 S CA 0.989 59.199 58.200 0.018 0.000 0.972 98 S CB -0.321 62.893 63.200 0.023 0.000 0.814 98 S HN 0.474 nan 8.310 nan 0.000 0.477 99 S N 2.154 117.868 115.700 0.024 0.000 2.370 99 S HA -0.049 4.418 4.470 -0.005 0.000 0.226 99 S C 1.663 176.276 174.600 0.023 0.000 1.033 99 S CA 1.058 59.274 58.200 0.026 0.000 1.011 99 S CB -0.716 62.502 63.200 0.031 0.000 0.852 99 S HN 0.462 nan 8.310 nan 0.000 0.457 100 L N 1.175 122.411 121.223 0.021 0.000 2.552 100 L HA 0.189 4.526 4.340 -0.005 0.000 0.227 100 L C 1.715 178.593 176.870 0.013 0.000 1.146 100 L CA 0.618 55.469 54.840 0.019 0.000 0.858 100 L CB -0.547 41.525 42.059 0.020 0.000 0.969 100 L HN 0.421 nan 8.230 nan 0.000 0.451 101 N N -0.793 117.914 118.700 0.012 0.000 2.236 101 N HA 0.169 4.906 4.740 -0.005 0.000 0.196 101 N C 0.716 176.230 175.510 0.006 0.000 1.114 101 N CA -0.083 52.971 53.050 0.008 0.000 0.859 101 N CB 0.574 39.065 38.487 0.008 0.000 0.982 101 N HN 0.221 nan 8.380 nan 0.000 0.493 102 L N 1.132 122.359 121.223 0.008 0.000 3.110 102 L HA 0.230 4.567 4.340 -0.005 0.000 0.266 102 L C 0.421 177.295 176.870 0.006 0.000 1.257 102 L CA -0.119 54.724 54.840 0.005 0.000 1.038 102 L CB 0.958 43.020 42.059 0.005 0.000 1.395 102 L HN 0.045 nan 8.230 nan 0.000 0.566 103 V N -5.929 113.989 119.914 0.007 0.000 2.915 103 V HA 0.272 4.389 4.120 -0.005 0.000 0.364 103 V C 1.266 177.361 176.094 0.002 0.000 1.354 103 V CA -0.044 62.260 62.300 0.007 0.000 1.213 103 V CB 0.492 32.321 31.823 0.010 0.000 1.268 103 V HN 0.190 nan 8.190 nan 0.000 0.557 104 S N 1.506 117.206 115.700 0.001 0.000 2.447 104 S HA -0.072 4.395 4.470 -0.005 0.000 0.233 104 S C 1.151 175.749 174.600 -0.002 0.000 1.006 104 S CA 1.696 59.895 58.200 -0.001 0.000 0.957 104 S CB -0.145 63.054 63.200 -0.002 0.000 0.773 104 S HN 0.782 nan 8.310 nan 0.000 0.507 105 D N 1.039 121.438 120.400 -0.001 0.000 2.363 105 D HA 0.161 4.798 4.640 -0.005 0.000 0.214 105 D C 0.486 176.786 176.300 0.001 0.000 1.093 105 D CA 0.107 54.107 54.000 -0.001 0.000 0.837 105 D CB 0.261 41.061 40.800 -0.001 0.000 0.948 105 D HN 0.384 nan 8.370 nan 0.000 0.507 106 V N -2.497 117.417 119.914 0.001 0.000 3.166 106 V HA 0.444 4.561 4.120 -0.005 0.000 0.317 106 V C 1.200 177.289 176.094 -0.008 0.000 1.136 106 V CA -0.841 61.461 62.300 0.003 0.000 1.035 106 V CB 2.646 34.477 31.823 0.015 0.000 1.110 106 V HN -0.208 nan 8.190 nan 0.000 0.450 107 E N 0.732 120.926 120.200 -0.011 0.000 2.038 107 E HA 0.210 4.557 4.350 -0.005 0.000 0.190 107 E C 0.827 177.395 176.600 -0.055 0.000 0.967 107 E CA 0.244 56.627 56.400 -0.029 0.000 0.816 107 E CB 0.404 30.085 29.700 -0.032 0.000 0.784 107 E HN 0.711 nan 8.360 nan 0.000 0.456 108 R N -0.208 120.250 120.500 -0.070 0.000 2.803 108 R HA 0.516 4.853 4.340 -0.005 0.000 0.276 108 R C -1.474 174.721 176.300 -0.175 0.000 0.978 108 R CA -0.867 55.129 56.100 -0.174 0.000 0.939 108 R CB 2.562 32.670 30.300 -0.319 0.000 1.179 108 R HN -0.031 nan 8.270 nan 0.000 0.472 109 V N 2.879 122.627 119.914 -0.276 0.000 2.448 109 V HA 0.459 4.576 4.120 -0.005 0.000 0.295 109 V C -1.033 174.890 176.094 -0.285 0.000 1.025 109 V CA -0.597 61.610 62.300 -0.155 0.000 0.859 109 V CB 1.264 33.054 31.823 -0.054 0.000 0.988 109 V HN 0.522 nan 8.190 nan 0.000 0.431 110 F N 4.476 124.476 119.950 0.082 0.000 2.449 110 F HA 0.583 5.108 4.527 -0.004 0.000 0.342 110 F C 0.270 176.151 175.800 0.135 0.000 1.127 110 F CA -0.625 57.442 58.000 0.111 0.000 0.975 110 F CB 1.562 40.598 39.000 0.061 0.000 1.146 110 F HN 0.291 nan 8.300 nan 0.000 0.444 111 I N 5.610 126.369 120.570 0.314 0.000 2.363 111 I HA 0.138 4.305 4.170 -0.005 0.000 0.292 111 I C 0.969 177.299 176.117 0.355 0.000 1.075 111 I CA 0.114 61.575 61.300 0.268 0.000 1.333 111 I CB 0.479 38.622 38.000 0.239 0.000 1.415 111 I HN 0.622 nan 8.210 nan 0.000 0.502 112 I N 3.133 123.858 120.570 0.259 0.000 3.914 112 I HA 0.659 4.826 4.170 -0.005 0.000 0.333 112 I C 0.688 176.816 176.117 0.018 0.000 1.449 112 I CA -0.306 61.180 61.300 0.310 0.000 1.135 112 I CB -0.155 38.107 38.000 0.438 0.000 1.073 112 I HN 0.709 nan 8.210 nan 0.000 0.401 113 G N 0.448 108.985 108.800 -0.438 0.000 2.498 113 G HA2 0.113 4.070 3.960 -0.005 0.000 0.651 113 G HA3 0.113 4.070 3.960 -0.005 0.000 0.651 113 G C -0.126 174.515 174.900 -0.432 0.000 1.284 113 G CA -0.588 43.934 45.100 -0.964 0.000 0.950 113 G HN 0.596 nan 8.290 nan 0.000 0.511 114 G N -1.190 107.410 108.800 -0.334 0.000 2.582 114 G HA2 0.675 4.632 3.960 -0.005 0.000 0.232 114 G HA3 0.675 4.632 3.960 -0.005 0.000 0.232 114 G C 1.727 176.470 174.900 -0.261 0.000 1.458 114 G CA 1.517 46.431 45.100 -0.310 0.000 1.062 114 G HN 2.059 nan 8.290 nan 0.000 0.566 115 A N -0.728 122.086 122.820 -0.009 0.000 1.869 115 A HA -0.188 4.129 4.320 -0.005 0.000 0.218 115 A C 2.157 179.808 177.584 0.112 0.000 1.203 115 A CA 2.525 54.635 52.037 0.122 0.000 0.638 115 A CB -0.900 18.144 19.000 0.074 0.000 0.831 115 A HN 0.740 nan 8.150 nan 0.000 0.450 116 E N -0.818 119.404 120.200 0.036 0.000 2.110 116 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 116 E C 1.874 178.503 176.600 0.048 0.000 0.988 116 E CA 1.171 57.596 56.400 0.042 0.000 0.804 116 E CB -0.119 29.584 29.700 0.006 0.000 0.745 116 E HN 0.508 nan 8.360 nan 0.000 0.458 117 I N 0.630 121.194 120.570 -0.010 0.000 2.202 117 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 117 I C 2.080 178.258 176.117 0.102 0.000 1.091 117 I CA 1.328 62.620 61.300 -0.014 0.000 1.368 117 I CB -1.443 36.486 38.000 -0.117 0.000 1.058 117 I HN 0.219 nan 8.210 nan 0.000 0.410 118 Y N 1.729 122.111 120.300 0.136 0.000 2.128 118 Y HA -0.226 4.321 4.550 -0.005 0.000 0.284 118 Y C 2.494 178.558 175.900 0.274 0.000 1.154 118 Y CA 1.295 59.536 58.100 0.235 0.000 1.149 118 Y CB -1.261 37.380 38.460 0.302 0.000 0.976 118 Y HN 0.297 nan 8.280 nan 0.000 0.505 119 N N 0.189 119.126 118.700 0.395 0.000 2.289 119 N HA -0.144 4.593 4.740 -0.005 0.000 0.184 119 N C 1.581 177.201 175.510 0.183 0.000 1.016 119 N CA 1.311 54.533 53.050 0.288 0.000 0.872 119 N CB -0.299 38.319 38.487 0.217 0.000 0.973 119 N HN 0.561 nan 8.380 nan 0.000 0.433 120 E N 0.137 120.422 120.200 0.141 0.000 2.158 120 E HA 0.055 4.403 4.350 -0.005 0.000 0.191 120 E C 1.706 178.358 176.600 0.086 0.000 0.982 120 E CA 0.399 56.855 56.400 0.094 0.000 0.823 120 E CB 0.130 29.869 29.700 0.065 0.000 0.766 120 E HN 0.242 nan 8.360 nan 0.000 0.468 121 L N 0.715 122.000 121.223 0.104 0.000 2.416 121 L HA 0.068 4.405 4.340 -0.005 0.000 0.216 121 L C 2.215 179.112 176.870 0.045 0.000 1.098 121 L CA 0.027 54.915 54.840 0.081 0.000 0.840 121 L CB 0.147 42.269 42.059 0.105 0.000 0.981 121 L HN 0.180 nan 8.230 nan 0.000 0.462 122 I N 0.617 121.182 120.570 -0.009 0.000 2.657 122 I HA -0.293 3.875 4.170 -0.005 0.000 0.261 122 I C 0.824 176.961 176.117 0.033 0.000 1.212 122 I CA 1.584 62.790 61.300 -0.156 0.000 1.453 122 I CB -0.043 37.616 38.000 -0.569 0.000 1.092 122 I HN 0.443 nan 8.210 nan 0.000 0.452 123 N N 0.243 118.975 118.700 0.053 0.000 2.236 123 N HA 0.022 4.759 4.740 -0.005 0.000 0.196 123 N C 0.287 175.824 175.510 0.045 0.000 1.114 123 N CA -0.216 52.871 53.050 0.062 0.000 0.859 123 N CB 0.136 38.657 38.487 0.056 0.000 0.982 123 N HN 0.272 nan 8.380 nan 0.000 0.493 124 N N 0.235 118.965 118.700 0.050 0.000 2.497 124 N HA 0.002 4.739 4.740 -0.005 0.000 0.271 124 N C 1.231 176.761 175.510 0.033 0.000 1.142 124 N CA -0.197 52.876 53.050 0.038 0.000 0.965 124 N CB 0.746 39.259 38.487 0.044 0.000 1.077 124 N HN -0.039 nan 8.380 nan 0.000 0.462 125 S N 3.813 119.519 115.700 0.010 0.000 2.442 125 S HA -0.083 4.384 4.470 -0.005 0.000 0.236 125 S C 1.556 176.155 174.600 -0.000 0.000 1.007 125 S CA 0.859 59.052 58.200 -0.011 0.000 0.965 125 S CB -0.299 62.888 63.200 -0.021 0.000 0.773 125 S HN 0.650 nan 8.310 nan 0.000 0.504 126 L N 1.322 122.556 121.223 0.018 0.000 2.201 126 L HA 0.103 4.440 4.340 -0.005 0.000 0.212 126 L C 0.482 177.380 176.870 0.046 0.000 1.105 126 L CA 0.190 55.044 54.840 0.024 0.000 0.775 126 L CB -0.375 41.698 42.059 0.023 0.000 0.913 126 L HN 0.170 nan 8.230 nan 0.000 0.440 127 V N 0.800 120.758 119.914 0.074 0.000 2.397 127 V HA -0.007 4.110 4.120 -0.005 0.000 0.262 127 V C 1.180 177.380 176.094 0.177 0.000 1.047 127 V CA 0.648 63.028 62.300 0.133 0.000 1.003 127 V CB 0.787 32.697 31.823 0.146 0.000 1.037 127 V HN 0.375 nan 8.190 nan 0.000 0.480 128 S N 2.553 118.333 115.700 0.133 0.000 2.539 128 S HA 0.266 4.733 4.470 -0.005 0.000 0.221 128 S C 0.242 174.861 174.600 0.032 0.000 0.987 128 S CA -0.252 57.965 58.200 0.028 0.000 0.929 128 S CB 0.011 63.145 63.200 -0.111 0.000 0.832 128 S HN 0.791 nan 8.310 nan 0.000 0.492 129 H N -0.095 119.136 119.070 0.268 0.000 2.851 129 H HA 0.675 5.229 4.556 -0.003 0.000 0.372 129 H C -1.565 173.808 175.328 0.076 0.000 1.158 129 H CA -0.866 55.304 56.048 0.204 0.000 1.159 129 H CB 1.278 31.042 29.762 0.003 0.000 1.757 129 H HN 0.030 nan 8.280 nan 0.000 0.546 130 L N 2.844 124.134 121.223 0.111 0.000 2.333 130 L HA 0.350 4.687 4.340 -0.005 0.000 0.280 130 L C -0.946 175.989 176.870 0.107 0.000 1.004 130 L CA -0.555 54.226 54.840 -0.098 0.000 0.820 130 L CB 1.203 42.964 42.059 -0.497 0.000 1.247 130 L HN 0.495 nan 8.230 nan 0.000 0.416 131 L N 5.369 126.659 121.223 0.111 0.000 2.313 131 L HA 0.498 4.835 4.340 -0.005 0.000 0.273 131 L C -0.256 176.743 176.870 0.215 0.000 1.028 131 L CA 0.315 55.264 54.840 0.182 0.000 0.871 131 L CB 0.636 42.805 42.059 0.183 0.000 1.242 131 L HN 0.384 nan 8.230 nan 0.000 0.434 132 I N 1.546 122.266 120.570 0.250 0.000 2.354 132 I HA 0.314 4.481 4.170 -0.005 0.000 0.292 132 I C 0.158 176.397 176.117 0.204 0.000 0.989 132 I CA -0.349 61.056 61.300 0.175 0.000 1.188 132 I CB 1.659 39.703 38.000 0.073 0.000 1.342 132 I HN 0.371 nan 8.210 nan 0.000 0.457 133 T N 5.743 120.384 114.554 0.144 0.000 2.747 133 T HA 0.190 4.537 4.350 -0.005 0.000 0.301 133 T C -0.064 174.619 174.700 -0.030 0.000 0.952 133 T CA -0.463 61.690 62.100 0.088 0.000 0.983 133 T CB -0.035 68.880 68.868 0.079 0.000 0.930 133 T HN 0.468 nan 8.240 nan 0.000 0.494 134 E N 3.481 123.684 120.200 0.006 0.000 2.152 134 E HA 0.286 4.633 4.350 -0.005 0.000 0.285 134 E C -0.254 176.312 176.600 -0.057 0.000 1.043 134 E CA -0.276 56.116 56.400 -0.013 0.000 0.839 134 E CB 0.913 30.651 29.700 0.063 0.000 1.069 134 E HN 0.566 nan 8.360 nan 0.000 0.399 135 I N 2.790 123.274 120.570 -0.142 0.000 2.385 135 I HA 0.225 4.392 4.170 -0.005 0.000 0.294 135 I C 0.363 176.464 176.117 -0.027 0.000 0.988 135 I CA -0.257 60.945 61.300 -0.163 0.000 1.265 135 I CB 1.129 38.799 38.000 -0.549 0.000 1.388 135 I HN 0.399 nan 8.210 nan 0.000 0.480 136 E N 3.458 123.702 120.200 0.074 0.000 2.369 136 E HA 0.591 4.938 4.350 -0.005 0.000 0.270 136 E C -1.468 175.238 176.600 0.177 0.000 0.909 136 E CA -1.017 55.443 56.400 0.100 0.000 0.775 136 E CB 2.833 32.560 29.700 0.045 0.000 1.270 136 E HN 0.546 nan 8.360 nan 0.000 0.445 137 H N 0.317 119.392 119.070 0.009 0.000 3.079 137 H HA 0.198 4.751 4.556 -0.005 0.000 0.356 137 H C -2.235 173.049 175.328 -0.073 0.000 1.221 137 H CA -1.385 54.610 56.048 -0.088 0.000 1.185 137 H CB 1.675 31.379 29.762 -0.096 0.000 1.882 137 H HN 0.251 nan 8.280 nan 0.000 0.543 138 P HA -0.079 nan 4.420 nan 0.000 0.215 138 P C -0.346 176.952 177.300 -0.003 0.000 1.153 138 P CA 1.154 64.137 63.100 -0.194 0.000 0.853 138 P CB 0.258 31.793 31.700 -0.275 0.000 0.788 139 S N -2.158 113.661 115.700 0.197 0.000 2.158 139 S HA 0.339 4.806 4.470 -0.005 0.000 0.160 139 S C -2.125 172.606 174.600 0.219 0.000 1.693 139 S CA -1.348 56.972 58.200 0.199 0.000 1.251 139 S CB 1.316 64.583 63.200 0.112 0.000 1.153 139 S HN -0.007 nan 8.310 nan 0.000 0.439 140 P HA -0.210 nan 4.420 nan 0.000 0.216 140 P C 1.139 178.456 177.300 0.028 0.000 1.150 140 P CA 1.629 64.773 63.100 0.072 0.000 0.843 140 P CB -0.007 31.754 31.700 0.103 0.000 0.787 141 E N 0.155 120.379 120.200 0.041 0.000 2.333 141 E HA -0.108 4.239 4.350 -0.005 0.000 0.198 141 E C 1.618 178.216 176.600 -0.004 0.000 1.007 141 E CA 1.263 57.679 56.400 0.026 0.000 0.845 141 E CB -1.470 28.247 29.700 0.029 0.000 0.766 141 E HN 0.211 nan 8.360 nan 0.000 0.507 142 S N 0.435 116.123 115.700 -0.020 0.000 2.496 142 S HA 0.099 4.566 4.470 -0.005 0.000 0.224 142 S C 0.666 175.208 174.600 -0.098 0.000 0.996 142 S CA 0.055 58.228 58.200 -0.045 0.000 0.927 142 S CB 0.002 63.194 63.200 -0.014 0.000 0.774 142 S HN 0.189 nan 8.310 nan 0.000 0.524 143 I N 3.022 123.522 120.570 -0.116 0.000 2.337 143 I HA 0.269 4.436 4.170 -0.005 0.000 0.291 143 I C 0.451 176.486 176.117 -0.137 0.000 1.046 143 I CA -0.395 60.835 61.300 -0.116 0.000 1.324 143 I CB -0.024 37.947 38.000 -0.049 0.000 1.409 143 I HN 0.141 nan 8.210 nan 0.000 0.494 144 E N 8.100 128.130 120.200 -0.283 0.000 2.316 144 E HA 0.497 4.844 4.350 -0.005 0.000 0.275 144 E C -0.223 176.080 176.600 -0.495 0.000 1.029 144 E CA -0.167 55.939 56.400 -0.491 0.000 0.871 144 E CB 1.299 30.472 29.700 -0.878 0.000 1.022 144 E HN 0.596 nan 8.360 nan 0.000 0.418 145 M N 0.722 120.212 119.600 -0.183 0.000 2.643 145 M HA 0.301 4.778 4.480 -0.005 0.000 0.276 145 M C -1.603 174.754 176.300 0.095 0.000 1.200 145 M CA -0.731 54.575 55.300 0.011 0.000 0.863 145 M CB 1.957 34.441 32.600 -0.193 0.000 1.711 145 M HN 0.224 nan 8.290 nan 0.000 0.492 146 D N -0.670 119.742 120.400 0.019 0.000 2.520 146 D HA 0.242 4.879 4.640 -0.005 0.000 0.223 146 D C -0.711 175.548 176.300 -0.069 0.000 1.186 146 D CA 0.090 54.118 54.000 0.047 0.000 0.821 146 D CB 0.806 41.634 40.800 0.047 0.000 1.072 146 D HN 0.623 nan 8.370 nan 0.000 0.518 147 T N 0.426 114.751 114.554 -0.381 0.000 2.879 147 T HA 0.580 4.927 4.350 -0.005 0.000 0.290 147 T C -1.183 173.182 174.700 -0.559 0.000 0.993 147 T CA -0.433 61.505 62.100 -0.270 0.000 0.975 147 T CB 1.043 69.800 68.868 -0.186 0.000 0.981 147 T HN -0.076 nan 8.240 nan 0.000 0.439 148 F N 1.205 121.146 119.950 -0.015 0.000 2.603 148 F HA 0.595 5.119 4.527 -0.005 0.000 0.317 148 F C -0.203 175.533 175.800 -0.107 0.000 1.066 148 F CA -1.341 56.627 58.000 -0.053 0.000 0.941 148 F CB 1.334 40.309 39.000 -0.042 0.000 1.291 148 F HN 0.236 nan 8.300 nan 0.000 0.472 149 L N 2.736 123.932 121.223 -0.044 0.000 2.350 149 L HA 0.397 4.734 4.340 -0.005 0.000 0.275 149 L C -0.119 176.639 176.870 -0.187 0.000 1.099 149 L CA -0.591 54.027 54.840 -0.370 0.000 0.808 149 L CB 0.774 42.274 42.059 -0.932 0.000 1.149 149 L HN 0.477 nan 8.230 nan 0.000 0.442 150 K N 4.363 124.716 120.400 -0.077 0.000 2.682 150 K HA 0.370 4.687 4.320 -0.005 0.000 0.189 150 K C -1.259 175.498 176.600 0.262 0.000 1.062 150 K CA -0.300 56.032 56.287 0.076 0.000 0.997 150 K CB 0.478 33.038 32.500 0.099 0.000 1.405 150 K HN 0.178 nan 8.250 nan 0.000 0.588 151 F N 2.148 122.063 119.950 -0.058 0.000 2.421 151 F HA 0.353 4.878 4.527 -0.003 0.000 0.337 151 F C -1.514 174.258 175.800 -0.047 0.000 1.105 151 F CA -3.462 54.478 58.000 -0.099 0.000 1.049 151 F CB 0.759 39.594 39.000 -0.274 0.000 1.139 151 F HN 0.081 nan 8.300 nan 0.000 0.479 152 P HA 0.220 nan 4.420 nan 0.000 0.219 152 P C 0.702 178.159 177.300 0.261 0.000 1.832 152 P CA 0.081 63.299 63.100 0.197 0.000 1.014 152 P CB 0.006 31.823 31.700 0.195 0.000 1.939 153 L N 1.081 122.391 121.223 0.144 0.000 2.261 153 L HA -0.188 4.149 4.340 -0.005 0.000 0.216 153 L C 2.465 179.511 176.870 0.294 0.000 1.114 153 L CA 1.199 56.108 54.840 0.115 0.000 0.777 153 L CB -0.786 41.175 42.059 -0.164 0.000 0.910 153 L HN 0.262 nan 8.230 nan 0.000 0.440 154 E N -0.345 119.991 120.200 0.227 0.000 2.338 154 E HA -0.145 4.202 4.350 -0.005 0.000 0.197 154 E C 1.421 178.134 176.600 0.188 0.000 1.007 154 E CA 1.208 57.727 56.400 0.198 0.000 0.849 154 E CB -0.253 29.524 29.700 0.128 0.000 0.774 154 E HN 0.410 nan 8.360 nan 0.000 0.506 155 S N -0.117 115.707 115.700 0.207 0.000 2.572 155 S HA 0.172 4.639 4.470 -0.005 0.000 0.228 155 S C -0.655 173.906 174.600 -0.065 0.000 0.963 155 S CA -0.468 57.766 58.200 0.056 0.000 0.939 155 S CB -0.173 63.015 63.200 -0.019 0.000 0.804 155 S HN 0.234 nan 8.310 nan 0.000 0.480 156 W N 1.004 122.388 121.300 0.140 0.000 2.781 156 W HA 0.519 5.180 4.660 0.001 0.000 0.345 156 W C -0.515 176.222 176.519 0.363 0.000 1.085 156 W CA -0.666 56.822 57.345 0.238 0.000 1.198 156 W CB 1.068 30.662 29.460 0.223 0.000 1.423 156 W HN -0.269 nan 8.180 nan 0.000 0.532 157 T N 1.600 116.484 114.554 0.549 0.000 2.812 157 T HA 0.264 4.611 4.350 -0.005 0.000 0.282 157 T C -0.581 174.176 174.700 0.094 0.000 0.990 157 T CA -1.016 61.244 62.100 0.266 0.000 0.960 157 T CB 1.382 70.313 68.868 0.105 0.000 0.948 157 T HN 0.254 nan 8.240 nan 0.000 0.438 158 K N 3.448 123.586 120.400 -0.436 0.000 2.379 158 K HA 0.110 4.428 4.320 -0.005 0.000 0.284 158 K C 0.056 176.416 176.600 -0.400 0.000 1.044 158 K CA -0.387 55.312 56.287 -0.981 0.000 0.974 158 K CB 0.464 32.115 32.500 -1.415 0.000 0.962 158 K HN 0.466 nan 8.250 nan 0.000 0.474 159 Q N 3.536 123.186 119.800 -0.251 0.000 2.256 159 Q HA 0.312 4.650 4.340 -0.005 0.000 0.232 159 Q C -2.100 173.836 176.000 -0.107 0.000 0.965 159 Q CA -1.897 53.845 55.803 -0.102 0.000 0.908 159 Q CB 0.627 29.362 28.738 -0.005 0.000 1.209 159 Q HN 0.596 nan 8.270 nan 0.000 0.489 160 P HA 0.067 nan 4.420 nan 0.000 0.272 160 P C 0.387 177.679 177.300 -0.014 0.000 1.223 160 P CA -0.129 62.948 63.100 -0.038 0.000 0.784 160 P CB 0.783 32.472 31.700 -0.018 0.000 0.923 161 K N 1.468 121.863 120.400 -0.008 0.000 2.127 161 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 161 K C 1.909 178.533 176.600 0.041 0.000 1.047 161 K CA 2.262 58.562 56.287 0.020 0.000 0.927 161 K CB -0.425 32.087 32.500 0.020 0.000 0.716 161 K HN 0.570 nan 8.250 nan 0.000 0.450 162 S N 0.654 116.374 115.700 0.033 0.000 2.387 162 S HA -0.178 4.289 4.470 -0.005 0.000 0.230 162 S C 1.647 176.285 174.600 0.062 0.000 1.035 162 S CA 1.237 59.463 58.200 0.044 0.000 1.014 162 S CB -0.323 62.898 63.200 0.035 0.000 0.836 162 S HN 0.327 nan 8.310 nan 0.000 0.466 163 E N 1.073 121.310 120.200 0.062 0.000 2.106 163 E HA 0.001 4.348 4.350 -0.005 0.000 0.192 163 E C 2.045 178.710 176.600 0.108 0.000 0.984 163 E CA 0.785 57.238 56.400 0.088 0.000 0.806 163 E CB -0.533 29.218 29.700 0.085 0.000 0.750 163 E HN 0.544 nan 8.360 nan 0.000 0.458 164 L N 1.244 122.520 121.223 0.089 0.000 2.027 164 L HA -0.185 4.152 4.340 -0.005 0.000 0.206 164 L C 2.490 179.460 176.870 0.166 0.000 1.074 164 L CA 1.776 56.684 54.840 0.114 0.000 0.745 164 L CB -0.499 41.626 42.059 0.109 0.000 0.898 164 L HN -0.022 nan 8.230 nan 0.000 0.433 165 Q N -0.025 119.854 119.800 0.131 0.000 2.135 165 Q HA -0.247 4.090 4.340 -0.005 0.000 0.204 165 Q C 2.196 178.266 176.000 0.118 0.000 0.981 165 Q CA 1.980 57.853 55.803 0.118 0.000 0.856 165 Q CB -0.133 28.657 28.738 0.086 0.000 0.902 165 Q HN 0.486 nan 8.270 nan 0.000 0.425 166 K N -0.988 119.485 120.400 0.122 0.000 2.063 166 K HA -0.163 4.154 4.320 -0.005 0.000 0.208 166 K C 1.903 178.590 176.600 0.146 0.000 1.048 166 K CA 1.411 57.768 56.287 0.116 0.000 0.928 166 K CB -0.317 32.247 32.500 0.108 0.000 0.713 166 K HN 0.235 nan 8.250 nan 0.000 0.442 167 F N 0.942 120.899 119.950 0.011 0.000 2.163 167 F HA -0.135 4.388 4.527 -0.005 0.000 0.297 167 F C 1.695 177.489 175.800 -0.009 0.000 1.094 167 F CA 0.981 58.969 58.000 -0.019 0.000 1.290 167 F CB 0.113 39.064 39.000 -0.082 0.000 1.017 167 F HN -0.289 nan 8.300 nan 0.000 0.483 168 V N 0.331 120.387 119.914 0.237 0.000 3.541 168 V HA 0.216 4.333 4.120 -0.005 0.000 0.267 168 V C 1.739 177.845 176.094 0.019 0.000 1.213 168 V CA 0.677 63.041 62.300 0.108 0.000 1.149 168 V CB -0.939 30.970 31.823 0.143 0.000 0.822 168 V HN 0.706 nan 8.190 nan 0.000 0.462 169 G N 1.797 110.613 108.800 0.026 0.000 2.557 169 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.292 169 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.292 169 G C 0.377 175.289 174.900 0.020 0.000 1.162 169 G CA 0.637 45.742 45.100 0.008 0.000 0.964 169 G HN 0.497 nan 8.290 nan 0.000 0.541 170 D N 1.422 121.826 120.400 0.007 0.000 2.323 170 D HA 0.264 4.901 4.640 -0.005 0.000 0.209 170 D C 1.419 177.734 176.300 0.024 0.000 0.973 170 D CA 1.105 55.113 54.000 0.014 0.000 0.874 170 D CB -0.269 40.534 40.800 0.006 0.000 0.930 170 D HN 0.572 nan 8.370 nan 0.000 0.521 171 T N 1.064 115.632 114.554 0.022 0.000 2.933 171 T HA 0.052 4.399 4.350 -0.005 0.000 0.306 171 T C 0.286 175.030 174.700 0.073 0.000 1.045 171 T CA -0.331 61.792 62.100 0.038 0.000 1.143 171 T CB 1.329 70.209 68.868 0.021 0.000 1.003 171 T HN -0.048 nan 8.240 nan 0.000 0.540 172 V N 4.976 124.940 119.914 0.082 0.000 2.498 172 V HA 0.420 4.537 4.120 -0.005 0.000 0.279 172 V C -0.731 175.449 176.094 0.144 0.000 1.048 172 V CA -0.764 61.593 62.300 0.094 0.000 0.967 172 V CB 0.647 32.514 31.823 0.073 0.000 0.988 172 V HN 0.606 nan 8.190 nan 0.000 0.473 173 L N 7.107 128.419 121.223 0.148 0.000 2.313 173 L HA 0.541 4.878 4.340 -0.005 0.000 0.273 173 L C 0.321 177.270 176.870 0.133 0.000 1.028 173 L CA 0.211 55.176 54.840 0.208 0.000 0.871 173 L CB 0.931 43.103 42.059 0.189 0.000 1.242 173 L HN 0.722 nan 8.230 nan 0.000 0.434 174 E N 1.864 122.135 120.200 0.119 0.000 2.343 174 E HA 0.214 4.561 4.350 -0.005 0.000 0.269 174 E C -0.806 175.743 176.600 -0.084 0.000 1.047 174 E CA -0.590 55.812 56.400 0.002 0.000 0.874 174 E CB 1.349 31.036 29.700 -0.021 0.000 1.033 174 E HN 0.413 nan 8.360 nan 0.000 0.409 175 D N 1.623 121.964 120.400 -0.098 0.000 2.277 175 D HA 0.073 4.710 4.640 -0.005 0.000 0.250 175 D C -0.485 175.698 176.300 -0.195 0.000 1.032 175 D CA -0.232 53.686 54.000 -0.136 0.000 0.947 175 D CB 0.801 41.549 40.800 -0.086 0.000 1.159 175 D HN 0.341 nan 8.370 nan 0.000 0.460 176 D N 0.794 121.057 120.400 -0.228 0.000 2.735 176 D HA -0.187 4.450 4.640 -0.005 0.000 0.235 176 D C -0.033 176.092 176.300 -0.292 0.000 1.175 176 D CA 0.614 54.478 54.000 -0.227 0.000 0.683 176 D CB -1.094 39.623 40.800 -0.139 0.000 1.008 176 D HN 0.382 nan 8.370 nan 0.000 0.416 177 I N 0.403 120.665 120.570 -0.513 0.000 2.533 177 I HA -0.000 4.167 4.170 -0.005 0.000 0.284 177 I C 1.220 177.038 176.117 -0.500 0.000 1.109 177 I CA 0.368 61.305 61.300 -0.606 0.000 1.412 177 I CB 0.540 37.930 38.000 -1.017 0.000 1.396 177 I HN -0.242 nan 8.210 nan 0.000 0.543 178 K N 6.341 126.592 120.400 -0.248 0.000 2.138 178 K HA 0.536 4.854 4.320 -0.005 0.000 0.263 178 K C -0.705 175.899 176.600 0.006 0.000 0.965 178 K CA -0.648 55.585 56.287 -0.090 0.000 0.868 178 K CB 1.465 33.928 32.500 -0.062 0.000 1.083 178 K HN 0.516 nan 8.250 nan 0.000 0.443 179 E N 1.413 121.698 120.200 0.141 0.000 2.361 179 E HA 0.218 4.565 4.350 -0.005 0.000 0.270 179 E C -0.129 176.616 176.600 0.242 0.000 0.911 179 E CA -0.422 56.099 56.400 0.200 0.000 0.818 179 E CB 1.670 31.544 29.700 0.290 0.000 1.332 179 E HN 0.850 nan 8.360 nan 0.000 0.402 180 G N 3.868 112.754 108.800 0.143 0.000 2.583 180 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.292 180 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.292 180 G C 0.426 175.332 174.900 0.009 0.000 1.203 180 G CA 0.427 45.589 45.100 0.102 0.000 0.987 180 G HN 0.618 nan 8.290 nan 0.000 0.554 181 D N 0.766 121.093 120.400 -0.123 0.000 2.340 181 D HA 0.241 4.878 4.640 -0.005 0.000 0.220 181 D C 0.786 176.851 176.300 -0.393 0.000 1.039 181 D CA 0.374 54.171 54.000 -0.338 0.000 0.866 181 D CB -0.057 40.431 40.800 -0.519 0.000 0.913 181 D HN 0.192 nan 8.370 nan 0.000 0.523 182 F N 0.348 120.346 119.950 0.081 0.000 2.379 182 F HA 0.340 4.864 4.527 -0.005 0.000 0.332 182 F C 1.042 176.872 175.800 0.051 0.000 1.096 182 F CA -0.305 57.751 58.000 0.093 0.000 1.105 182 F CB 1.278 40.336 39.000 0.095 0.000 1.189 182 F HN -0.452 nan 8.300 nan 0.000 0.515 183 T N 2.164 116.850 114.554 0.219 0.000 2.848 183 T HA 0.573 4.920 4.350 -0.005 0.000 0.285 183 T C -1.453 173.318 174.700 0.118 0.000 0.995 183 T CA -0.649 61.485 62.100 0.057 0.000 0.970 183 T CB 1.117 69.966 68.868 -0.030 0.000 0.976 183 T HN 0.491 nan 8.240 nan 0.000 0.441 184 Y N 0.548 120.757 120.300 -0.150 0.000 2.625 184 Y HA 0.810 5.357 4.550 -0.005 0.000 0.338 184 Y C -1.245 174.449 175.900 -0.344 0.000 1.123 184 Y CA -1.500 56.456 58.100 -0.241 0.000 1.046 184 Y CB 1.235 39.510 38.460 -0.307 0.000 1.299 184 Y HN 0.534 nan 8.280 nan 0.000 0.464 185 N N -0.303 118.292 118.700 -0.175 0.000 2.264 185 N HA 0.427 5.164 4.740 -0.005 0.000 0.288 185 N C -2.190 173.173 175.510 -0.245 0.000 1.094 185 N CA -0.851 52.011 53.050 -0.313 0.000 0.817 185 N CB 1.655 40.050 38.487 -0.153 0.000 1.604 185 N HN 0.516 nan 8.380 nan 0.000 0.473 186 Y N 0.279 120.531 120.300 -0.080 0.000 2.304 186 Y HA 0.497 5.044 4.550 -0.005 0.000 0.328 186 Y C 1.052 176.949 175.900 -0.005 0.000 1.123 186 Y CA -0.631 57.397 58.100 -0.120 0.000 1.218 186 Y CB 0.927 39.160 38.460 -0.379 0.000 1.207 186 Y HN 0.452 nan 8.280 nan 0.000 0.495 187 T N 0.795 115.484 114.554 0.226 0.000 2.883 187 T HA 0.725 5.073 4.350 -0.005 0.000 0.296 187 T C -1.634 173.185 174.700 0.198 0.000 1.117 187 T CA -0.907 61.288 62.100 0.158 0.000 1.006 187 T CB 1.843 70.818 68.868 0.179 0.000 1.191 187 T HN 0.471 nan 8.240 nan 0.000 0.508 188 L N 1.249 122.515 121.223 0.072 0.000 2.385 188 L HA 0.863 5.200 4.340 -0.005 0.000 0.273 188 L C -2.123 174.805 176.870 0.096 0.000 0.990 188 L CA -0.499 54.407 54.840 0.109 0.000 0.821 188 L CB 1.550 43.611 42.059 0.004 0.000 1.279 188 L HN 0.865 nan 8.230 nan 0.000 0.412 189 W N 2.806 124.168 121.300 0.103 0.000 2.819 189 W HA 0.772 5.428 4.660 -0.007 0.000 0.337 189 W C -0.292 176.443 176.519 0.361 0.000 1.077 189 W CA -0.475 56.994 57.345 0.207 0.000 1.226 189 W CB 2.141 31.694 29.460 0.155 0.000 1.419 189 W HN 0.668 nan 8.180 nan 0.000 0.502 190 T N -1.184 113.723 114.554 0.588 0.000 2.930 190 T HA 0.661 5.009 4.350 -0.005 0.000 0.290 190 T C -0.204 174.613 174.700 0.195 0.000 1.052 190 T CA -1.242 61.083 62.100 0.375 0.000 1.017 190 T CB 1.505 70.451 68.868 0.129 0.000 1.137 190 T HN 0.387 nan 8.240 nan 0.000 0.511 191 R N 1.164 121.473 120.500 -0.318 0.000 2.543 191 R HA 0.342 4.679 4.340 -0.005 0.000 0.277 191 R C 0.595 176.708 176.300 -0.310 0.000 1.074 191 R CA -0.505 55.181 56.100 -0.691 0.000 1.076 191 R CB 0.690 30.521 30.300 -0.782 0.000 0.993 191 R HN 0.562 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.218 120.400 -0.304 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 192 K CA 0.000 56.200 56.287 -0.146 0.000 0.838 192 K CB 0.000 32.453 32.500 -0.077 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543