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 3fxg_1_H DATA FIRST_RESID 3 DATA SEQUENCE SVKDFPKIKA IRSFIIGGVG SGGDYHNVKG GHWLIDSDIS TPASKWEQYK DATA SEQUENCE KSRTSWGINV LGSFLVEIEA TDGTVGFATG FGGPPACWLV HQHFERFLIG DATA SEQUENCE ADPRNTNLLF EQXYRASXFY GRKGLPIAVI SVIDLALWDL LGKVRNEPVY DATA SEQUENCE RLIGGATKER LDFYCTGPEP TAAKAXGFWG GKVPLPFCPD DGHEGLRKNV DATA SEQUENCE EFLRKHREAV GPDFPIXVDC YXSLNVSYTI ELVKACLDLN INWWEECLSP DATA SEQUENCE DDTDGFALIK RAHPTVKFTT GEHEYSRYGF RKLVEGRNLD IIQPDVXWLG DATA SEQUENCE GLTELLKVAA LAAAYDVPVV PHASGPYSYH FQISQPNTPF QEYLANSPDG DATA SEQUENCE KSVLPVFGDL FIDEPIPTKG YLTTADLDKP GFGLTINPAA RAKLIPSDYL DATA SEQUENCE FKVPE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 V N 2.283 122.209 119.914 0.020 0.000 3.185 4 V HA 0.482 4.602 4.120 0.000 0.000 0.305 4 V C 0.361 176.479 176.094 0.041 0.000 1.090 4 V CA -0.698 61.619 62.300 0.028 0.000 1.107 4 V CB 0.185 32.023 31.823 0.026 0.000 1.061 4 V HN 0.408 nan 8.190 nan 0.000 0.480 5 K N 1.327 121.762 120.400 0.059 0.000 2.511 5 K HA -0.062 4.258 4.320 0.000 0.000 0.280 5 K C 0.004 176.666 176.600 0.103 0.000 1.008 5 K CA 0.241 56.577 56.287 0.082 0.000 1.050 5 K CB 0.113 32.691 32.500 0.131 0.000 0.889 5 K HN 0.965 nan 8.250 nan 0.000 0.484 6 D N 5.453 125.895 120.400 0.070 0.000 2.468 6 D HA 0.055 4.696 4.640 0.000 0.000 0.218 6 D C -0.908 175.442 176.300 0.083 0.000 1.155 6 D CA -0.336 53.707 54.000 0.071 0.000 0.924 6 D CB -0.155 40.663 40.800 0.030 0.000 1.029 6 D HN 0.302 nan 8.370 nan 0.000 0.515 7 F N 4.717 124.658 119.950 -0.015 0.000 2.495 7 F HA 0.208 4.735 4.527 0.000 0.000 0.365 7 F C -1.361 174.429 175.800 -0.017 0.000 1.090 7 F CA -1.368 56.620 58.000 -0.021 0.000 1.235 7 F CB 0.679 39.661 39.000 -0.031 0.000 1.119 7 F HN 0.259 nan 8.300 nan 0.000 0.562 8 P HA 0.038 nan 4.420 nan 0.000 0.271 8 P C -0.941 176.416 177.300 0.095 0.000 1.216 8 P CA -0.283 62.801 63.100 -0.027 0.000 0.776 8 P CB 0.789 32.415 31.700 -0.123 0.000 0.881 9 K N 2.207 122.650 120.400 0.072 0.000 2.098 9 K HA 0.412 4.733 4.320 0.000 0.000 0.244 9 K C 0.629 177.267 176.600 0.063 0.000 1.014 9 K CA -1.016 55.318 56.287 0.078 0.000 0.917 9 K CB 0.669 33.203 32.500 0.055 0.000 1.072 9 K HN 0.476 nan 8.250 nan 0.000 0.477 10 I N 2.114 122.721 120.570 0.061 0.000 2.533 10 I HA -0.035 4.135 4.170 0.000 0.000 0.284 10 I C 1.705 177.851 176.117 0.047 0.000 1.109 10 I CA 0.342 61.676 61.300 0.057 0.000 1.412 10 I CB 0.628 38.663 38.000 0.058 0.000 1.396 10 I HN 0.580 nan 8.210 nan 0.000 0.543 11 K N 5.604 126.032 120.400 0.047 0.000 2.214 11 K HA 0.342 4.662 4.320 0.000 0.000 0.201 11 K C 0.334 176.959 176.600 0.042 0.000 1.049 11 K CA 0.473 56.783 56.287 0.039 0.000 0.978 11 K CB 0.535 33.057 32.500 0.036 0.000 0.842 11 K HN 0.749 nan 8.250 nan 0.000 0.474 12 A N 0.766 123.620 122.820 0.057 0.000 2.610 12 A HA 0.580 4.901 4.320 0.000 0.000 0.291 12 A C -1.840 175.797 177.584 0.090 0.000 1.086 12 A CA -0.773 51.302 52.037 0.064 0.000 0.677 12 A CB 1.159 20.196 19.000 0.060 0.000 1.278 12 A HN 0.254 nan 8.150 nan 0.000 0.414 13 I N 0.221 120.854 120.570 0.104 0.000 2.533 13 I HA 0.684 4.855 4.170 0.000 0.000 0.290 13 I C -0.825 175.407 176.117 0.190 0.000 1.056 13 I CA -0.613 60.765 61.300 0.130 0.000 1.057 13 I CB 1.547 39.602 38.000 0.093 0.000 1.240 13 I HN 0.794 nan 8.210 nan 0.000 0.423 14 R N 4.408 125.016 120.500 0.180 0.000 2.750 14 R HA 0.668 5.008 4.340 0.000 0.000 0.281 14 R C -1.187 175.154 176.300 0.068 0.000 0.972 14 R CA -0.791 55.377 56.100 0.113 0.000 0.912 14 R CB 2.328 32.655 30.300 0.046 0.000 1.187 14 R HN 0.717 nan 8.270 nan 0.000 0.464 15 S N 1.263 116.928 115.700 -0.058 0.000 2.549 15 S HA 0.750 5.220 4.470 0.000 0.000 0.280 15 S C -0.990 173.422 174.600 -0.312 0.000 1.109 15 S CA -0.788 57.439 58.200 0.045 0.000 0.905 15 S CB 1.248 64.630 63.200 0.303 0.000 1.081 15 S HN 0.389 nan 8.310 nan 0.000 0.477 16 F N 0.432 120.538 119.950 0.260 0.000 2.588 16 F HA 0.636 5.163 4.527 0.000 0.000 0.310 16 F C -0.653 175.284 175.800 0.228 0.000 1.082 16 F CA -1.058 57.064 58.000 0.203 0.000 0.929 16 F CB 1.408 40.477 39.000 0.114 0.000 1.254 16 F HN 0.431 nan 8.300 nan 0.000 0.455 17 I N 2.864 123.667 120.570 0.388 0.000 2.385 17 I HA 0.322 4.493 4.170 0.000 0.000 0.294 17 I C -0.243 176.011 176.117 0.228 0.000 0.988 17 I CA -0.316 61.164 61.300 0.300 0.000 1.265 17 I CB 1.145 39.301 38.000 0.261 0.000 1.388 17 I HN 0.349 nan 8.210 nan 0.000 0.480 18 I N 5.391 126.063 120.570 0.170 0.000 2.301 18 I HA 0.312 4.482 4.170 0.000 0.000 0.292 18 I C 1.016 177.175 176.117 0.070 0.000 1.046 18 I CA -0.313 61.038 61.300 0.085 0.000 1.282 18 I CB 0.481 38.505 38.000 0.040 0.000 1.409 18 I HN 0.699 nan 8.210 nan 0.000 0.484 19 G N 3.988 112.817 108.800 0.048 0.000 2.594 19 G HA2 0.456 4.416 3.960 0.000 0.000 0.243 19 G HA3 0.456 4.416 3.960 0.000 0.000 0.243 19 G C 0.495 175.409 174.900 0.022 0.000 1.229 19 G CA 0.482 45.601 45.100 0.033 0.000 0.843 19 G HN 1.024 nan 8.290 nan 0.000 0.578 20 G N -1.408 107.404 108.800 0.020 0.000 2.598 20 G HA2 0.209 4.169 3.960 0.000 0.000 0.244 20 G HA3 0.209 4.169 3.960 0.000 0.000 0.244 20 G C 0.156 175.070 174.900 0.025 0.000 1.302 20 G CA 0.884 45.994 45.100 0.017 0.000 0.903 20 G HN 2.221 nan 8.290 nan 0.000 0.575 21 V N -3.791 116.136 119.914 0.023 0.000 3.158 21 V HA 0.940 5.060 4.120 0.000 0.000 0.311 21 V C 1.634 177.744 176.094 0.027 0.000 1.181 21 V CA 0.494 62.810 62.300 0.026 0.000 1.054 21 V CB 0.937 32.773 31.823 0.020 0.000 1.085 21 V HN 3.082 nan 8.190 nan 0.000 0.446 22 G N 0.376 109.191 108.800 0.025 0.000 2.203 22 G HA2 -0.182 3.778 3.960 0.000 0.000 0.263 22 G HA3 -0.182 3.778 3.960 0.000 0.000 0.263 22 G C 0.230 175.157 174.900 0.045 0.000 1.012 22 G CA 0.810 45.930 45.100 0.033 0.000 0.749 22 G HN 1.711 nan 8.290 nan 0.000 0.512 23 S N -0.748 114.976 115.700 0.039 0.000 2.736 23 S HA 0.821 5.291 4.470 0.000 0.000 0.285 23 S C 0.255 174.871 174.600 0.026 0.000 1.163 23 S CA 1.008 59.223 58.200 0.025 0.000 1.025 23 S CB 1.051 64.242 63.200 -0.016 0.000 1.030 23 S HN 2.336 nan 8.310 nan 0.000 0.486 24 G N 2.844 111.678 108.800 0.057 0.000 2.434 24 G HA2 0.132 4.092 3.960 0.000 0.000 0.671 24 G HA3 0.132 4.092 3.960 0.000 0.000 0.671 24 G C 0.637 175.641 174.900 0.174 0.000 1.280 24 G CA -0.059 45.060 45.100 0.032 0.000 0.975 24 G HN 1.332 nan 8.290 nan 0.000 0.510 25 G N -0.837 108.010 108.800 0.079 0.000 2.509 25 G HA2 0.138 4.098 3.960 0.000 0.000 0.218 25 G HA3 0.138 4.098 3.960 0.000 0.000 0.218 25 G C 0.622 175.484 174.900 -0.064 0.000 1.124 25 G CA 1.362 46.524 45.100 0.104 0.000 0.776 25 G HN 0.792 nan 8.290 nan 0.000 0.547 26 D N 0.007 120.466 120.400 0.098 0.000 2.416 26 D HA 0.128 4.769 4.640 0.000 0.000 0.240 26 D C 0.938 177.227 176.300 -0.018 0.000 1.250 26 D CA -0.674 53.407 54.000 0.135 0.000 0.967 26 D CB 0.040 41.011 40.800 0.284 0.000 1.059 26 D HN 0.315 nan 8.370 nan 0.000 0.512 27 Y N 1.595 121.880 120.300 -0.025 0.000 2.193 27 Y HA -0.215 4.336 4.550 0.000 0.000 0.285 27 Y C 1.800 177.397 175.900 -0.504 0.000 1.166 27 Y CA 1.416 59.316 58.100 -0.334 0.000 1.181 27 Y CB -0.529 37.597 38.460 -0.557 0.000 0.976 27 Y HN 0.610 nan 8.280 nan 0.000 0.520 28 H N -2.055 117.091 119.070 0.126 0.000 2.539 28 H HA 0.089 4.645 4.556 0.000 0.000 0.269 28 H C 0.450 175.736 175.328 -0.069 0.000 0.980 28 H CA 0.129 56.151 56.048 -0.043 0.000 1.152 28 H CB -0.054 29.695 29.762 -0.022 0.000 1.407 28 H HN 0.076 nan 8.280 nan 0.000 0.564 29 N N 1.913 120.644 118.700 0.051 0.000 3.188 29 N HA 0.083 4.823 4.740 0.000 0.000 0.279 29 N C -0.551 174.949 175.510 -0.016 0.000 1.213 29 N CA -0.347 52.723 53.050 0.034 0.000 1.138 29 N CB -0.061 38.474 38.487 0.079 0.000 1.417 29 N HN 0.182 nan 8.380 nan 0.000 0.526 30 V N -1.115 118.758 119.914 -0.068 0.000 3.204 30 V HA 0.594 4.715 4.120 0.000 0.000 0.316 30 V C 0.337 176.420 176.094 -0.018 0.000 1.160 30 V CA -1.297 60.957 62.300 -0.076 0.000 1.044 30 V CB 1.092 32.765 31.823 -0.249 0.000 1.136 30 V HN 0.248 nan 8.190 nan 0.000 0.455 31 K N 0.780 121.200 120.400 0.033 0.000 2.295 31 K HA 0.443 4.763 4.320 0.000 0.000 0.270 31 K C 0.526 177.164 176.600 0.064 0.000 1.011 31 K CA 0.279 56.597 56.287 0.051 0.000 0.953 31 K CB 0.657 33.198 32.500 0.068 0.000 0.956 31 K HN 1.236 nan 8.250 nan 0.000 0.477 32 G N 0.680 109.507 108.800 0.046 0.000 2.484 32 G HA2 0.318 4.278 3.960 0.000 0.000 0.235 32 G HA3 0.318 4.278 3.960 0.000 0.000 0.235 32 G C 0.811 175.753 174.900 0.071 0.000 1.282 32 G CA 0.196 45.325 45.100 0.048 0.000 0.857 32 G HN 0.956 nan 8.290 nan 0.000 0.571 33 G N 0.048 108.895 108.800 0.079 0.000 2.258 33 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 33 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 33 G C 0.584 175.558 174.900 0.122 0.000 1.006 33 G CA 0.493 45.645 45.100 0.087 0.000 0.620 33 G HN 1.057 nan 8.290 nan 0.000 0.511 34 H N 1.744 120.829 119.070 0.025 0.000 2.928 34 H HA 0.139 4.695 4.556 0.000 0.000 0.338 34 H C 1.979 177.304 175.328 -0.005 0.000 1.047 34 H CA 0.541 56.591 56.048 0.004 0.000 1.435 34 H CB 0.052 29.763 29.762 -0.084 0.000 1.428 34 H HN 0.519 nan 8.280 nan 0.000 0.590 35 W N 5.472 126.887 121.300 0.193 0.000 2.364 35 W HA -0.142 4.519 4.660 0.000 0.000 0.281 35 W C 0.908 177.546 176.519 0.199 0.000 1.219 35 W CA 0.154 57.593 57.345 0.157 0.000 1.220 35 W CB -0.965 28.547 29.460 0.087 0.000 1.127 35 W HN 0.504 nan 8.180 nan 0.000 0.556 36 L N 1.498 122.280 121.223 -0.735 0.000 2.187 36 L HA -0.214 4.127 4.340 0.000 0.000 0.213 36 L C 2.474 179.149 176.870 -0.325 0.000 1.100 36 L CA 2.046 56.348 54.840 -0.896 0.000 0.765 36 L CB -0.383 41.100 42.059 -0.960 0.000 0.904 36 L HN 0.142 nan 8.230 nan 0.000 0.437 37 I N -6.657 113.813 120.570 -0.165 0.000 4.624 37 I HA 0.169 4.339 4.170 0.000 0.000 0.327 37 I C 0.654 176.761 176.117 -0.017 0.000 1.295 37 I CA 0.081 61.320 61.300 -0.102 0.000 1.267 37 I CB 0.278 38.209 38.000 -0.116 0.000 1.249 37 I HN -0.118 nan 8.210 nan 0.000 0.440 38 D N 2.197 122.623 120.400 0.044 0.000 2.431 38 D HA 0.195 4.835 4.640 0.000 0.000 0.213 38 D C 0.769 177.132 176.300 0.105 0.000 1.130 38 D CA 0.357 54.401 54.000 0.073 0.000 0.834 38 D CB 0.944 41.790 40.800 0.076 0.000 0.985 38 D HN 0.455 nan 8.370 nan 0.000 0.504 39 S N -0.258 115.526 115.700 0.139 0.000 2.730 39 S HA 0.302 4.772 4.470 0.000 0.000 0.284 39 S C -0.016 174.629 174.600 0.076 0.000 1.153 39 S CA -0.833 57.453 58.200 0.144 0.000 0.995 39 S CB 1.870 65.220 63.200 0.249 0.000 1.058 39 S HN -0.203 nan 8.310 nan 0.000 0.552 40 D N 1.082 121.482 120.400 0.001 0.000 2.342 40 D HA 0.365 5.005 4.640 0.000 0.000 0.260 40 D C -0.559 175.641 176.300 -0.167 0.000 1.278 40 D CA 0.513 54.438 54.000 -0.126 0.000 0.910 40 D CB -0.066 40.549 40.800 -0.308 0.000 1.079 40 D HN 0.451 nan 8.370 nan 0.000 0.496 41 I N 1.196 121.722 120.570 -0.074 0.000 2.512 41 I HA 0.045 4.215 4.170 0.000 0.000 0.287 41 I C 0.270 176.394 176.117 0.012 0.000 1.069 41 I CA -0.743 60.541 61.300 -0.027 0.000 1.056 41 I CB 2.084 40.117 38.000 0.056 0.000 1.229 41 I HN 0.088 nan 8.210 nan 0.000 0.429 42 S N 4.481 120.178 115.700 -0.005 0.000 2.516 42 S HA 0.430 4.900 4.470 0.000 0.000 0.282 42 S C -0.005 174.680 174.600 0.142 0.000 1.286 42 S CA -0.007 58.215 58.200 0.038 0.000 1.066 42 S CB 0.165 63.383 63.200 0.029 0.000 0.884 42 S HN 0.778 nan 8.310 nan 0.000 0.491 43 T N 2.632 117.250 114.554 0.106 0.000 2.838 43 T HA 0.574 4.924 4.350 0.000 0.000 0.292 43 T C -2.581 172.040 174.700 -0.132 0.000 1.113 43 T CA -1.579 60.606 62.100 0.142 0.000 1.008 43 T CB 1.133 70.145 68.868 0.240 0.000 1.259 43 T HN 0.235 nan 8.240 nan 0.000 0.520 44 P HA 0.168 nan 4.420 nan 0.000 0.225 44 P C 0.955 177.995 177.300 -0.432 0.000 1.148 44 P CA 0.854 63.743 63.100 -0.351 0.000 0.779 44 P CB -0.096 31.377 31.700 -0.377 0.000 0.780 45 A N -1.453 121.048 122.820 -0.532 0.000 2.348 45 A HA 0.130 4.450 4.320 0.000 0.000 0.224 45 A C 1.927 179.399 177.584 -0.186 0.000 1.227 45 A CA 0.257 52.081 52.037 -0.355 0.000 0.885 45 A CB -0.753 17.863 19.000 -0.640 0.000 0.933 45 A HN -0.009 nan 8.150 nan 0.000 0.506 46 S N 0.699 116.274 115.700 -0.209 0.000 2.500 46 S HA -0.130 4.341 4.470 0.000 0.000 0.239 46 S C 1.644 176.121 174.600 -0.206 0.000 0.989 46 S CA 1.271 59.417 58.200 -0.090 0.000 0.951 46 S CB -0.195 62.970 63.200 -0.059 0.000 0.759 46 S HN 0.676 nan 8.310 nan 0.000 0.523 47 K N 0.090 120.171 120.400 -0.532 0.000 2.280 47 K HA -0.065 4.255 4.320 0.000 0.000 0.202 47 K C -0.070 176.150 176.600 -0.632 0.000 1.047 47 K CA 0.562 56.407 56.287 -0.736 0.000 0.942 47 K CB 0.058 31.803 32.500 -1.258 0.000 0.739 47 K HN 0.391 nan 8.250 nan 0.000 0.457 48 W N 1.555 122.898 121.300 0.072 0.000 2.376 48 W HA 0.147 4.808 4.660 0.000 0.000 0.312 48 W C 1.043 177.608 176.519 0.076 0.000 1.060 48 W CA -1.286 56.119 57.345 0.099 0.000 1.221 48 W CB 1.213 30.799 29.460 0.209 0.000 1.281 48 W HN 0.043 nan 8.180 nan 0.000 0.456 49 E N 2.218 122.534 120.200 0.194 0.000 2.108 49 E HA -0.318 4.032 4.350 0.000 0.000 0.203 49 E C 2.057 178.690 176.600 0.056 0.000 1.022 49 E CA 2.561 59.023 56.400 0.104 0.000 0.823 49 E CB 0.071 29.813 29.700 0.070 0.000 0.744 49 E HN 0.586 nan 8.360 nan 0.000 0.456 50 Q N -1.650 118.122 119.800 -0.047 0.000 2.364 50 Q HA -0.173 4.168 4.340 0.000 0.000 0.209 50 Q C 0.692 176.469 176.000 -0.372 0.000 0.977 50 Q CA 1.344 56.973 55.803 -0.290 0.000 0.885 50 Q CB -0.221 28.192 28.738 -0.543 0.000 0.941 50 Q HN 0.419 nan 8.270 nan 0.000 0.464 51 Y N 0.755 121.215 120.300 0.266 0.000 2.612 51 Y HA 0.249 4.800 4.550 0.000 0.000 0.250 51 Y C 1.209 177.321 175.900 0.354 0.000 1.175 51 Y CA -0.555 57.761 58.100 0.360 0.000 1.205 51 Y CB 0.609 39.343 38.460 0.456 0.000 1.201 51 Y HN 0.146 nan 8.280 nan 0.000 0.532 52 K N -0.859 119.729 120.400 0.313 0.000 2.352 52 K HA 0.149 4.469 4.320 0.000 0.000 0.194 52 K C 1.187 177.906 176.600 0.197 0.000 1.038 52 K CA 0.243 56.675 56.287 0.241 0.000 1.023 52 K CB 0.263 32.857 32.500 0.157 0.000 0.840 52 K HN -0.097 nan 8.250 nan 0.000 0.519 53 K N 1.441 121.943 120.400 0.171 0.000 2.186 53 K HA 0.039 4.359 4.320 0.000 0.000 0.202 53 K C 0.921 177.593 176.600 0.119 0.000 1.052 53 K CA 0.751 57.114 56.287 0.126 0.000 0.965 53 K CB 0.412 32.970 32.500 0.096 0.000 0.746 53 K HN 0.342 nan 8.250 nan 0.000 0.457 54 S N -0.684 115.101 115.700 0.141 0.000 2.546 54 S HA 0.441 4.912 4.470 0.000 0.000 0.274 54 S C 0.382 175.010 174.600 0.047 0.000 1.121 54 S CA -0.952 57.295 58.200 0.077 0.000 0.887 54 S CB 2.539 65.760 63.200 0.035 0.000 1.094 54 S HN 0.005 nan 8.310 nan 0.000 0.474 55 R N 0.604 121.047 120.500 -0.096 0.000 2.236 55 R HA 0.019 4.359 4.340 0.000 0.000 0.208 55 R C 1.807 177.556 176.300 -0.917 0.000 1.036 55 R CA 1.406 57.233 56.100 -0.454 0.000 1.001 55 R CB -0.498 29.615 30.300 -0.312 0.000 0.896 55 R HN 0.930 nan 8.270 nan 0.000 0.464 56 T N -1.432 112.861 114.554 -0.435 0.000 3.023 56 T HA -0.086 4.264 4.350 0.000 0.000 0.266 56 T C 2.099 176.659 174.700 -0.233 0.000 1.093 56 T CA 1.041 62.936 62.100 -0.341 0.000 1.129 56 T CB -0.068 68.707 68.868 -0.156 0.000 0.899 56 T HN 0.206 nan 8.240 nan 0.000 0.491 57 S N 2.032 117.670 115.700 -0.103 0.000 2.374 57 S HA -0.150 4.320 4.470 0.000 0.000 0.227 57 S C 1.963 176.744 174.600 0.303 0.000 1.037 57 S CA 1.198 59.496 58.200 0.164 0.000 1.024 57 S CB -1.247 62.142 63.200 0.315 0.000 0.861 57 S HN 0.910 nan 8.310 nan 0.000 0.456 58 W N 0.869 122.278 121.300 0.180 0.000 3.290 58 W HA 0.553 5.214 4.660 0.000 0.000 0.287 58 W C 0.953 177.431 176.519 -0.068 0.000 1.288 58 W CA -0.185 57.091 57.345 -0.115 0.000 1.725 58 W CB -0.938 28.395 29.460 -0.212 0.000 1.103 58 W HN 0.609 nan 8.180 nan 0.000 0.670 59 G N 2.228 110.915 108.800 -0.189 0.000 2.141 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.195 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.195 59 G C 0.472 175.229 174.900 -0.238 0.000 1.012 59 G CA 0.064 45.080 45.100 -0.140 0.000 0.696 59 G HN 0.387 nan 8.290 nan 0.000 0.508 60 I N 0.690 120.843 120.570 -0.694 0.000 2.567 60 I HA -0.113 4.057 4.170 0.000 0.000 0.257 60 I C 1.937 177.992 176.117 -0.103 0.000 1.184 60 I CA 1.780 62.787 61.300 -0.489 0.000 1.451 60 I CB 0.047 37.567 38.000 -0.799 0.000 1.089 60 I HN 0.434 nan 8.210 nan 0.000 0.441 61 N N 0.152 118.788 118.700 -0.106 0.000 2.235 61 N HA -0.060 4.680 4.740 0.000 0.000 0.209 61 N C 1.342 176.872 175.510 0.034 0.000 1.122 61 N CA 0.215 53.275 53.050 0.017 0.000 0.845 61 N CB -0.147 38.329 38.487 -0.019 0.000 1.004 61 N HN 0.253 nan 8.380 nan 0.000 0.499 62 V N 0.868 120.793 119.914 0.019 0.000 2.490 62 V HA -0.117 4.003 4.120 0.000 0.000 0.250 62 V C 2.002 178.110 176.094 0.023 0.000 1.061 62 V CA 1.382 63.692 62.300 0.016 0.000 1.064 62 V CB -0.215 31.614 31.823 0.009 0.000 0.670 62 V HN 0.298 nan 8.190 nan 0.000 0.461 63 L N -0.148 121.103 121.223 0.046 0.000 2.068 63 L HA 0.370 4.711 4.340 0.000 0.000 0.204 63 L C 1.434 178.335 176.870 0.051 0.000 1.076 63 L CA 0.919 55.758 54.840 -0.002 0.000 0.753 63 L CB -1.012 40.980 42.059 -0.112 0.000 0.910 63 L HN 0.553 nan 8.230 nan 0.000 0.439 64 G N -0.394 108.486 108.800 0.134 0.000 2.728 64 G HA2 -0.200 3.760 3.960 0.000 0.000 0.294 64 G HA3 -0.200 3.760 3.960 0.000 0.000 0.294 64 G C -0.531 174.506 174.900 0.228 0.000 1.342 64 G CA -0.433 44.758 45.100 0.153 0.000 0.866 64 G HN 0.182 nan 8.290 nan 0.000 0.534 65 S N -0.559 115.277 115.700 0.226 0.000 2.638 65 S HA 0.902 5.372 4.470 0.000 0.000 0.298 65 S C -0.259 174.560 174.600 0.366 0.000 1.111 65 S CA 0.178 58.555 58.200 0.295 0.000 1.027 65 S CB 1.474 64.779 63.200 0.176 0.000 1.064 65 S HN 1.470 nan 8.310 nan 0.000 0.525 66 F N 0.076 120.094 119.950 0.113 0.000 2.664 66 F HA 0.898 5.425 4.527 0.000 0.000 0.317 66 F C -1.671 174.207 175.800 0.130 0.000 1.108 66 F CA -1.455 56.621 58.000 0.127 0.000 0.957 66 F CB 1.041 40.117 39.000 0.126 0.000 1.365 66 F HN 0.463 nan 8.300 nan 0.000 0.475 67 L N 2.287 123.544 121.223 0.057 0.000 2.408 67 L HA 0.827 5.167 4.340 0.000 0.000 0.268 67 L C -1.757 175.196 176.870 0.138 0.000 0.986 67 L CA -0.691 54.131 54.840 -0.030 0.000 0.820 67 L CB 2.247 44.349 42.059 0.071 0.000 1.303 67 L HN 0.665 nan 8.230 nan 0.000 0.411 68 V N 3.722 123.679 119.914 0.071 0.000 2.495 68 V HA 0.565 4.685 4.120 0.000 0.000 0.298 68 V C -0.649 175.607 176.094 0.270 0.000 1.031 68 V CA -0.590 61.819 62.300 0.181 0.000 0.871 68 V CB 1.830 33.723 31.823 0.116 0.000 0.988 68 V HN 0.789 nan 8.190 nan 0.000 0.432 69 E N 4.718 125.099 120.200 0.301 0.000 2.210 69 E HA 0.611 4.961 4.350 0.000 0.000 0.266 69 E C -1.311 175.432 176.600 0.239 0.000 0.883 69 E CA -0.582 56.019 56.400 0.335 0.000 0.761 69 E CB 2.836 32.765 29.700 0.382 0.000 1.156 69 E HN 0.519 nan 8.360 nan 0.000 0.412 70 I N 2.377 123.073 120.570 0.209 0.000 2.410 70 I HA 0.219 4.389 4.170 0.000 0.000 0.286 70 I C -0.230 175.967 176.117 0.133 0.000 1.009 70 I CA -0.469 60.919 61.300 0.147 0.000 1.111 70 I CB 1.605 39.673 38.000 0.114 0.000 1.262 70 I HN 0.453 nan 8.210 nan 0.000 0.443 71 E N 5.237 125.508 120.200 0.118 0.000 2.175 71 E HA 0.687 5.037 4.350 0.000 0.000 0.278 71 E C -0.737 175.904 176.600 0.069 0.000 0.969 71 E CA -0.547 55.912 56.400 0.097 0.000 0.796 71 E CB 1.707 31.467 29.700 0.100 0.000 1.104 71 E HN 0.720 nan 8.360 nan 0.000 0.395 72 A N 2.265 125.116 122.820 0.050 0.000 2.252 72 A HA 0.246 4.566 4.320 0.000 0.000 0.305 72 A C 1.144 178.740 177.584 0.020 0.000 1.097 72 A CA 0.067 52.123 52.037 0.032 0.000 0.849 72 A CB 0.604 19.609 19.000 0.009 0.000 1.142 72 A HN 0.836 nan 8.150 nan 0.000 0.499 73 T N -1.613 112.949 114.554 0.013 0.000 2.977 73 T HA -0.145 4.205 4.350 0.000 0.000 0.271 73 T C 0.772 175.469 174.700 -0.006 0.000 1.105 73 T CA 1.618 63.722 62.100 0.007 0.000 1.116 73 T CB -0.386 68.487 68.868 0.007 0.000 0.878 73 T HN 0.741 nan 8.240 nan 0.000 0.509 74 D N 0.738 121.123 120.400 -0.025 0.000 2.340 74 D HA 0.207 4.847 4.640 0.000 0.000 0.220 74 D C 1.676 177.965 176.300 -0.018 0.000 1.039 74 D CA 0.623 54.602 54.000 -0.036 0.000 0.866 74 D CB -0.579 40.175 40.800 -0.077 0.000 0.913 74 D HN 0.592 nan 8.370 nan 0.000 0.523 75 G N -0.224 108.576 108.800 0.000 0.000 2.213 75 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 75 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 75 G C 0.454 175.371 174.900 0.028 0.000 0.991 75 G CA 0.252 45.363 45.100 0.019 0.000 0.629 75 G HN 0.453 nan 8.290 nan 0.000 0.517 76 T N 1.013 115.572 114.554 0.007 0.000 2.930 76 T HA 0.470 4.820 4.350 0.000 0.000 0.306 76 T C 0.215 174.945 174.700 0.049 0.000 1.045 76 T CA 0.376 62.484 62.100 0.014 0.000 1.134 76 T CB 2.252 71.102 68.868 -0.029 0.000 0.961 76 T HN 0.601 nan 8.240 nan 0.000 0.545 77 V N 2.448 122.410 119.914 0.081 0.000 2.487 77 V HA 0.706 4.826 4.120 0.000 0.000 0.298 77 V C 0.574 176.731 176.094 0.106 0.000 1.028 77 V CA -0.847 61.536 62.300 0.138 0.000 0.860 77 V CB 1.893 33.850 31.823 0.222 0.000 0.991 77 V HN 1.046 nan 8.190 nan 0.000 0.427 78 G N 3.618 112.469 108.800 0.085 0.000 2.420 78 G HA2 0.849 4.810 3.960 0.000 0.000 0.331 78 G HA3 0.849 4.810 3.960 0.000 0.000 0.331 78 G C -1.229 173.727 174.900 0.093 0.000 1.168 78 G CA -0.453 44.620 45.100 -0.043 0.000 0.936 78 G HN 0.703 nan 8.290 nan 0.000 0.479 79 F N -0.799 119.252 119.950 0.168 0.000 2.745 79 F HA 0.928 5.455 4.527 0.000 0.000 0.316 79 F C -0.299 175.599 175.800 0.165 0.000 1.155 79 F CA -1.710 56.386 58.000 0.161 0.000 0.937 79 F CB 1.448 40.554 39.000 0.177 0.000 1.361 79 F HN 0.958 nan 8.300 nan 0.000 0.472 80 A N 0.235 123.303 122.820 0.413 0.000 2.597 80 A HA 0.706 5.026 4.320 0.000 0.000 0.292 80 A C -1.382 176.204 177.584 0.003 0.000 1.057 80 A CA -0.239 51.906 52.037 0.180 0.000 0.674 80 A CB 1.330 20.226 19.000 -0.172 0.000 1.278 80 A HN 1.232 nan 8.150 nan 0.000 0.416 81 T N -0.888 113.604 114.554 -0.102 0.000 2.930 81 T HA 0.881 5.231 4.350 0.000 0.000 0.290 81 T C 0.036 174.554 174.700 -0.302 0.000 1.052 81 T CA 0.369 62.309 62.100 -0.267 0.000 1.017 81 T CB 1.714 70.447 68.868 -0.225 0.000 1.137 81 T HN 2.341 nan 8.240 nan 0.000 0.511 82 G N 1.120 109.778 108.800 -0.236 0.000 2.495 82 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 82 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 82 G C -1.350 173.830 174.900 0.467 0.000 1.397 82 G CA -0.773 44.408 45.100 0.136 0.000 0.790 82 G HN 0.913 nan 8.290 nan 0.000 0.486 83 F N -0.456 119.744 119.950 0.417 0.000 2.378 83 F HA 0.734 5.261 4.527 0.000 0.000 0.325 83 F C 0.951 177.008 175.800 0.428 0.000 1.097 83 F CA 0.101 58.334 58.000 0.388 0.000 1.079 83 F CB 2.164 41.347 39.000 0.304 0.000 1.240 83 F HN 1.294 nan 8.300 nan 0.000 0.519 84 G N 0.713 109.456 108.800 -0.094 0.000 3.302 84 G HA2 0.253 4.213 3.960 0.000 0.000 0.216 84 G HA3 0.253 4.213 3.960 0.000 0.000 0.216 84 G C 0.747 175.448 174.900 -0.331 0.000 1.008 84 G CA 0.054 44.878 45.100 -0.460 0.000 0.852 84 G HN 1.815 nan 8.290 nan 0.000 0.485 85 G N 1.516 110.268 108.800 -0.080 0.000 2.602 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.306 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.306 85 G C -0.526 174.312 174.900 -0.102 0.000 1.301 85 G CA 1.369 46.468 45.100 -0.002 0.000 0.974 85 G HN 0.603 nan 8.290 nan 0.000 0.547 86 P HA -0.039 nan 4.420 nan 0.000 0.214 86 P C -0.833 176.402 177.300 -0.109 0.000 1.163 86 P CA 3.142 66.207 63.100 -0.058 0.000 0.889 86 P CB -0.650 31.040 31.700 -0.018 0.000 0.790 87 P HA -0.149 nan 4.420 nan 0.000 0.218 87 P C 1.288 178.535 177.300 -0.088 0.000 1.149 87 P CA 1.858 64.884 63.100 -0.123 0.000 0.817 87 P CB -0.438 31.160 31.700 -0.170 0.000 0.785 88 A N -0.092 122.556 122.820 -0.287 0.000 1.873 88 A HA -0.153 4.167 4.320 0.000 0.000 0.215 88 A C 2.565 179.974 177.584 -0.292 0.000 1.186 88 A CA 1.713 53.470 52.037 -0.466 0.000 0.616 88 A CB -1.698 16.539 19.000 -1.272 0.000 0.823 88 A HN 0.232 nan 8.150 nan 0.000 0.442 89 C N -2.900 116.260 119.300 -0.233 0.000 2.425 89 C HA -0.135 4.325 4.460 0.000 0.000 0.277 89 C C 2.319 177.454 174.990 0.242 0.000 1.280 89 C CA 0.590 59.643 59.018 0.059 0.000 1.744 89 C CB -1.651 26.158 27.740 0.115 0.000 1.989 89 C HN 0.842 nan 8.230 nan 0.000 0.491 90 W N 1.225 122.523 121.300 -0.004 0.000 2.335 90 W HA -0.124 4.536 4.660 0.000 0.000 0.311 90 W C 2.194 178.830 176.519 0.196 0.000 1.213 90 W CA 1.399 58.799 57.345 0.093 0.000 1.274 90 W CB -0.373 29.011 29.460 -0.126 0.000 1.148 90 W HN 0.209 nan 8.180 nan 0.000 0.498 91 L N -0.617 120.824 121.223 0.362 0.000 2.093 91 L HA -0.238 4.102 4.340 0.000 0.000 0.208 91 L C 2.275 179.213 176.870 0.112 0.000 1.085 91 L CA 0.989 55.965 54.840 0.226 0.000 0.755 91 L CB -1.305 40.951 42.059 0.328 0.000 0.904 91 L HN -0.145 nan 8.230 nan 0.000 0.435 92 V N -0.354 119.656 119.914 0.159 0.000 2.252 92 V HA -0.356 3.764 4.120 0.000 0.000 0.249 92 V C 2.505 178.507 176.094 -0.154 0.000 1.056 92 V CA 1.961 64.308 62.300 0.078 0.000 1.022 92 V CB -0.704 31.046 31.823 -0.123 0.000 0.641 92 V HN 0.491 nan 8.190 nan 0.000 0.445 93 H N -1.150 117.908 119.070 -0.020 0.000 2.384 93 H HA 0.017 4.573 4.556 0.000 0.000 0.300 93 H C 2.451 177.552 175.328 -0.378 0.000 1.057 93 H CA 1.120 57.028 56.048 -0.232 0.000 1.370 93 H CB -0.076 29.421 29.762 -0.442 0.000 1.417 93 H HN 0.406 nan 8.280 nan 0.000 0.527 94 Q N -0.076 119.487 119.800 -0.395 0.000 2.167 94 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 94 Q C 1.808 177.622 176.000 -0.310 0.000 0.970 94 Q CA 1.262 56.735 55.803 -0.550 0.000 0.855 94 Q CB 0.092 28.137 28.738 -1.155 0.000 0.911 94 Q HN 0.692 nan 8.270 nan 0.000 0.438 95 H N -2.048 116.789 119.070 -0.389 0.000 2.338 95 H HA 0.063 4.619 4.556 0.000 0.000 0.291 95 H C 1.318 176.470 175.328 -0.293 0.000 0.989 95 H CA 0.104 55.910 56.048 -0.403 0.000 1.281 95 H CB 0.490 29.880 29.762 -0.620 0.000 1.484 95 H HN 0.064 nan 8.280 nan 0.000 0.576 96 F N 1.690 121.736 119.950 0.159 0.000 2.325 96 F HA -0.009 4.519 4.527 0.000 0.000 0.299 96 F C 2.410 178.275 175.800 0.108 0.000 1.090 96 F CA 0.877 58.988 58.000 0.186 0.000 1.392 96 F CB -0.477 38.590 39.000 0.111 0.000 1.053 96 F HN 0.307 nan 8.300 nan 0.000 0.521 97 E N 1.391 121.660 120.200 0.114 0.000 2.130 97 E HA -0.280 4.071 4.350 0.000 0.000 0.196 97 E C 2.419 179.000 176.600 -0.031 0.000 0.998 97 E CA 1.574 57.997 56.400 0.038 0.000 0.806 97 E CB -0.083 29.610 29.700 -0.011 0.000 0.738 97 E HN 0.496 nan 8.360 nan 0.000 0.459 98 R N -0.358 120.030 120.500 -0.187 0.000 2.159 98 R HA -0.159 4.181 4.340 0.000 0.000 0.237 98 R C 1.600 177.701 176.300 -0.332 0.000 1.131 98 R CA 1.715 57.615 56.100 -0.333 0.000 0.982 98 R CB -0.594 29.387 30.300 -0.531 0.000 0.868 98 R HN 0.175 nan 8.270 nan 0.000 0.453 99 F N 0.867 120.851 119.950 0.057 0.000 2.664 99 F HA 0.209 4.737 4.527 0.000 0.000 0.296 99 F C 1.874 177.700 175.800 0.042 0.000 1.125 99 F CA 0.329 58.360 58.000 0.052 0.000 1.444 99 F CB 0.020 39.060 39.000 0.067 0.000 1.114 99 F HN -0.102 nan 8.300 nan 0.000 0.576 100 L N -0.605 120.728 121.223 0.182 0.000 2.200 100 L HA 0.094 4.435 4.340 0.000 0.000 0.200 100 L C 0.766 177.680 176.870 0.074 0.000 1.072 100 L CA -0.048 54.866 54.840 0.123 0.000 0.787 100 L CB -0.259 41.871 42.059 0.118 0.000 0.957 100 L HN -0.155 nan 8.230 nan 0.000 0.459 101 I N 2.032 122.630 120.570 0.047 0.000 2.742 101 I HA -0.017 4.153 4.170 0.000 0.000 0.287 101 I C 1.469 177.604 176.117 0.029 0.000 1.186 101 I CA 1.315 62.633 61.300 0.030 0.000 1.417 101 I CB -0.676 37.328 38.000 0.007 0.000 1.377 101 I HN 0.521 nan 8.210 nan 0.000 0.556 102 G N 4.629 113.449 108.800 0.033 0.000 2.199 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 102 G C 0.502 175.425 174.900 0.039 0.000 0.982 102 G CA 0.155 45.273 45.100 0.031 0.000 0.632 102 G HN 1.031 nan 8.290 nan 0.000 0.529 103 A N 0.056 122.904 122.820 0.046 0.000 2.304 103 A HA 0.542 4.862 4.320 0.000 0.000 0.271 103 A C 0.267 177.875 177.584 0.040 0.000 1.091 103 A CA 0.384 52.448 52.037 0.045 0.000 0.812 103 A CB 0.469 19.502 19.000 0.056 0.000 1.056 103 A HN 0.362 nan 8.150 nan 0.000 0.489 104 D N 1.851 122.266 120.400 0.024 0.000 2.325 104 D HA 0.172 4.813 4.640 0.000 0.000 0.251 104 D C -1.399 174.885 176.300 -0.028 0.000 1.196 104 D CA -1.620 52.390 54.000 0.016 0.000 0.866 104 D CB 1.184 41.972 40.800 -0.019 0.000 1.101 104 D HN 0.219 nan 8.370 nan 0.000 0.476 105 P HA -0.117 nan 4.420 nan 0.000 0.223 105 P C 0.902 178.065 177.300 -0.228 0.000 1.144 105 P CA 0.648 63.709 63.100 -0.065 0.000 0.783 105 P CB 0.330 32.053 31.700 0.037 0.000 0.771 106 R N -0.531 119.773 120.500 -0.325 0.000 2.276 106 R HA 0.050 4.391 4.340 0.000 0.000 0.203 106 R C 0.554 176.676 176.300 -0.296 0.000 1.017 106 R CA 0.262 56.099 56.100 -0.437 0.000 1.010 106 R CB -0.497 29.460 30.300 -0.572 0.000 0.900 106 R HN 0.155 nan 8.270 nan 0.000 0.469 107 N N 1.112 119.695 118.700 -0.194 0.000 3.243 107 N HA -0.031 4.709 4.740 0.000 0.000 0.310 107 N C 0.824 176.277 175.510 -0.096 0.000 1.313 107 N CA 0.307 53.288 53.050 -0.114 0.000 1.204 107 N CB 0.604 39.056 38.487 -0.058 0.000 1.483 107 N HN 0.234 nan 8.380 nan 0.000 0.553 108 T N -2.103 112.356 114.554 -0.159 0.000 2.746 108 T HA -0.126 4.224 4.350 0.000 0.000 0.267 108 T C 1.608 176.334 174.700 0.044 0.000 1.039 108 T CA 0.968 63.002 62.100 -0.111 0.000 1.142 108 T CB 0.059 68.788 68.868 -0.232 0.000 0.866 108 T HN 0.097 nan 8.240 nan 0.000 0.444 109 N N 1.471 120.198 118.700 0.044 0.000 2.084 109 N HA 0.011 4.751 4.740 0.000 0.000 0.190 109 N C 1.796 177.373 175.510 0.112 0.000 1.030 109 N CA 1.074 54.182 53.050 0.096 0.000 0.849 109 N CB -0.732 37.793 38.487 0.063 0.000 1.012 109 N HN 0.342 nan 8.380 nan 0.000 0.423 110 L N 1.192 122.449 121.223 0.057 0.000 1.994 110 L HA -0.044 4.297 4.340 0.000 0.000 0.208 110 L C 2.004 178.894 176.870 0.034 0.000 1.071 110 L CA 1.400 56.267 54.840 0.045 0.000 0.745 110 L CB -0.697 41.378 42.059 0.027 0.000 0.892 110 L HN 0.111 nan 8.230 nan 0.000 0.431 111 L N -1.481 119.764 121.223 0.036 0.000 2.079 111 L HA -0.236 4.104 4.340 0.000 0.000 0.210 111 L C 2.484 179.346 176.870 -0.014 0.000 1.081 111 L CA 1.576 56.425 54.840 0.016 0.000 0.752 111 L CB -0.758 41.322 42.059 0.034 0.000 0.896 111 L HN 0.353 nan 8.230 nan 0.000 0.433 112 F N 1.092 121.018 119.950 -0.041 0.000 2.113 112 F HA -0.172 4.355 4.527 0.000 0.000 0.297 112 F C 2.590 178.380 175.800 -0.016 0.000 1.103 112 F CA 1.477 59.459 58.000 -0.030 0.000 1.248 112 F CB -0.103 38.899 39.000 0.004 0.000 0.999 112 F HN -0.014 nan 8.300 nan 0.000 0.475 113 E N 0.806 120.994 120.200 -0.020 0.000 2.085 113 E HA -0.181 4.170 4.350 0.000 0.000 0.194 113 E C 1.138 177.632 176.600 -0.176 0.000 0.994 113 E CA 0.820 57.181 56.400 -0.065 0.000 0.801 113 E CB -0.636 29.107 29.700 0.072 0.000 0.743 113 E HN 0.606 nan 8.360 nan 0.000 0.453 117 R N 0.890 121.347 120.500 -0.073 0.000 2.148 117 R HA 0.088 4.428 4.340 0.000 0.000 0.227 117 R C 2.004 178.284 176.300 -0.033 0.000 1.103 117 R CA 1.112 57.193 56.100 -0.032 0.000 0.983 117 R CB -0.175 30.152 30.300 0.045 0.000 0.874 117 R HN 0.383 nan 8.270 nan 0.000 0.451 118 A N 0.897 123.682 122.820 -0.059 0.000 2.067 118 A HA -0.024 4.296 4.320 0.000 0.000 0.217 118 A C 1.187 178.963 177.584 0.321 0.000 1.156 118 A CA 0.782 52.908 52.037 0.148 0.000 0.683 118 A CB -0.034 19.034 19.000 0.112 0.000 0.808 118 A HN 0.353 nan 8.150 nan 0.000 0.455 122 Y N 0.194 120.148 120.300 -0.577 0.000 2.728 122 Y HA 0.882 5.433 4.550 0.000 0.000 0.256 122 Y C 0.785 176.503 175.900 -0.304 0.000 1.112 122 Y CA -0.524 57.319 58.100 -0.428 0.000 1.240 122 Y CB 0.083 38.184 38.460 -0.598 0.000 1.337 122 Y HN 0.150 nan 8.280 nan 0.000 0.559 123 G N 0.678 109.080 108.800 -0.664 0.000 3.267 123 G HA2 0.433 4.393 3.960 0.000 0.000 0.200 123 G HA3 0.433 4.393 3.960 0.000 0.000 0.200 123 G C 0.349 175.033 174.900 -0.360 0.000 1.603 123 G CA -0.144 44.620 45.100 -0.560 0.000 0.753 123 G HN 0.101 nan 8.290 nan 0.000 0.755 124 R N -1.491 118.756 120.500 -0.423 0.000 3.471 124 R HA -0.144 4.197 4.340 0.000 0.000 0.317 124 R C 0.062 176.375 176.300 0.022 0.000 0.656 124 R CA 2.022 58.014 56.100 -0.181 0.000 1.624 124 R CB -1.228 29.029 30.300 -0.073 0.000 1.657 124 R HN 0.476 nan 8.270 nan 0.000 0.468 125 K N -0.735 119.559 120.400 -0.177 0.000 2.522 125 K HA 0.550 4.871 4.320 0.000 0.000 0.275 125 K C 0.123 176.299 176.600 -0.707 0.000 1.006 125 K CA -0.288 55.713 56.287 -0.477 0.000 0.890 125 K CB 2.438 34.818 32.500 -0.201 0.000 1.475 125 K HN 0.257 nan 8.250 nan 0.000 0.441 126 G N 0.717 108.651 108.800 -1.444 0.000 2.593 126 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 126 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 126 G C 0.444 175.180 174.900 -0.272 0.000 1.312 126 G CA 0.169 44.897 45.100 -0.620 0.000 0.896 126 G HN 0.549 nan 8.290 nan 0.000 0.574 127 L N 2.003 123.140 121.223 -0.143 0.000 2.030 127 L HA -0.057 4.284 4.340 0.000 0.000 0.222 127 L C 0.561 177.413 176.870 -0.030 0.000 1.082 127 L CA 3.940 58.709 54.840 -0.117 0.000 0.785 127 L CB -1.459 40.516 42.059 -0.139 0.000 0.895 127 L HN 0.503 nan 8.230 nan 0.000 0.439 128 P HA -0.159 nan 4.420 nan 0.000 0.218 128 P C 1.857 179.190 177.300 0.054 0.000 1.148 128 P CA 1.325 64.476 63.100 0.086 0.000 0.822 128 P CB -0.123 31.545 31.700 -0.053 0.000 0.784 129 I N -0.831 119.747 120.570 0.013 0.000 2.439 129 I HA -0.087 4.083 4.170 0.000 0.000 0.251 129 I C 2.160 178.428 176.117 0.251 0.000 1.139 129 I CA 1.015 62.396 61.300 0.135 0.000 1.438 129 I CB -1.929 36.194 38.000 0.204 0.000 1.085 129 I HN -0.095 nan 8.210 nan 0.000 0.427 130 A N 0.877 123.862 122.820 0.275 0.000 1.930 130 A HA -0.104 4.216 4.320 0.000 0.000 0.217 130 A C 2.544 180.342 177.584 0.357 0.000 1.175 130 A CA 1.501 53.790 52.037 0.421 0.000 0.627 130 A CB -0.801 18.448 19.000 0.415 0.000 0.815 130 A HN 0.231 nan 8.150 nan 0.000 0.443 131 V N 0.289 120.344 119.914 0.234 0.000 2.295 131 V HA -0.269 3.852 4.120 0.000 0.000 0.246 131 V C 2.412 178.568 176.094 0.103 0.000 1.049 131 V CA 2.033 64.483 62.300 0.251 0.000 1.024 131 V CB -0.719 31.240 31.823 0.227 0.000 0.648 131 V HN 0.577 nan 8.190 nan 0.000 0.447 132 I N 0.199 120.708 120.570 -0.103 0.000 2.208 132 I HA -0.238 3.932 4.170 0.000 0.000 0.245 132 I C 2.579 178.728 176.117 0.052 0.000 1.097 132 I CA 1.607 62.776 61.300 -0.219 0.000 1.363 132 I CB -0.447 37.405 38.000 -0.247 0.000 1.051 132 I HN 0.277 nan 8.210 nan 0.000 0.413 133 S N 0.486 116.285 115.700 0.165 0.000 2.359 133 S HA -0.154 4.316 4.470 0.000 0.000 0.224 133 S C 2.090 176.736 174.600 0.077 0.000 1.035 133 S CA 1.443 59.743 58.200 0.166 0.000 1.018 133 S CB -0.435 62.905 63.200 0.233 0.000 0.876 133 S HN 0.248 nan 8.310 nan 0.000 0.448 134 V N 1.969 121.940 119.914 0.096 0.000 2.427 134 V HA -0.131 3.989 4.120 0.000 0.000 0.248 134 V C 2.054 178.152 176.094 0.005 0.000 1.051 134 V CA 1.355 63.638 62.300 -0.028 0.000 1.048 134 V CB -0.721 31.054 31.823 -0.080 0.000 0.666 134 V HN 0.434 nan 8.190 nan 0.000 0.456 135 I N 0.501 121.112 120.570 0.069 0.000 2.226 135 I HA -0.253 3.917 4.170 0.000 0.000 0.245 135 I C 2.361 178.527 176.117 0.081 0.000 1.100 135 I CA 2.144 63.485 61.300 0.069 0.000 1.374 135 I CB -0.389 37.630 38.000 0.031 0.000 1.057 135 I HN 0.382 nan 8.210 nan 0.000 0.413 136 D N 0.995 121.458 120.400 0.105 0.000 2.117 136 D HA -0.169 4.471 4.640 0.000 0.000 0.197 136 D C 2.248 178.715 176.300 0.279 0.000 0.987 136 D CA 1.250 55.361 54.000 0.185 0.000 0.829 136 D CB -0.007 40.935 40.800 0.236 0.000 0.961 136 D HN 0.223 nan 8.370 nan 0.000 0.460 137 L N -0.072 121.249 121.223 0.163 0.000 2.093 137 L HA -0.071 4.269 4.340 0.000 0.000 0.208 137 L C 2.562 179.601 176.870 0.281 0.000 1.085 137 L CA 1.008 55.954 54.840 0.177 0.000 0.755 137 L CB -0.479 41.364 42.059 -0.361 0.000 0.904 137 L HN 0.095 nan 8.230 nan 0.000 0.435 138 A N 0.067 122.973 122.820 0.143 0.000 1.930 138 A HA -0.144 4.176 4.320 0.000 0.000 0.217 138 A C 2.255 179.917 177.584 0.130 0.000 1.175 138 A CA 1.235 53.360 52.037 0.147 0.000 0.627 138 A CB -0.572 18.507 19.000 0.132 0.000 0.815 138 A HN 0.337 nan 8.150 nan 0.000 0.443 139 L N -2.589 118.695 121.223 0.103 0.000 2.017 139 L HA -0.222 4.118 4.340 0.000 0.000 0.208 139 L C 2.602 179.437 176.870 -0.059 0.000 1.073 139 L CA 1.465 56.298 54.840 -0.011 0.000 0.745 139 L CB -0.498 41.501 42.059 -0.099 0.000 0.894 139 L HN 0.615 nan 8.230 nan 0.000 0.432 140 W N 0.387 121.718 121.300 0.051 0.000 2.402 140 W HA -0.214 4.447 4.660 0.000 0.000 0.286 140 W C 2.355 178.772 176.519 -0.171 0.000 1.221 140 W CA 1.275 58.597 57.345 -0.038 0.000 1.257 140 W CB -0.263 29.203 29.460 0.011 0.000 1.120 140 W HN 0.234 nan 8.180 nan 0.000 0.551 141 D N 0.062 120.550 120.400 0.147 0.000 2.117 141 D HA -0.199 4.441 4.640 0.000 0.000 0.197 141 D C 2.034 178.290 176.300 -0.073 0.000 0.987 141 D CA 1.274 55.257 54.000 -0.029 0.000 0.829 141 D CB -0.268 40.567 40.800 0.059 0.000 0.961 141 D HN 0.010 nan 8.370 nan 0.000 0.460 142 L N 0.200 121.411 121.223 -0.020 0.000 2.017 142 L HA -0.046 4.294 4.340 0.000 0.000 0.208 142 L C 2.128 179.009 176.870 0.017 0.000 1.073 142 L CA 1.499 56.334 54.840 -0.008 0.000 0.745 142 L CB -0.619 41.455 42.059 0.023 0.000 0.894 142 L HN 0.164 nan 8.230 nan 0.000 0.432 143 L N -0.607 120.624 121.223 0.013 0.000 2.042 143 L HA -0.154 4.186 4.340 0.000 0.000 0.210 143 L C 2.552 179.467 176.870 0.075 0.000 1.076 143 L CA 1.386 56.269 54.840 0.072 0.000 0.749 143 L CB -1.541 40.447 42.059 -0.117 0.000 0.893 143 L HN 0.484 nan 8.230 nan 0.000 0.432 144 G N -0.023 108.780 108.800 0.003 0.000 2.418 144 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 144 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 144 G C 1.703 176.585 174.900 -0.030 0.000 1.158 144 G CA 0.555 45.636 45.100 -0.031 0.000 0.771 144 G HN 0.316 nan 8.290 nan 0.000 0.545 145 K N -0.143 120.231 120.400 -0.043 0.000 2.148 145 K HA 0.056 4.377 4.320 0.000 0.000 0.204 145 K C 2.522 179.097 176.600 -0.041 0.000 1.050 145 K CA 0.710 56.972 56.287 -0.042 0.000 0.942 145 K CB -0.107 32.362 32.500 -0.053 0.000 0.724 145 K HN 0.210 nan 8.250 nan 0.000 0.446 146 V N 1.389 121.278 119.914 -0.042 0.000 2.427 146 V HA -0.177 3.943 4.120 0.000 0.000 0.248 146 V C 1.902 177.944 176.094 -0.087 0.000 1.051 146 V CA 1.562 63.783 62.300 -0.132 0.000 1.048 146 V CB -0.354 31.287 31.823 -0.303 0.000 0.666 146 V HN 0.253 nan 8.190 nan 0.000 0.456 147 R N 0.025 120.537 120.500 0.020 0.000 2.310 147 R HA 0.114 4.454 4.340 0.000 0.000 0.202 147 R C 0.885 177.188 176.300 0.005 0.000 0.933 147 R CA 0.300 56.425 56.100 0.042 0.000 1.054 147 R CB -0.428 29.932 30.300 0.099 0.000 0.985 147 R HN 0.638 nan 8.270 nan 0.000 0.489 148 N N 1.552 120.245 118.700 -0.012 0.000 2.740 148 N HA -0.186 4.554 4.740 0.000 0.000 0.248 148 N C -1.310 174.190 175.510 -0.017 0.000 1.062 148 N CA 0.536 53.578 53.050 -0.014 0.000 0.704 148 N CB -0.325 38.154 38.487 -0.012 0.000 0.968 148 N HN 0.413 nan 8.380 nan 0.000 0.547 149 E N 0.010 120.194 120.200 -0.026 0.000 2.343 149 E HA 0.459 4.809 4.350 0.000 0.000 0.270 149 E C -2.628 173.930 176.600 -0.071 0.000 0.895 149 E CA -1.814 54.554 56.400 -0.055 0.000 0.767 149 E CB 2.286 31.949 29.700 -0.061 0.000 1.248 149 E HN 0.138 nan 8.360 nan 0.000 0.440 150 P HA 0.018 nan 4.420 nan 0.000 0.277 150 P C 0.910 178.158 177.300 -0.086 0.000 1.240 150 P CA -0.206 62.882 63.100 -0.019 0.000 0.798 150 P CB 1.133 32.895 31.700 0.103 0.000 0.979 151 V N 2.237 122.083 119.914 -0.112 0.000 2.324 151 V HA -0.302 3.818 4.120 0.000 0.000 0.250 151 V C 2.434 178.556 176.094 0.046 0.000 1.060 151 V CA 2.585 64.778 62.300 -0.178 0.000 1.042 151 V CB -1.938 29.443 31.823 -0.736 0.000 0.650 151 V HN 0.654 nan 8.190 nan 0.000 0.450 152 Y N 0.828 121.296 120.300 0.279 0.000 2.315 152 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 152 Y C 2.326 178.248 175.900 0.036 0.000 1.154 152 Y CA 1.170 59.339 58.100 0.114 0.000 1.229 152 Y CB -0.576 37.915 38.460 0.052 0.000 0.980 152 Y HN 0.014 nan 8.280 nan 0.000 0.540 153 R N 0.911 121.087 120.500 -0.541 0.000 2.276 153 R HA 0.137 4.477 4.340 0.000 0.000 0.203 153 R C 1.544 177.767 176.300 -0.128 0.000 1.017 153 R CA 0.656 56.526 56.100 -0.384 0.000 1.010 153 R CB -0.362 29.660 30.300 -0.463 0.000 0.900 153 R HN 0.519 nan 8.270 nan 0.000 0.469 154 L N 0.526 121.716 121.223 -0.055 0.000 2.590 154 L HA 0.250 4.590 4.340 0.000 0.000 0.227 154 L C 1.452 178.369 176.870 0.078 0.000 1.099 154 L CA 0.289 55.163 54.840 0.057 0.000 0.872 154 L CB 0.143 42.312 42.059 0.183 0.000 1.088 154 L HN 0.027 nan 8.230 nan 0.000 0.479 155 I N -3.881 116.689 120.570 -0.002 0.000 3.569 155 I HA 0.593 4.763 4.170 0.000 0.000 0.334 155 I C 0.780 176.877 176.117 -0.034 0.000 1.570 155 I CA 0.073 61.349 61.300 -0.039 0.000 1.082 155 I CB 0.449 38.349 38.000 -0.166 0.000 1.323 155 I HN 0.079 nan 8.210 nan 0.000 0.489 156 G N 0.303 109.096 108.800 -0.013 0.000 2.367 156 G HA2 0.142 4.102 3.960 0.000 0.000 0.181 156 G HA3 0.142 4.102 3.960 0.000 0.000 0.181 156 G C 0.722 175.624 174.900 0.002 0.000 1.000 156 G CA -0.250 44.837 45.100 -0.021 0.000 0.693 156 G HN 1.447 nan 8.290 nan 0.000 0.480 157 G N -0.134 108.691 108.800 0.042 0.000 2.584 157 G HA2 0.362 4.322 3.960 0.000 0.000 0.229 157 G HA3 0.362 4.322 3.960 0.000 0.000 0.229 157 G C 0.289 175.307 174.900 0.197 0.000 1.320 157 G CA 1.086 46.250 45.100 0.106 0.000 0.891 157 G HN 2.123 nan 8.290 nan 0.000 0.573 158 A N -0.389 122.534 122.820 0.172 0.000 2.249 158 A HA 0.754 5.074 4.320 0.000 0.000 0.314 158 A C 1.220 178.799 177.584 -0.008 0.000 1.290 158 A CA 1.008 53.085 52.037 0.066 0.000 0.893 158 A CB 0.758 19.793 19.000 0.057 0.000 1.165 158 A HN 2.169 nan 8.150 nan 0.000 0.530 159 T N -0.677 113.844 114.554 -0.056 0.000 3.081 159 T HA 0.216 4.566 4.350 0.000 0.000 0.250 159 T C 0.418 175.076 174.700 -0.070 0.000 1.100 159 T CA 0.538 62.598 62.100 -0.067 0.000 1.038 159 T CB -0.562 68.249 68.868 -0.096 0.000 0.962 159 T HN 0.769 nan 8.240 nan 0.000 0.516 160 K N -0.423 119.930 120.400 -0.079 0.000 2.568 160 K HA 0.468 4.789 4.320 0.000 0.000 0.273 160 K C -0.624 175.924 176.600 -0.086 0.000 0.951 160 K CA -0.902 55.340 56.287 -0.076 0.000 0.854 160 K CB 1.575 34.029 32.500 -0.078 0.000 1.424 160 K HN -0.319 nan 8.250 nan 0.000 0.427 161 E N 0.829 120.987 120.200 -0.070 0.000 2.447 161 E HA 0.031 4.381 4.350 0.000 0.000 0.195 161 E C -0.144 176.417 176.600 -0.065 0.000 1.028 161 E CA 0.440 56.799 56.400 -0.069 0.000 0.876 161 E CB 0.498 30.171 29.700 -0.045 0.000 0.885 161 E HN 0.486 nan 8.360 nan 0.000 0.500 162 R N 0.604 121.071 120.500 -0.055 0.000 2.621 162 R HA 0.425 4.765 4.340 0.000 0.000 0.292 162 R C -1.384 174.923 176.300 0.012 0.000 0.969 162 R CA -0.457 55.632 56.100 -0.017 0.000 0.887 162 R CB 1.183 31.442 30.300 -0.068 0.000 1.180 162 R HN -0.033 nan 8.270 nan 0.000 0.450 163 L N 4.421 125.699 121.223 0.092 0.000 2.298 163 L HA 0.437 4.778 4.340 0.000 0.000 0.284 163 L C -1.080 175.975 176.870 0.309 0.000 1.013 163 L CA -0.706 54.202 54.840 0.113 0.000 0.824 163 L CB 1.585 43.669 42.059 0.042 0.000 1.221 163 L HN 0.759 nan 8.230 nan 0.000 0.418 164 D N 4.797 125.371 120.400 0.290 0.000 2.210 164 D HA 0.358 4.999 4.640 0.000 0.000 0.249 164 D C -0.767 175.934 176.300 0.668 0.000 1.062 164 D CA 0.210 54.499 54.000 0.483 0.000 0.891 164 D CB 1.693 42.681 40.800 0.313 0.000 1.186 164 D HN 0.212 nan 8.370 nan 0.000 0.432 165 F N 1.071 121.291 119.950 0.450 0.000 2.507 165 F HA 0.351 4.879 4.527 0.000 0.000 0.327 165 F C 0.137 176.156 175.800 0.365 0.000 1.068 165 F CA -1.342 56.931 58.000 0.454 0.000 0.965 165 F CB 1.304 40.541 39.000 0.396 0.000 1.192 165 F HN 0.259 nan 8.300 nan 0.000 0.476 166 Y N 0.121 120.518 120.300 0.162 0.000 2.509 166 Y HA 0.672 5.222 4.550 0.000 0.000 0.341 166 Y C -0.877 174.897 175.900 -0.209 0.000 1.038 166 Y CA -2.132 55.670 58.100 -0.496 0.000 1.089 166 Y CB 0.949 38.696 38.460 -1.188 0.000 1.241 166 Y HN 0.654 nan 8.280 nan 0.000 0.468 167 C N 2.907 121.991 119.300 -0.360 0.000 2.322 167 C HA 0.679 5.139 4.460 0.000 0.000 0.324 167 C C -0.280 174.530 174.990 -0.301 0.000 1.284 167 C CA -0.056 58.592 59.018 -0.617 0.000 1.606 167 C CB -0.039 26.973 27.740 -1.214 0.000 2.251 167 C HN 0.965 nan 8.230 nan 0.000 0.502 168 T N 4.813 119.232 114.554 -0.225 0.000 2.733 168 T HA 0.728 5.079 4.350 0.000 0.000 0.294 168 T C 0.309 174.899 174.700 -0.184 0.000 0.956 168 T CA 0.181 62.222 62.100 -0.099 0.000 0.987 168 T CB 0.951 69.843 68.868 0.040 0.000 0.920 168 T HN 1.283 nan 8.240 nan 0.000 0.470 169 G N 3.746 112.289 108.800 -0.428 0.000 2.322 169 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 169 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 169 G C -2.617 171.791 174.900 -0.820 0.000 1.369 169 G CA -0.912 43.605 45.100 -0.971 0.000 0.821 169 G HN 0.256 nan 8.290 nan 0.000 0.536 170 P HA 0.123 nan 4.420 nan 0.000 0.237 170 P C -0.153 176.992 177.300 -0.258 0.000 1.178 170 P CA 0.880 63.727 63.100 -0.422 0.000 0.766 170 P CB 0.535 32.039 31.700 -0.326 0.000 0.876 171 E N 0.874 120.883 120.200 -0.318 0.000 2.683 171 E HA 0.188 4.538 4.350 0.000 0.000 0.224 171 E C -1.861 174.606 176.600 -0.223 0.000 1.046 171 E CA -1.865 54.413 56.400 -0.203 0.000 0.811 171 E CB 1.315 30.919 29.700 -0.160 0.000 1.296 171 E HN 0.286 nan 8.360 nan 0.000 0.421 172 P HA -0.165 nan 4.420 nan 0.000 0.222 172 P C 1.287 178.465 177.300 -0.203 0.000 1.147 172 P CA 1.205 64.195 63.100 -0.183 0.000 0.790 172 P CB 0.057 31.639 31.700 -0.196 0.000 0.780 173 T N -2.422 112.016 114.554 -0.193 0.000 2.867 173 T HA 0.032 4.382 4.350 0.000 0.000 0.268 173 T C 2.080 176.656 174.700 -0.206 0.000 1.057 173 T CA 1.090 63.050 62.100 -0.234 0.000 1.136 173 T CB -0.918 67.859 68.868 -0.153 0.000 0.874 173 T HN 0.025 nan 8.240 nan 0.000 0.466 174 A N 1.737 124.468 122.820 -0.150 0.000 1.929 174 A HA 0.467 4.787 4.320 0.000 0.000 0.216 174 A C 2.808 180.357 177.584 -0.057 0.000 1.176 174 A CA 1.489 53.465 52.037 -0.101 0.000 0.628 174 A CB -1.319 17.623 19.000 -0.095 0.000 0.816 174 A HN 0.693 nan 8.150 nan 0.000 0.444 175 A N 0.128 122.902 122.820 -0.076 0.000 1.877 175 A HA -0.198 4.123 4.320 0.000 0.000 0.216 175 A C 2.150 179.835 177.584 0.167 0.000 1.186 175 A CA 2.068 54.142 52.037 0.061 0.000 0.620 175 A CB -0.508 18.480 19.000 -0.020 0.000 0.822 175 A HN 0.545 nan 8.150 nan 0.000 0.443 176 K N -0.170 120.107 120.400 -0.205 0.000 2.026 176 K HA -0.003 4.317 4.320 0.000 0.000 0.208 176 K C 1.251 177.743 176.600 -0.181 0.000 1.048 176 K CA 0.876 56.872 56.287 -0.485 0.000 0.929 176 K CB -0.426 31.315 32.500 -1.266 0.000 0.713 176 K HN 0.484 nan 8.250 nan 0.000 0.439 180 F N 2.070 122.084 119.950 0.106 0.000 2.518 180 F HA 0.271 4.798 4.527 0.000 0.000 0.359 180 F C 1.963 177.896 175.800 0.221 0.000 1.118 180 F CA -0.428 57.648 58.000 0.126 0.000 1.287 180 F CB 0.586 39.607 39.000 0.036 0.000 1.132 180 F HN 0.357 nan 8.300 nan 0.000 0.587 181 W N 1.724 123.188 121.300 0.273 0.000 2.595 181 W HA 0.362 5.022 4.660 0.000 0.000 0.257 181 W C -0.039 176.312 176.519 -0.280 0.000 1.267 181 W CA 0.676 58.064 57.345 0.071 0.000 1.300 181 W CB -0.611 28.832 29.460 -0.029 0.000 1.120 181 W HN 0.491 nan 8.180 nan 0.000 0.618 182 G N -0.096 108.176 108.800 -0.881 0.000 2.660 182 G HA2 0.478 4.439 3.960 0.000 0.000 0.290 182 G HA3 0.478 4.439 3.960 0.000 0.000 0.290 182 G C -1.508 172.943 174.900 -0.747 0.000 1.432 182 G CA -0.296 43.987 45.100 -1.361 0.000 0.807 182 G HN 0.218 nan 8.290 nan 0.000 0.485 183 G N -0.310 108.111 108.800 -0.631 0.000 2.643 183 G HA2 0.578 4.539 3.960 0.000 0.000 0.305 183 G HA3 0.578 4.539 3.960 0.000 0.000 0.305 183 G C -1.100 173.545 174.900 -0.425 0.000 1.387 183 G CA -0.597 44.322 45.100 -0.300 0.000 0.982 183 G HN 0.558 nan 8.290 nan 0.000 0.501 184 K N 1.535 121.743 120.400 -0.318 0.000 2.274 184 K HA 0.621 4.941 4.320 0.000 0.000 0.262 184 K C -0.081 176.379 176.600 -0.233 0.000 0.961 184 K CA -0.659 55.439 56.287 -0.315 0.000 0.833 184 K CB 1.688 34.098 32.500 -0.150 0.000 1.102 184 K HN 0.475 nan 8.250 nan 0.000 0.436 185 V N 1.499 121.272 119.914 -0.235 0.000 2.769 185 V HA 0.707 4.827 4.120 0.000 0.000 0.312 185 V C -2.579 173.548 176.094 0.056 0.000 1.058 185 V CA -2.459 59.753 62.300 -0.146 0.000 0.952 185 V CB 1.305 32.980 31.823 -0.247 0.000 1.019 185 V HN 0.735 nan 8.190 nan 0.000 0.445 186 P HA 0.319 nan 4.420 nan 0.000 0.292 186 P C -0.667 176.680 177.300 0.078 0.000 1.287 186 P CA -0.462 62.739 63.100 0.168 0.000 0.800 186 P CB 1.745 33.587 31.700 0.236 0.000 0.945 187 L N 7.368 128.645 121.223 0.090 0.000 2.462 187 L HA 0.131 4.471 4.340 0.000 0.000 0.272 187 L C -1.319 175.418 176.870 -0.221 0.000 1.166 187 L CA -1.314 53.528 54.840 0.003 0.000 0.880 187 L CB 0.091 42.260 42.059 0.183 0.000 1.142 187 L HN 0.298 nan 8.230 nan 0.000 0.473 188 P HA -0.048 nan 4.420 nan 0.000 0.219 188 P C -0.312 176.431 177.300 -0.928 0.000 1.154 188 P CA 0.980 63.546 63.100 -0.890 0.000 0.826 188 P CB 0.217 31.066 31.700 -1.418 0.000 0.795 189 F N 0.654 120.584 119.950 -0.032 0.000 2.522 189 F HA 0.341 4.869 4.527 0.000 0.000 0.324 189 F C 1.189 176.970 175.800 -0.032 0.000 1.077 189 F CA -1.241 56.753 58.000 -0.009 0.000 0.944 189 F CB 0.584 39.595 39.000 0.018 0.000 1.175 189 F HN 0.042 nan 8.300 nan 0.000 0.468 190 C N 1.285 120.626 119.300 0.068 0.000 2.325 190 C HA 0.539 5.000 4.460 0.000 0.000 0.370 190 C C -1.498 173.266 174.990 -0.377 0.000 1.217 190 C CA -1.844 57.079 59.018 -0.159 0.000 2.254 190 C CB 1.687 29.333 27.740 -0.157 0.000 2.282 190 C HN 0.683 nan 8.230 nan 0.000 0.564 191 P HA -0.107 nan 4.420 nan 0.000 0.216 191 P C 0.695 177.783 177.300 -0.352 0.000 1.150 191 P CA 1.837 64.413 63.100 -0.874 0.000 0.843 191 P CB -0.052 31.228 31.700 -0.701 0.000 0.787 192 D N -1.328 118.916 120.400 -0.260 0.000 2.351 192 D HA -0.115 4.525 4.640 0.000 0.000 0.216 192 D C 0.963 177.208 176.300 -0.092 0.000 0.968 192 D CA 0.945 54.847 54.000 -0.162 0.000 0.899 192 D CB -0.672 40.014 40.800 -0.191 0.000 0.907 192 D HN 0.172 nan 8.370 nan 0.000 0.514 193 D N -0.279 120.074 120.400 -0.077 0.000 2.349 193 D HA 0.190 4.831 4.640 0.000 0.000 0.224 193 D C 1.381 177.676 176.300 -0.008 0.000 1.029 193 D CA 0.552 54.534 54.000 -0.031 0.000 0.879 193 D CB -0.079 40.718 40.800 -0.005 0.000 0.906 193 D HN 0.182 nan 8.370 nan 0.000 0.528 194 G N 0.624 109.423 108.800 -0.001 0.000 2.598 194 G HA2 -0.390 3.570 3.960 0.000 0.000 0.269 194 G HA3 -0.390 3.570 3.960 0.000 0.000 0.269 194 G C 0.696 175.629 174.900 0.055 0.000 1.289 194 G CA 0.412 45.537 45.100 0.042 0.000 0.926 194 G HN 0.382 nan 8.290 nan 0.000 0.567 195 H N 0.075 119.191 119.070 0.078 0.000 2.421 195 H HA 0.061 4.617 4.556 0.000 0.000 0.298 195 H C 2.372 177.721 175.328 0.036 0.000 1.087 195 H CA 1.847 57.932 56.048 0.062 0.000 1.330 195 H CB 0.034 29.815 29.762 0.032 0.000 1.388 195 H HN 0.656 nan 8.280 nan 0.000 0.526 196 E N 0.274 120.543 120.200 0.114 0.000 2.072 196 E HA -0.127 4.224 4.350 0.000 0.000 0.191 196 E C 2.530 179.099 176.600 -0.052 0.000 0.985 196 E CA 0.981 57.391 56.400 0.017 0.000 0.801 196 E CB -0.264 29.420 29.700 -0.028 0.000 0.750 196 E HN 0.527 nan 8.360 nan 0.000 0.452 197 G N 1.447 110.213 108.800 -0.057 0.000 2.422 197 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 197 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 197 G C 1.556 176.533 174.900 0.128 0.000 1.146 197 G CA 0.637 45.678 45.100 -0.099 0.000 0.769 197 G HN 0.325 nan 8.290 nan 0.000 0.547 198 L N -0.130 121.202 121.223 0.181 0.000 2.056 198 L HA 0.042 4.382 4.340 0.000 0.000 0.207 198 L C 3.102 180.050 176.870 0.131 0.000 1.078 198 L CA 1.017 55.964 54.840 0.178 0.000 0.749 198 L CB -0.142 41.923 42.059 0.010 0.000 0.901 198 L HN 0.121 nan 8.230 nan 0.000 0.433 199 R N -0.207 120.350 120.500 0.095 0.000 2.092 199 R HA -0.163 4.177 4.340 0.000 0.000 0.231 199 R C 2.241 178.609 176.300 0.113 0.000 1.119 199 R CA 1.512 57.665 56.100 0.088 0.000 0.970 199 R CB -0.186 30.151 30.300 0.062 0.000 0.864 199 R HN 0.385 nan 8.270 nan 0.000 0.440 200 K N 0.143 120.597 120.400 0.090 0.000 2.097 200 K HA -0.055 4.265 4.320 0.000 0.000 0.205 200 K C 1.802 178.617 176.600 0.358 0.000 1.050 200 K CA 0.987 57.361 56.287 0.145 0.000 0.938 200 K CB -0.040 32.383 32.500 -0.130 0.000 0.718 200 K HN 0.104 nan 8.250 nan 0.000 0.442 201 N N 0.616 119.554 118.700 0.396 0.000 2.142 201 N HA -0.122 4.619 4.740 0.000 0.000 0.186 201 N C 1.850 177.588 175.510 0.381 0.000 1.023 201 N CA 1.009 54.316 53.050 0.429 0.000 0.852 201 N CB -0.294 38.436 38.487 0.405 0.000 0.998 201 N HN -0.064 nan 8.380 nan 0.000 0.424 202 V N 1.961 122.040 119.914 0.274 0.000 2.295 202 V HA -0.168 3.952 4.120 0.000 0.000 0.246 202 V C 2.332 178.544 176.094 0.197 0.000 1.049 202 V CA 1.470 63.902 62.300 0.220 0.000 1.024 202 V CB -0.370 31.542 31.823 0.148 0.000 0.648 202 V HN 0.241 nan 8.190 nan 0.000 0.447 203 E N -0.425 119.890 120.200 0.191 0.000 2.077 203 E HA -0.224 4.126 4.350 0.000 0.000 0.193 203 E C 2.012 178.707 176.600 0.158 0.000 0.989 203 E CA 1.482 57.970 56.400 0.147 0.000 0.800 203 E CB -0.397 29.385 29.700 0.136 0.000 0.746 203 E HN 0.635 nan 8.360 nan 0.000 0.452 204 F N 1.428 121.435 119.950 0.096 0.000 2.069 204 F HA -0.213 4.314 4.527 0.000 0.000 0.298 204 F C 2.168 177.991 175.800 0.037 0.000 1.113 204 F CA 1.428 59.461 58.000 0.056 0.000 1.214 204 F CB -0.353 38.727 39.000 0.133 0.000 0.978 204 F HN -0.065 nan 8.300 nan 0.000 0.474 205 L N -0.131 121.178 121.223 0.144 0.000 2.093 205 L HA -0.146 4.195 4.340 0.000 0.000 0.208 205 L C 2.710 179.561 176.870 -0.032 0.000 1.085 205 L CA 1.379 56.235 54.840 0.028 0.000 0.755 205 L CB -0.725 41.423 42.059 0.149 0.000 0.904 205 L HN 0.121 nan 8.230 nan 0.000 0.435 206 R N 0.839 121.342 120.500 0.005 0.000 2.081 206 R HA -0.178 4.162 4.340 0.000 0.000 0.235 206 R C 2.281 178.541 176.300 -0.068 0.000 1.131 206 R CA 1.462 57.555 56.100 -0.010 0.000 0.960 206 R CB 0.006 30.318 30.300 0.019 0.000 0.856 206 R HN 0.271 nan 8.270 nan 0.000 0.436 207 K N -1.029 119.289 120.400 -0.137 0.000 2.063 207 K HA -0.191 4.130 4.320 0.000 0.000 0.208 207 K C 2.004 178.458 176.600 -0.244 0.000 1.048 207 K CA 1.953 58.116 56.287 -0.206 0.000 0.928 207 K CB -0.242 32.086 32.500 -0.287 0.000 0.713 207 K HN 0.456 nan 8.250 nan 0.000 0.442 208 H N -0.441 118.476 119.070 -0.256 0.000 2.357 208 H HA -0.072 4.484 4.556 0.000 0.000 0.301 208 H C 2.224 177.457 175.328 -0.158 0.000 1.082 208 H CA 1.247 57.141 56.048 -0.256 0.000 1.342 208 H CB 0.166 29.704 29.762 -0.373 0.000 1.389 208 H HN -0.023 nan 8.280 nan 0.000 0.511 209 R N 1.374 121.869 120.500 -0.009 0.000 2.081 209 R HA -0.119 4.221 4.340 0.000 0.000 0.235 209 R C 1.756 178.046 176.300 -0.017 0.000 1.131 209 R CA 1.520 57.611 56.100 -0.016 0.000 0.960 209 R CB -0.236 30.051 30.300 -0.021 0.000 0.856 209 R HN 0.323 nan 8.270 nan 0.000 0.436 210 E N 0.054 120.234 120.200 -0.033 0.000 2.150 210 E HA -0.093 4.257 4.350 0.000 0.000 0.193 210 E C 1.837 178.412 176.600 -0.041 0.000 0.985 210 E CA 1.316 57.695 56.400 -0.035 0.000 0.814 210 E CB -0.260 29.414 29.700 -0.043 0.000 0.752 210 E HN 0.480 nan 8.360 nan 0.000 0.466 211 A N 1.180 123.969 122.820 -0.051 0.000 1.897 211 A HA -0.108 4.212 4.320 0.000 0.000 0.215 211 A C 2.403 179.948 177.584 -0.065 0.000 1.181 211 A CA 1.626 53.628 52.037 -0.058 0.000 0.620 211 A CB -0.423 18.542 19.000 -0.058 0.000 0.821 211 A HN 0.199 nan 8.150 nan 0.000 0.443 212 V N -3.731 116.153 119.914 -0.050 0.000 3.608 212 V HA 0.529 4.649 4.120 0.000 0.000 0.269 212 V C 1.049 177.128 176.094 -0.026 0.000 1.245 212 V CA 0.339 62.592 62.300 -0.079 0.000 1.138 212 V CB -1.303 30.504 31.823 -0.027 0.000 0.841 212 V HN 1.707 nan 8.190 nan 0.000 0.451 213 G N 1.115 109.911 108.800 -0.008 0.000 2.707 213 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 213 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 213 G C -1.398 173.519 174.900 0.029 0.000 1.315 213 G CA -0.149 44.955 45.100 0.006 0.000 0.832 213 G HN 0.290 nan 8.290 nan 0.000 0.573 214 P HA 0.046 nan 4.420 nan 0.000 0.223 214 P C 0.574 177.891 177.300 0.029 0.000 1.151 214 P CA 1.641 64.753 63.100 0.020 0.000 0.787 214 P CB 0.197 31.904 31.700 0.012 0.000 0.788 215 D N -1.035 119.397 120.400 0.053 0.000 2.324 215 D HA 0.014 4.655 4.640 0.000 0.000 0.212 215 D C 0.549 176.903 176.300 0.091 0.000 0.984 215 D CA -0.033 54.002 54.000 0.059 0.000 0.885 215 D CB -0.627 40.210 40.800 0.061 0.000 0.996 215 D HN 0.111 nan 8.370 nan 0.000 0.505 216 F N 2.925 122.853 119.950 -0.036 0.000 2.571 216 F HA 0.171 4.698 4.527 0.000 0.000 0.384 216 F C -2.052 173.697 175.800 -0.085 0.000 1.058 216 F CA -2.135 55.837 58.000 -0.046 0.000 1.200 216 F CB 0.483 39.444 39.000 -0.065 0.000 1.077 216 F HN -0.264 nan 8.300 nan 0.000 0.558 217 P HA 0.089 nan 4.420 nan 0.000 0.267 217 P C -0.485 176.421 177.300 -0.657 0.000 1.205 217 P CA 0.275 63.070 63.100 -0.508 0.000 0.765 217 P CB 0.524 31.999 31.700 -0.376 0.000 0.828 221 D N 2.746 123.221 120.400 0.125 0.000 2.232 221 D HA 0.352 4.993 4.640 0.000 0.000 0.242 221 D C 0.280 176.769 176.300 0.314 0.000 1.093 221 D CA -0.176 53.989 54.000 0.275 0.000 0.845 221 D CB 2.014 42.990 40.800 0.294 0.000 1.124 221 D HN 0.699 nan 8.370 nan 0.000 0.467 222 C N 3.945 123.470 119.300 0.375 0.000 3.104 222 C HA 0.137 4.597 4.460 0.000 0.000 0.284 222 C C 0.431 175.633 174.990 0.353 0.000 1.326 222 C CA -0.642 58.588 59.018 0.352 0.000 1.725 222 C CB -2.056 25.912 27.740 0.381 0.000 2.156 222 C HN 0.784 nan 8.230 nan 0.000 0.638 226 L N 1.930 123.138 121.223 -0.025 0.000 2.805 226 L HA 0.735 5.075 4.340 0.000 0.000 0.242 226 L C 0.122 176.954 176.870 -0.063 0.000 1.180 226 L CA -1.027 53.789 54.840 -0.039 0.000 1.001 226 L CB 0.260 42.388 42.059 0.115 0.000 1.864 226 L HN 0.508 nan 8.230 nan 0.000 0.551 227 N N -3.054 115.628 118.700 -0.030 0.000 2.853 227 N HA 0.312 5.052 4.740 0.000 0.000 0.258 227 N C -0.034 175.439 175.510 -0.060 0.000 1.444 227 N CA -0.893 52.117 53.050 -0.065 0.000 0.837 227 N CB 1.198 39.646 38.487 -0.064 0.000 1.489 227 N HN 0.115 nan 8.380 nan 0.000 0.529 228 V N 0.226 120.072 119.914 -0.113 0.000 2.255 228 V HA -0.243 3.877 4.120 0.000 0.000 0.247 228 V C 2.082 178.128 176.094 -0.080 0.000 1.051 228 V CA 2.482 64.698 62.300 -0.139 0.000 1.018 228 V CB -1.058 30.673 31.823 -0.155 0.000 0.641 228 V HN 0.786 nan 8.190 nan 0.000 0.445 229 S N -1.342 114.333 115.700 -0.043 0.000 2.359 229 S HA -0.271 4.200 4.470 0.000 0.000 0.224 229 S C 1.868 176.464 174.600 -0.006 0.000 1.035 229 S CA 2.190 60.376 58.200 -0.024 0.000 1.018 229 S CB -0.530 62.666 63.200 -0.006 0.000 0.876 229 S HN 0.658 nan 8.310 nan 0.000 0.448 230 Y N 2.337 122.585 120.300 -0.087 0.000 2.181 230 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 230 Y C 2.681 178.531 175.900 -0.083 0.000 1.146 230 Y CA 1.832 59.881 58.100 -0.084 0.000 1.164 230 Y CB -0.846 37.567 38.460 -0.078 0.000 0.982 230 Y HN 0.187 nan 8.280 nan 0.000 0.515 231 T N 1.032 115.609 114.554 0.039 0.000 2.684 231 T HA -0.215 4.135 4.350 0.000 0.000 0.267 231 T C 1.981 176.586 174.700 -0.159 0.000 1.036 231 T CA 2.001 64.060 62.100 -0.068 0.000 1.148 231 T CB -0.469 68.366 68.868 -0.055 0.000 0.863 231 T HN 0.337 nan 8.240 nan 0.000 0.436 232 I N 0.703 121.228 120.570 -0.075 0.000 2.226 232 I HA -0.176 3.994 4.170 0.000 0.000 0.245 232 I C 2.756 178.901 176.117 0.046 0.000 1.100 232 I CA 1.445 62.779 61.300 0.056 0.000 1.374 232 I CB -0.328 37.660 38.000 -0.020 0.000 1.057 232 I HN 0.342 nan 8.210 nan 0.000 0.413 233 E N 0.850 120.981 120.200 -0.114 0.000 2.072 233 E HA -0.248 4.103 4.350 0.000 0.000 0.191 233 E C 2.207 178.672 176.600 -0.226 0.000 0.985 233 E CA 0.957 57.267 56.400 -0.150 0.000 0.801 233 E CB 0.044 29.616 29.700 -0.213 0.000 0.750 233 E HN 0.281 nan 8.360 nan 0.000 0.452 234 L N 0.502 121.487 121.223 -0.397 0.000 2.017 234 L HA -0.155 4.185 4.340 0.000 0.000 0.208 234 L C 2.235 178.899 176.870 -0.343 0.000 1.073 234 L CA 1.443 56.059 54.840 -0.373 0.000 0.745 234 L CB -0.560 41.244 42.059 -0.426 0.000 0.894 234 L HN 0.018 nan 8.230 nan 0.000 0.432 235 V N 0.109 119.682 119.914 -0.568 0.000 2.332 235 V HA -0.331 3.789 4.120 0.000 0.000 0.248 235 V C 2.679 178.551 176.094 -0.370 0.000 1.055 235 V CA 2.197 64.054 62.300 -0.738 0.000 1.038 235 V CB -0.793 30.412 31.823 -1.031 0.000 0.651 235 V HN 0.566 nan 8.190 nan 0.000 0.450 236 K N 0.418 120.695 120.400 -0.205 0.000 2.057 236 K HA -0.170 4.150 4.320 0.000 0.000 0.207 236 K C 2.079 178.690 176.600 0.018 0.000 1.049 236 K CA 1.597 57.906 56.287 0.035 0.000 0.931 236 K CB -0.320 32.277 32.500 0.160 0.000 0.714 236 K HN 0.437 nan 8.250 nan 0.000 0.440 237 A N 0.055 122.868 122.820 -0.012 0.000 2.121 237 A HA -0.092 4.229 4.320 0.000 0.000 0.218 237 A C 1.751 179.374 177.584 0.066 0.000 1.154 237 A CA 1.212 53.263 52.037 0.023 0.000 0.679 237 A CB -0.335 18.667 19.000 0.003 0.000 0.795 237 A HN 0.518 nan 8.150 nan 0.000 0.458 238 C N -0.515 118.842 119.300 0.094 0.000 2.884 238 C HA 0.369 4.829 4.460 0.000 0.000 0.287 238 C C 2.099 177.180 174.990 0.152 0.000 1.310 238 C CA -0.561 58.562 59.018 0.175 0.000 1.725 238 C CB -1.580 26.384 27.740 0.374 0.000 2.060 238 C HN 0.616 nan 8.230 nan 0.000 0.618 239 L N 1.033 122.315 121.223 0.098 0.000 2.051 239 L HA -0.218 4.123 4.340 0.000 0.000 0.214 239 L C 1.959 178.876 176.870 0.078 0.000 1.076 239 L CA 1.598 56.490 54.840 0.087 0.000 0.758 239 L CB -0.451 41.653 42.059 0.075 0.000 0.890 239 L HN 0.323 nan 8.230 nan 0.000 0.433 240 D N -0.236 120.204 120.400 0.066 0.000 2.378 240 D HA -0.059 4.582 4.640 0.000 0.000 0.222 240 D C 2.101 178.426 176.300 0.042 0.000 0.980 240 D CA 0.755 54.785 54.000 0.049 0.000 0.907 240 D CB 0.050 40.875 40.800 0.043 0.000 0.899 240 D HN 0.347 nan 8.370 nan 0.000 0.527 241 L N -0.235 121.019 121.223 0.053 0.000 2.558 241 L HA 0.090 4.431 4.340 0.000 0.000 0.225 241 L C -0.018 176.852 176.870 -0.000 0.000 1.128 241 L CA 0.029 54.885 54.840 0.028 0.000 0.868 241 L CB -0.582 41.500 42.059 0.039 0.000 1.006 241 L HN -0.003 nan 8.230 nan 0.000 0.454 242 N N 1.047 119.758 118.700 0.018 0.000 2.714 242 N HA -0.172 4.568 4.740 0.000 0.000 0.253 242 N C -0.222 175.251 175.510 -0.063 0.000 1.024 242 N CA -0.260 52.788 53.050 -0.004 0.000 0.726 242 N CB -0.731 37.750 38.487 -0.010 0.000 0.908 242 N HN 0.139 nan 8.380 nan 0.000 0.542 243 I N 1.079 121.601 120.570 -0.081 0.000 2.648 243 I HA -0.074 4.096 4.170 0.000 0.000 0.284 243 I C 1.927 177.905 176.117 -0.233 0.000 1.153 243 I CA 0.642 61.784 61.300 -0.264 0.000 1.426 243 I CB 0.473 38.178 38.000 -0.493 0.000 1.381 243 I HN 0.378 nan 8.210 nan 0.000 0.571 244 N N 5.099 123.607 118.700 -0.320 0.000 2.080 244 N HA -0.114 4.626 4.740 0.000 0.000 0.189 244 N C -0.334 175.152 175.510 -0.041 0.000 1.036 244 N CA 1.096 54.026 53.050 -0.201 0.000 0.846 244 N CB 0.331 38.616 38.487 -0.338 0.000 1.015 244 N HN 0.693 nan 8.380 nan 0.000 0.423 245 W N -0.998 120.119 121.300 -0.305 0.000 3.153 245 W HA 0.473 5.133 4.660 0.000 0.000 0.316 245 W C -2.503 173.794 176.519 -0.369 0.000 1.255 245 W CA -1.454 55.737 57.345 -0.257 0.000 1.192 245 W CB -0.381 29.005 29.460 -0.122 0.000 1.400 245 W HN -0.166 nan 8.180 nan 0.000 0.568 246 W N 2.983 124.397 121.300 0.189 0.000 2.376 246 W HA 0.541 5.201 4.660 0.000 0.000 0.312 246 W C -0.099 176.703 176.519 0.471 0.000 1.060 246 W CA -0.608 56.886 57.345 0.247 0.000 1.221 246 W CB 1.768 31.324 29.460 0.160 0.000 1.281 246 W HN 0.467 nan 8.180 nan 0.000 0.456 247 E N 2.033 122.620 120.200 0.644 0.000 2.191 247 E HA 0.118 4.468 4.350 0.000 0.000 0.278 247 E C 0.087 176.979 176.600 0.485 0.000 0.972 247 E CA -0.475 56.255 56.400 0.549 0.000 0.804 247 E CB 0.893 30.940 29.700 0.578 0.000 1.110 247 E HN 0.579 nan 8.360 nan 0.000 0.394 248 E N 2.802 123.261 120.200 0.430 0.000 2.199 248 E HA -0.308 4.043 4.350 0.000 0.000 0.208 248 E C 0.096 176.931 176.600 0.391 0.000 1.310 248 E CA 0.124 56.762 56.400 0.397 0.000 0.709 248 E CB -1.227 28.671 29.700 0.330 0.000 1.127 248 E HN 0.684 nan 8.360 nan 0.000 0.354 249 C N -0.087 119.503 119.300 0.484 0.000 2.435 249 C HA 0.002 4.462 4.460 0.000 0.000 0.279 249 C C 1.351 176.432 174.990 0.152 0.000 1.321 249 C CA 0.261 59.485 59.018 0.344 0.000 1.752 249 C CB -0.491 27.467 27.740 0.364 0.000 1.959 249 C HN 0.370 nan 8.230 nan 0.000 0.500 250 L N 0.069 121.358 121.223 0.109 0.000 2.332 250 L HA 0.373 4.713 4.340 0.000 0.000 0.269 250 L C 0.501 177.381 176.870 0.016 0.000 1.016 250 L CA -0.121 54.693 54.840 -0.043 0.000 0.809 250 L CB 0.876 42.768 42.059 -0.278 0.000 1.280 250 L HN 0.001 nan 8.230 nan 0.000 0.447 251 S N 0.547 116.220 115.700 -0.045 0.000 2.568 251 S HA 0.140 4.610 4.470 0.000 0.000 0.282 251 S C -1.727 172.875 174.600 0.004 0.000 1.338 251 S CA -0.820 57.350 58.200 -0.051 0.000 1.045 251 S CB 0.835 63.989 63.200 -0.075 0.000 0.873 251 S HN 0.383 nan 8.310 nan 0.000 0.516 252 P HA -0.010 nan 4.420 nan 0.000 0.225 252 P C 0.399 177.724 177.300 0.041 0.000 1.148 252 P CA 0.757 63.891 63.100 0.057 0.000 0.779 252 P CB 0.072 31.816 31.700 0.074 0.000 0.780 253 D N -1.193 119.215 120.400 0.014 0.000 2.347 253 D HA -0.076 4.564 4.640 0.000 0.000 0.215 253 D C 0.445 176.745 176.300 -0.000 0.000 0.976 253 D CA 1.076 55.081 54.000 0.008 0.000 0.884 253 D CB -0.094 40.701 40.800 -0.009 0.000 0.915 253 D HN 0.176 nan 8.370 nan 0.000 0.526 254 D N -0.666 119.731 120.400 -0.007 0.000 2.957 254 D HA 0.084 4.724 4.640 0.000 0.000 0.352 254 D C 0.772 177.064 176.300 -0.014 0.000 1.352 254 D CA -0.052 53.929 54.000 -0.031 0.000 0.831 254 D CB 0.126 40.877 40.800 -0.080 0.000 1.147 254 D HN -0.292 nan 8.370 nan 0.000 0.467 255 T N -0.537 114.065 114.554 0.079 0.000 2.977 255 T HA -0.113 4.237 4.350 0.000 0.000 0.271 255 T C 1.134 175.941 174.700 0.179 0.000 1.105 255 T CA 0.810 63.049 62.100 0.231 0.000 1.116 255 T CB 0.051 69.025 68.868 0.176 0.000 0.878 255 T HN 0.255 nan 8.240 nan 0.000 0.509 256 D N 1.155 121.588 120.400 0.055 0.000 2.218 256 D HA -0.034 4.607 4.640 0.000 0.000 0.204 256 D C 2.293 178.580 176.300 -0.021 0.000 0.976 256 D CA 0.824 54.840 54.000 0.026 0.000 0.853 256 D CB -0.569 40.230 40.800 -0.000 0.000 0.939 256 D HN 0.494 nan 8.370 nan 0.000 0.481 257 G N -0.175 108.558 108.800 -0.112 0.000 2.470 257 G HA2 -0.230 3.731 3.960 0.000 0.000 0.220 257 G HA3 -0.230 3.731 3.960 0.000 0.000 0.220 257 G C 1.223 175.938 174.900 -0.309 0.000 1.121 257 G CA -0.016 44.945 45.100 -0.232 0.000 0.766 257 G HN 0.191 nan 8.290 nan 0.000 0.553 258 F N 1.542 121.434 119.950 -0.096 0.000 2.365 258 F HA 0.104 4.632 4.527 0.000 0.000 0.300 258 F C 2.805 178.531 175.800 -0.123 0.000 1.090 258 F CA 0.541 58.455 58.000 -0.142 0.000 1.408 258 F CB -0.069 38.877 39.000 -0.090 0.000 1.060 258 F HN 0.233 nan 8.300 nan 0.000 0.534 259 A N -0.059 122.791 122.820 0.051 0.000 1.969 259 A HA -0.081 4.239 4.320 0.000 0.000 0.218 259 A C 2.193 179.760 177.584 -0.028 0.000 1.169 259 A CA 1.198 53.247 52.037 0.021 0.000 0.635 259 A CB -0.833 18.175 19.000 0.012 0.000 0.810 259 A HN 0.392 nan 8.150 nan 0.000 0.445 260 L N -0.780 120.398 121.223 -0.075 0.000 2.131 260 L HA -0.064 4.276 4.340 0.000 0.000 0.206 260 L C 2.371 179.163 176.870 -0.130 0.000 1.087 260 L CA 0.865 55.645 54.840 -0.099 0.000 0.767 260 L CB -0.449 41.540 42.059 -0.116 0.000 0.917 260 L HN 0.329 nan 8.230 nan 0.000 0.441 261 I N -0.381 120.072 120.570 -0.194 0.000 2.252 261 I HA -0.225 3.945 4.170 0.000 0.000 0.245 261 I C 2.486 178.509 176.117 -0.156 0.000 1.102 261 I CA 0.996 62.136 61.300 -0.266 0.000 1.385 261 I CB -0.251 37.415 38.000 -0.556 0.000 1.064 261 I HN 0.172 nan 8.210 nan 0.000 0.414 262 K N 0.670 121.026 120.400 -0.074 0.000 2.211 262 K HA -0.144 4.176 4.320 0.000 0.000 0.203 262 K C 2.078 178.701 176.600 0.037 0.000 1.050 262 K CA 0.930 57.252 56.287 0.059 0.000 0.945 262 K CB -0.373 32.183 32.500 0.093 0.000 0.732 262 K HN 0.310 nan 8.250 nan 0.000 0.451 263 R N 0.585 121.074 120.500 -0.019 0.000 2.081 263 R HA -0.085 4.255 4.340 0.000 0.000 0.235 263 R C 2.016 178.274 176.300 -0.070 0.000 1.131 263 R CA 1.453 57.534 56.100 -0.032 0.000 0.960 263 R CB -0.075 30.198 30.300 -0.046 0.000 0.856 263 R HN 0.116 nan 8.270 nan 0.000 0.436 264 A N -0.130 122.607 122.820 -0.138 0.000 1.898 264 A HA -0.027 4.293 4.320 0.000 0.000 0.214 264 A C 0.501 177.828 177.584 -0.429 0.000 1.183 264 A CA 0.794 52.644 52.037 -0.313 0.000 0.622 264 A CB 0.004 18.750 19.000 -0.423 0.000 0.824 264 A HN 0.414 nan 8.150 nan 0.000 0.444 265 H N -0.726 118.393 119.070 0.081 0.000 2.336 265 H HA 0.210 4.767 4.556 0.000 0.000 0.230 265 H C -2.081 173.380 175.328 0.222 0.000 1.426 265 H CA -1.528 54.620 56.048 0.167 0.000 1.359 265 H CB 0.422 30.346 29.762 0.270 0.000 1.555 265 H HN 0.397 nan 8.280 nan 0.000 0.512 266 P HA -0.101 nan 4.420 nan 0.000 0.225 266 P C 1.292 178.705 177.300 0.190 0.000 1.148 266 P CA 1.035 64.246 63.100 0.186 0.000 0.779 266 P CB 0.046 31.811 31.700 0.109 0.000 0.780 267 T N -3.744 110.926 114.554 0.193 0.000 3.122 267 T HA 0.224 4.574 4.350 0.000 0.000 0.250 267 T C 0.536 175.328 174.700 0.154 0.000 1.067 267 T CA -0.262 61.929 62.100 0.151 0.000 0.966 267 T CB -0.466 68.475 68.868 0.121 0.000 1.002 267 T HN -0.203 nan 8.240 nan 0.000 0.542 268 V N 1.702 121.740 119.914 0.207 0.000 2.547 268 V HA 0.416 4.536 4.120 0.000 0.000 0.299 268 V C -0.024 176.072 176.094 0.005 0.000 1.040 268 V CA -1.271 61.087 62.300 0.097 0.000 0.913 268 V CB 1.891 33.745 31.823 0.052 0.000 0.992 268 V HN 0.296 nan 8.190 nan 0.000 0.449 269 K N 3.415 123.770 120.400 -0.076 0.000 2.174 269 K HA 0.612 4.933 4.320 0.000 0.000 0.275 269 K C -1.394 175.026 176.600 -0.299 0.000 1.015 269 K CA -0.037 56.227 56.287 -0.039 0.000 0.933 269 K CB 0.885 33.444 32.500 0.099 0.000 1.025 269 K HN 0.420 nan 8.250 nan 0.000 0.463 270 F N 0.110 120.170 119.950 0.182 0.000 2.565 270 F HA 0.324 4.851 4.527 0.000 0.000 0.313 270 F C 0.421 176.159 175.800 -0.103 0.000 1.091 270 F CA -0.662 57.438 58.000 0.167 0.000 0.915 270 F CB 2.348 41.473 39.000 0.207 0.000 1.208 270 F HN 0.545 nan 8.300 nan 0.000 0.453 271 T N -1.478 113.100 114.554 0.040 0.000 2.883 271 T HA 0.877 5.227 4.350 0.000 0.000 0.296 271 T C -0.745 173.915 174.700 -0.066 0.000 1.117 271 T CA -0.624 61.375 62.100 -0.168 0.000 1.006 271 T CB 2.182 70.805 68.868 -0.408 0.000 1.191 271 T HN 0.845 nan 8.240 nan 0.000 0.508 272 T N -1.846 112.661 114.554 -0.077 0.000 2.652 272 T HA 0.588 4.938 4.350 0.000 0.000 0.303 272 T C 0.358 175.092 174.700 0.056 0.000 1.738 272 T CA 0.591 62.711 62.100 0.034 0.000 0.969 272 T CB 0.663 69.542 68.868 0.018 0.000 1.778 272 T HN 2.199 nan 8.240 nan 0.000 0.494 273 G N 0.902 109.757 108.800 0.091 0.000 2.421 273 G HA2 -0.156 3.804 3.960 0.000 0.000 0.188 273 G HA3 -0.156 3.804 3.960 0.000 0.000 0.188 273 G C 0.749 175.727 174.900 0.130 0.000 1.001 273 G CA 1.144 46.327 45.100 0.138 0.000 0.693 273 G HN 1.028 nan 8.290 nan 0.000 0.479 274 E N 0.224 120.440 120.200 0.027 0.000 2.265 274 E HA -0.111 4.240 4.350 0.000 0.000 0.196 274 E C 1.181 177.643 176.600 -0.229 0.000 0.996 274 E CA 1.333 57.639 56.400 -0.156 0.000 0.832 274 E CB -0.338 29.125 29.700 -0.395 0.000 0.756 274 E HN 0.674 nan 8.360 nan 0.000 0.491 275 H N -0.165 118.932 119.070 0.044 0.000 2.472 275 H HA 0.351 4.907 4.556 0.000 0.000 0.287 275 H C -0.755 174.388 175.328 -0.308 0.000 1.112 275 H CA -0.390 55.627 56.048 -0.052 0.000 1.021 275 H CB 0.487 30.268 29.762 0.032 0.000 1.635 275 H HN 0.058 nan 8.280 nan 0.000 0.559 276 E N 0.559 120.498 120.200 -0.436 0.000 2.244 276 E HA 0.392 4.742 4.350 0.000 0.000 0.266 276 E C -1.447 174.727 176.600 -0.710 0.000 0.914 276 E CA -0.969 55.086 56.400 -0.575 0.000 0.794 276 E CB 1.154 30.354 29.700 -0.833 0.000 1.210 276 E HN 0.170 nan 8.360 nan 0.000 0.414 277 Y N 1.039 121.355 120.300 0.026 0.000 2.553 277 Y HA 0.496 5.047 4.550 0.000 0.000 0.347 277 Y C 0.062 176.146 175.900 0.307 0.000 1.019 277 Y CA -0.443 57.836 58.100 0.298 0.000 1.032 277 Y CB 1.974 40.609 38.460 0.292 0.000 1.284 277 Y HN 0.774 nan 8.280 nan 0.000 0.466 278 S N 0.565 116.584 115.700 0.532 0.000 3.662 278 S HA -0.232 4.238 4.470 0.000 0.000 0.787 278 S C 0.718 175.468 174.600 0.250 0.000 1.315 278 S CA 0.504 58.902 58.200 0.330 0.000 1.186 278 S CB -0.336 63.058 63.200 0.324 0.000 0.500 278 S HN 1.100 nan 8.310 nan 0.000 0.528 279 R N 0.686 121.158 120.500 -0.047 0.000 2.152 279 R HA -0.057 4.283 4.340 0.000 0.000 0.232 279 R C 1.664 177.855 176.300 -0.182 0.000 1.117 279 R CA 1.995 57.996 56.100 -0.164 0.000 0.981 279 R CB -0.728 29.340 30.300 -0.387 0.000 0.870 279 R HN 0.777 nan 8.270 nan 0.000 0.451 280 Y N 1.198 121.557 120.300 0.099 0.000 2.337 280 Y HA 0.162 4.713 4.550 0.000 0.000 0.293 280 Y C 2.754 178.701 175.900 0.077 0.000 1.123 280 Y CA 1.142 59.294 58.100 0.088 0.000 1.201 280 Y CB -0.509 38.008 38.460 0.095 0.000 1.011 280 Y HN 0.227 nan 8.280 nan 0.000 0.545 281 G N -0.902 108.022 108.800 0.206 0.000 2.394 281 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 281 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 281 G C 1.278 176.088 174.900 -0.151 0.000 1.165 281 G CA 0.443 45.557 45.100 0.024 0.000 0.784 281 G HN 0.311 nan 8.290 nan 0.000 0.535 282 F N 1.625 121.597 119.950 0.037 0.000 2.407 282 F HA 0.063 4.590 4.527 0.000 0.000 0.299 282 F C 2.792 178.580 175.800 -0.021 0.000 1.097 282 F CA 1.116 59.111 58.000 -0.009 0.000 1.422 282 F CB -0.015 38.959 39.000 -0.043 0.000 1.067 282 F HN 0.124 nan 8.300 nan 0.000 0.539 283 R N 0.596 121.164 120.500 0.113 0.000 2.127 283 R HA -0.144 4.196 4.340 0.000 0.000 0.238 283 R C 1.669 177.980 176.300 0.019 0.000 1.134 283 R CA 1.257 57.391 56.100 0.057 0.000 0.975 283 R CB -0.503 29.829 30.300 0.053 0.000 0.865 283 R HN 0.067 nan 8.270 nan 0.000 0.447 284 K N 0.727 121.137 120.400 0.017 0.000 2.148 284 K HA -0.046 4.274 4.320 0.000 0.000 0.204 284 K C 1.967 178.557 176.600 -0.017 0.000 1.050 284 K CA 0.771 57.057 56.287 -0.001 0.000 0.942 284 K CB -0.181 32.322 32.500 0.005 0.000 0.724 284 K HN 0.205 nan 8.250 nan 0.000 0.446 285 L N 0.321 121.531 121.223 -0.022 0.000 2.291 285 L HA -0.072 4.269 4.340 0.000 0.000 0.214 285 L C 2.176 179.023 176.870 -0.038 0.000 1.120 285 L CA 0.889 55.712 54.840 -0.028 0.000 0.799 285 L CB -0.408 41.645 42.059 -0.010 0.000 0.925 285 L HN -0.163 nan 8.230 nan 0.000 0.446 286 V N -1.483 118.405 119.914 -0.042 0.000 2.599 286 V HA -0.053 4.067 4.120 0.000 0.000 0.245 286 V C 0.894 176.863 176.094 -0.208 0.000 1.046 286 V CA 0.203 62.434 62.300 -0.114 0.000 1.065 286 V CB -0.345 31.413 31.823 -0.110 0.000 0.703 286 V HN 0.347 nan 8.190 nan 0.000 0.464 287 E N 0.394 120.494 120.200 -0.166 0.000 2.465 287 E HA 0.283 4.634 4.350 0.000 0.000 0.260 287 E C 1.309 177.843 176.600 -0.110 0.000 0.980 287 E CA 0.811 57.112 56.400 -0.165 0.000 0.927 287 E CB 0.282 29.932 29.700 -0.083 0.000 0.934 287 E HN 0.441 nan 8.360 nan 0.000 0.459 288 G N 3.882 112.615 108.800 -0.113 0.000 2.253 288 G HA2 -0.438 3.522 3.960 0.000 0.000 0.251 288 G HA3 -0.438 3.522 3.960 0.000 0.000 0.251 288 G C 0.425 175.300 174.900 -0.042 0.000 0.998 288 G CA 0.153 45.223 45.100 -0.051 0.000 0.621 288 G HN 0.654 nan 8.290 nan 0.000 0.524 289 R N -0.837 119.617 120.500 -0.077 0.000 3.251 289 R HA -0.173 4.167 4.340 0.000 0.000 0.249 289 R C 0.537 176.837 176.300 -0.000 0.000 0.949 289 R CA 0.758 56.830 56.100 -0.046 0.000 0.645 289 R CB -1.667 28.621 30.300 -0.021 0.000 1.065 289 R HN 0.486 nan 8.270 nan 0.000 0.452 290 N N 0.194 118.895 118.700 0.001 0.000 2.280 290 N HA 0.130 4.870 4.740 0.000 0.000 0.192 290 N C -0.140 175.376 175.510 0.009 0.000 1.109 290 N CA 0.485 53.562 53.050 0.045 0.000 0.855 290 N CB 0.530 39.069 38.487 0.086 0.000 0.974 290 N HN 0.300 nan 8.380 nan 0.000 0.482 291 L N 0.568 121.756 121.223 -0.059 0.000 2.376 291 L HA 0.322 4.662 4.340 0.000 0.000 0.275 291 L C 0.640 177.468 176.870 -0.071 0.000 0.987 291 L CA -0.521 54.243 54.840 -0.127 0.000 0.828 291 L CB 2.400 44.315 42.059 -0.241 0.000 1.249 291 L HN -0.153 nan 8.230 nan 0.000 0.409 292 D N 3.422 123.790 120.400 -0.054 0.000 2.269 292 D HA 0.118 4.758 4.640 0.000 0.000 0.208 292 D C 0.292 176.510 176.300 -0.137 0.000 0.963 292 D CA 1.353 55.315 54.000 -0.062 0.000 0.864 292 D CB 0.907 41.689 40.800 -0.029 0.000 0.936 292 D HN 0.304 nan 8.370 nan 0.000 0.505 293 I N 1.077 121.522 120.570 -0.208 0.000 2.722 293 I HA 0.251 4.422 4.170 0.000 0.000 0.292 293 I C -0.612 175.393 176.117 -0.186 0.000 1.267 293 I CA -0.976 60.177 61.300 -0.245 0.000 1.036 293 I CB 2.751 40.489 38.000 -0.436 0.000 1.281 293 I HN -0.210 nan 8.210 nan 0.000 0.423 294 I N 2.143 122.645 120.570 -0.114 0.000 2.412 294 I HA 0.554 4.725 4.170 0.000 0.000 0.296 294 I C -0.794 175.303 176.117 -0.032 0.000 0.987 294 I CA -0.424 60.864 61.300 -0.020 0.000 1.180 294 I CB 1.612 39.657 38.000 0.075 0.000 1.340 294 I HN 0.633 nan 8.210 nan 0.000 0.455 295 Q N 6.066 125.892 119.800 0.044 0.000 2.943 295 Q HA 0.390 4.730 4.340 0.000 0.000 0.327 295 Q C -2.559 173.465 176.000 0.040 0.000 0.937 295 Q CA -1.766 54.055 55.803 0.030 0.000 0.914 295 Q CB 1.022 29.807 28.738 0.078 0.000 1.339 295 Q HN 0.528 nan 8.270 nan 0.000 0.417 296 P HA -0.026 nan 4.420 nan 0.000 0.274 296 P C -0.641 176.573 177.300 -0.144 0.000 1.231 296 P CA -0.084 62.967 63.100 -0.082 0.000 0.790 296 P CB 1.205 32.593 31.700 -0.521 0.000 0.951 297 D N 1.434 121.733 120.400 -0.167 0.000 2.232 297 D HA 0.139 4.779 4.640 0.000 0.000 0.242 297 D C 0.057 176.216 176.300 -0.234 0.000 1.093 297 D CA -0.494 53.302 54.000 -0.341 0.000 0.845 297 D CB 1.741 41.944 40.800 -0.996 0.000 1.124 297 D HN -0.016 nan 8.370 nan 0.000 0.467 301 L N 0.749 122.253 121.223 0.469 0.000 2.265 301 L HA 0.432 4.773 4.340 0.000 0.000 0.215 301 L C 1.317 178.443 176.870 0.426 0.000 1.117 301 L CA 2.718 57.815 54.840 0.428 0.000 0.782 301 L CB -0.449 41.736 42.059 0.210 0.000 0.914 301 L HN 0.237 nan 8.230 nan 0.000 0.441 302 G N -1.755 107.251 108.800 0.344 0.000 3.246 302 G HA2 0.277 4.237 3.960 0.000 0.000 0.218 302 G HA3 0.277 4.237 3.960 0.000 0.000 0.218 302 G C 0.545 175.577 174.900 0.220 0.000 0.978 302 G CA -0.408 44.926 45.100 0.390 0.000 0.825 302 G HN 1.256 nan 8.290 nan 0.000 0.546 303 G N -1.007 107.825 108.800 0.053 0.000 2.384 303 G HA2 0.265 4.225 3.960 0.000 0.000 0.668 303 G HA3 0.265 4.225 3.960 0.000 0.000 0.668 303 G C 0.432 175.233 174.900 -0.164 0.000 1.280 303 G CA -0.047 45.040 45.100 -0.021 0.000 0.992 303 G HN 1.354 nan 8.290 nan 0.000 0.512 304 L N 0.165 121.305 121.223 -0.138 0.000 2.056 304 L HA 0.135 4.476 4.340 0.000 0.000 0.207 304 L C 2.961 179.681 176.870 -0.251 0.000 1.078 304 L CA 3.498 58.166 54.840 -0.286 0.000 0.749 304 L CB -1.008 40.798 42.059 -0.421 0.000 0.901 304 L HN 0.815 nan 8.230 nan 0.000 0.433 305 T N -0.650 113.885 114.554 -0.031 0.000 2.684 305 T HA -0.239 4.111 4.350 0.000 0.000 0.267 305 T C 1.750 176.268 174.700 -0.303 0.000 1.036 305 T CA 1.821 63.919 62.100 -0.003 0.000 1.148 305 T CB -0.190 68.737 68.868 0.099 0.000 0.863 305 T HN 0.390 nan 8.240 nan 0.000 0.436 306 E N 0.613 120.465 120.200 -0.580 0.000 2.107 306 E HA -0.028 4.323 4.350 0.000 0.000 0.191 306 E C 1.955 178.314 176.600 -0.402 0.000 0.982 306 E CA 0.421 56.434 56.400 -0.646 0.000 0.809 306 E CB -0.455 28.741 29.700 -0.839 0.000 0.756 306 E HN 0.277 nan 8.360 nan 0.000 0.459 307 L N 0.281 121.256 121.223 -0.414 0.000 2.083 307 L HA -0.092 4.248 4.340 0.000 0.000 0.209 307 L C 1.935 178.591 176.870 -0.357 0.000 1.083 307 L CA 1.553 56.081 54.840 -0.521 0.000 0.752 307 L CB -0.438 41.139 42.059 -0.803 0.000 0.899 307 L HN 0.267 nan 8.230 nan 0.000 0.433 308 L N -0.841 120.274 121.223 -0.180 0.000 2.083 308 L HA -0.236 4.104 4.340 0.000 0.000 0.209 308 L C 2.546 179.409 176.870 -0.011 0.000 1.083 308 L CA 1.437 56.317 54.840 0.067 0.000 0.752 308 L CB -0.526 41.553 42.059 0.033 0.000 0.899 308 L HN 0.258 nan 8.230 nan 0.000 0.433 309 K N -0.682 119.655 120.400 -0.105 0.000 2.103 309 K HA -0.082 4.239 4.320 0.000 0.000 0.204 309 K C 2.062 178.600 176.600 -0.104 0.000 1.052 309 K CA 0.892 57.117 56.287 -0.104 0.000 0.945 309 K CB -0.138 32.271 32.500 -0.151 0.000 0.722 309 K HN 0.093 nan 8.250 nan 0.000 0.443 310 V N 1.664 121.482 119.914 -0.159 0.000 2.295 310 V HA -0.257 3.863 4.120 0.000 0.000 0.246 310 V C 2.382 178.416 176.094 -0.100 0.000 1.049 310 V CA 2.106 64.305 62.300 -0.169 0.000 1.024 310 V CB -0.612 30.986 31.823 -0.376 0.000 0.648 310 V HN 0.348 nan 8.190 nan 0.000 0.447 311 A N -0.189 122.605 122.820 -0.042 0.000 1.933 311 A HA -0.089 4.231 4.320 0.000 0.000 0.218 311 A C 2.401 179.992 177.584 0.012 0.000 1.175 311 A CA 1.963 54.029 52.037 0.048 0.000 0.628 311 A CB -0.693 18.483 19.000 0.293 0.000 0.814 311 A HN 0.570 nan 8.150 nan 0.000 0.444 312 A N -0.338 122.484 122.820 0.002 0.000 1.933 312 A HA -0.038 4.282 4.320 0.000 0.000 0.218 312 A C 2.202 179.789 177.584 0.005 0.000 1.175 312 A CA 1.475 53.506 52.037 -0.010 0.000 0.628 312 A CB -0.573 18.417 19.000 -0.016 0.000 0.814 312 A HN 0.642 nan 8.150 nan 0.000 0.444 313 L N -0.768 120.466 121.223 0.017 0.000 2.056 313 L HA -0.087 4.253 4.340 0.000 0.000 0.207 313 L C 2.747 179.696 176.870 0.132 0.000 1.078 313 L CA 1.537 56.419 54.840 0.070 0.000 0.749 313 L CB -0.358 41.733 42.059 0.054 0.000 0.901 313 L HN 0.358 nan 8.230 nan 0.000 0.433 314 A N -0.103 122.764 122.820 0.078 0.000 1.933 314 A HA -0.152 4.168 4.320 0.000 0.000 0.218 314 A C 2.416 180.050 177.584 0.083 0.000 1.175 314 A CA 1.558 53.648 52.037 0.089 0.000 0.628 314 A CB -0.947 18.065 19.000 0.020 0.000 0.814 314 A HN 0.587 nan 8.150 nan 0.000 0.444 315 A N -0.242 122.593 122.820 0.025 0.000 2.019 315 A HA 0.190 4.510 4.320 0.000 0.000 0.219 315 A C 2.334 179.898 177.584 -0.035 0.000 1.164 315 A CA 1.758 53.786 52.037 -0.015 0.000 0.644 315 A CB -0.765 18.210 19.000 -0.041 0.000 0.805 315 A HN 1.061 nan 8.150 nan 0.000 0.449 316 A N -2.255 120.542 122.820 -0.039 0.000 2.121 316 A HA 0.083 4.403 4.320 0.000 0.000 0.218 316 A C 1.418 178.759 177.584 -0.405 0.000 1.154 316 A CA 1.058 52.975 52.037 -0.200 0.000 0.679 316 A CB -0.467 18.402 19.000 -0.217 0.000 0.795 316 A HN 0.595 nan 8.150 nan 0.000 0.458 317 Y N -0.653 119.635 120.300 -0.020 0.000 2.641 317 Y HA 0.177 4.727 4.550 0.000 0.000 0.248 317 Y C -0.008 175.879 175.900 -0.022 0.000 1.170 317 Y CA -0.680 57.410 58.100 -0.015 0.000 1.201 317 Y CB 0.511 38.965 38.460 -0.009 0.000 1.232 317 Y HN 0.300 nan 8.280 nan 0.000 0.537 318 D N -0.097 120.334 120.400 0.051 0.000 2.837 318 D HA -0.153 4.488 4.640 0.000 0.000 0.230 318 D C -0.540 175.770 176.300 0.017 0.000 1.152 318 D CA 0.561 54.569 54.000 0.014 0.000 0.736 318 D CB -1.285 39.516 40.800 0.001 0.000 1.084 318 D HN 0.042 nan 8.370 nan 0.000 0.429 319 V N 1.810 121.746 119.914 0.037 0.000 2.406 319 V HA 0.262 4.383 4.120 0.000 0.000 0.272 319 V C -1.453 174.614 176.094 -0.044 0.000 1.043 319 V CA -1.066 61.235 62.300 0.002 0.000 0.915 319 V CB 1.467 33.301 31.823 0.018 0.000 0.988 319 V HN -0.027 nan 8.190 nan 0.000 0.466 320 P HA 0.227 nan 4.420 nan 0.000 0.275 320 P C -0.890 176.319 177.300 -0.151 0.000 1.228 320 P CA -0.130 62.883 63.100 -0.144 0.000 0.786 320 P CB 1.488 33.067 31.700 -0.202 0.000 0.927 321 V N 3.729 123.557 119.914 -0.144 0.000 2.378 321 V HA 0.231 4.352 4.120 0.000 0.000 0.288 321 V C 0.213 176.230 176.094 -0.127 0.000 1.016 321 V CA -0.534 61.701 62.300 -0.108 0.000 0.840 321 V CB 1.881 33.690 31.823 -0.023 0.000 0.994 321 V HN 0.265 nan 8.190 nan 0.000 0.431 322 V N 7.476 127.311 119.914 -0.132 0.000 2.327 322 V HA 0.322 4.442 4.120 0.000 0.000 0.272 322 V C -2.400 173.696 176.094 0.002 0.000 1.019 322 V CA -1.857 60.392 62.300 -0.086 0.000 0.814 322 V CB 1.525 33.290 31.823 -0.096 0.000 1.040 322 V HN 0.698 nan 8.190 nan 0.000 0.440 323 P HA -0.056 nan 4.420 nan 0.000 0.267 323 P C -0.087 177.210 177.300 -0.005 0.000 1.195 323 P CA 0.178 63.253 63.100 -0.042 0.000 0.773 323 P CB 0.254 31.912 31.700 -0.071 0.000 0.837 324 H N 3.467 122.452 119.070 -0.142 0.000 2.944 324 H HA 0.202 4.758 4.556 0.000 0.000 0.278 324 H C -0.011 175.158 175.328 -0.266 0.000 1.083 324 H CA -0.473 55.465 56.048 -0.183 0.000 1.479 324 H CB -0.049 29.544 29.762 -0.281 0.000 1.486 324 H HN 0.559 nan 8.280 nan 0.000 0.493 325 A N 4.855 127.333 122.820 -0.569 0.000 1.840 325 A HA -0.163 4.157 4.320 0.000 0.000 0.341 325 A C 0.673 178.029 177.584 -0.379 0.000 0.784 325 A CA 1.363 53.096 52.037 -0.507 0.000 1.538 325 A CB -0.679 17.915 19.000 -0.676 0.000 0.619 325 A HN 0.766 nan 8.150 nan 0.000 0.209 326 S N 1.695 117.284 115.700 -0.185 0.000 2.754 326 S HA 0.484 4.954 4.470 0.000 0.000 0.247 326 S C 1.230 175.725 174.600 -0.174 0.000 1.031 326 S CA 0.569 58.753 58.200 -0.027 0.000 1.014 326 S CB -0.089 63.115 63.200 0.008 0.000 0.918 326 S HN 2.396 nan 8.310 nan 0.000 0.519 327 G N 2.894 111.409 108.800 -0.474 0.000 2.578 327 G HA2 -0.263 3.697 3.960 0.000 0.000 0.275 327 G HA3 -0.263 3.697 3.960 0.000 0.000 0.275 327 G C -2.051 171.973 174.900 -1.460 0.000 1.271 327 G CA -0.041 44.524 45.100 -0.892 0.000 0.941 327 G HN 0.281 nan 8.290 nan 0.000 0.564 328 P HA -0.126 nan 4.420 nan 0.000 0.217 328 P C 1.455 178.607 177.300 -0.245 0.000 1.148 328 P CA 2.118 64.942 63.100 -0.460 0.000 0.834 328 P CB -0.179 31.408 31.700 -0.187 0.000 0.783 329 Y N -0.216 119.888 120.300 -0.326 0.000 2.274 329 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 329 Y C 2.549 178.376 175.900 -0.123 0.000 1.145 329 Y CA 1.426 59.248 58.100 -0.463 0.000 1.203 329 Y CB -1.605 36.552 38.460 -0.505 0.000 0.984 329 Y HN 0.120 nan 8.280 nan 0.000 0.533 330 S N -1.842 113.842 115.700 -0.027 0.000 2.456 330 S HA -0.084 4.386 4.470 0.000 0.000 0.224 330 S C 1.677 176.427 174.600 0.250 0.000 1.035 330 S CA 0.343 58.590 58.200 0.079 0.000 0.940 330 S CB -0.872 62.326 63.200 -0.003 0.000 0.799 330 S HN 0.279 nan 8.310 nan 0.000 0.508 331 Y N 2.182 122.584 120.300 0.171 0.000 2.128 331 Y HA -0.070 4.480 4.550 0.000 0.000 0.284 331 Y C 2.626 178.587 175.900 0.102 0.000 1.154 331 Y CA 1.081 59.251 58.100 0.116 0.000 1.149 331 Y CB -1.646 36.903 38.460 0.148 0.000 0.976 331 Y HN 0.392 nan 8.280 nan 0.000 0.505 332 H N -1.990 117.280 119.070 0.333 0.000 2.421 332 H HA -0.123 4.433 4.556 0.000 0.000 0.298 332 H C 1.950 177.412 175.328 0.225 0.000 1.087 332 H CA 1.604 57.831 56.048 0.300 0.000 1.330 332 H CB -0.567 29.444 29.762 0.416 0.000 1.388 332 H HN 0.273 nan 8.280 nan 0.000 0.526 333 F N 1.191 121.258 119.950 0.194 0.000 2.098 333 F HA -0.152 4.375 4.527 0.000 0.000 0.294 333 F C 2.127 177.926 175.800 -0.003 0.000 1.107 333 F CA 1.010 59.039 58.000 0.049 0.000 1.234 333 F CB -0.063 38.932 39.000 -0.008 0.000 1.002 333 F HN -0.006 nan 8.300 nan 0.000 0.472 334 Q N 0.102 119.925 119.800 0.039 0.000 2.135 334 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 334 Q C 2.249 178.145 176.000 -0.174 0.000 0.981 334 Q CA 1.459 57.200 55.803 -0.103 0.000 0.856 334 Q CB -0.872 27.857 28.738 -0.014 0.000 0.902 334 Q HN 0.520 nan 8.270 nan 0.000 0.425 335 I N 0.609 121.095 120.570 -0.141 0.000 3.291 335 I HA -0.132 4.038 4.170 0.000 0.000 0.279 335 I C 1.605 177.618 176.117 -0.173 0.000 1.294 335 I CA 0.794 61.983 61.300 -0.184 0.000 1.428 335 I CB 0.022 37.843 38.000 -0.298 0.000 1.070 335 I HN 0.105 nan 8.210 nan 0.000 0.478 336 S N -1.776 113.809 115.700 -0.191 0.000 2.512 336 S HA 0.253 4.724 4.470 0.000 0.000 0.216 336 S C 0.798 175.250 174.600 -0.248 0.000 1.006 336 S CA -0.522 57.582 58.200 -0.160 0.000 0.915 336 S CB 0.055 63.203 63.200 -0.087 0.000 0.824 336 S HN 0.217 nan 8.310 nan 0.000 0.497 337 Q N 1.482 121.054 119.800 -0.379 0.000 2.204 337 Q HA 0.417 4.758 4.340 0.000 0.000 0.254 337 Q C -2.098 173.762 176.000 -0.233 0.000 0.981 337 Q CA -2.290 53.299 55.803 -0.356 0.000 0.897 337 Q CB 1.018 29.420 28.738 -0.560 0.000 1.273 337 Q HN 0.103 nan 8.270 nan 0.000 0.464 338 P HA -0.050 nan 4.420 nan 0.000 0.231 338 P C 0.154 177.375 177.300 -0.131 0.000 1.168 338 P CA 0.931 63.952 63.100 -0.131 0.000 0.779 338 P CB 0.458 32.096 31.700 -0.102 0.000 0.844 339 N N -0.104 118.506 118.700 -0.150 0.000 2.598 339 N HA 0.058 4.799 4.740 0.000 0.000 0.309 339 N C -0.694 174.711 175.510 -0.175 0.000 1.645 339 N CA -0.268 52.699 53.050 -0.139 0.000 0.936 339 N CB -0.421 38.007 38.487 -0.100 0.000 1.323 339 N HN -0.099 nan 8.380 nan 0.000 0.497 340 T N -2.015 112.412 114.554 -0.212 0.000 3.317 340 T HA 0.326 4.676 4.350 0.000 0.000 0.361 340 T C -1.840 172.708 174.700 -0.252 0.000 1.499 340 T CA -1.206 60.751 62.100 -0.237 0.000 1.529 340 T CB 2.006 70.720 68.868 -0.256 0.000 0.997 340 T HN -0.122 nan 8.240 nan 0.000 0.624 341 P HA -0.024 nan 4.420 nan 0.000 0.216 341 P C 0.146 177.383 177.300 -0.105 0.000 1.150 341 P CA 1.100 64.039 63.100 -0.269 0.000 0.837 341 P CB -0.129 31.373 31.700 -0.330 0.000 0.786 342 F N -3.210 116.762 119.950 0.037 0.000 3.052 342 F HA 0.746 5.274 4.527 0.000 0.000 0.323 342 F C -1.018 174.834 175.800 0.086 0.000 1.178 342 F CA -1.651 56.413 58.000 0.108 0.000 0.892 342 F CB 0.221 39.412 39.000 0.317 0.000 1.416 342 F HN -0.304 nan 8.300 nan 0.000 0.488 343 Q N 0.772 120.751 119.800 0.298 0.000 2.413 343 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 343 Q C -1.586 174.350 176.000 -0.105 0.000 1.099 343 Q CA -0.590 55.154 55.803 -0.099 0.000 0.814 343 Q CB 2.413 30.657 28.738 -0.823 0.000 1.379 343 Q HN 0.738 nan 8.270 nan 0.000 0.436 344 E N 2.221 122.300 120.200 -0.201 0.000 2.231 344 E HA 0.286 4.637 4.350 0.000 0.000 0.277 344 E C -1.655 174.855 176.600 -0.149 0.000 0.999 344 E CA -0.665 55.377 56.400 -0.595 0.000 0.827 344 E CB 0.866 30.255 29.700 -0.518 0.000 1.101 344 E HN 0.685 nan 8.360 nan 0.000 0.393 345 Y N 4.502 124.658 120.300 -0.239 0.000 2.326 345 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 345 Y C -1.250 174.535 175.900 -0.191 0.000 0.973 345 Y CA -1.060 57.030 58.100 -0.016 0.000 1.162 345 Y CB 1.191 39.755 38.460 0.173 0.000 1.147 345 Y HN 0.531 nan 8.280 nan 0.000 0.456 346 L N 6.548 127.458 121.223 -0.522 0.000 2.312 346 L HA 0.586 4.926 4.340 0.000 0.000 0.287 346 L C 0.182 176.983 176.870 -0.115 0.000 1.091 346 L CA -0.217 54.460 54.840 -0.271 0.000 0.846 346 L CB -0.151 41.675 42.059 -0.390 0.000 1.219 346 L HN 0.766 nan 8.230 nan 0.000 0.439 347 A N 4.747 127.645 122.820 0.128 0.000 2.550 347 A HA -0.039 4.281 4.320 0.000 0.000 0.263 347 A C 0.909 178.755 177.584 0.437 0.000 1.065 347 A CA 0.766 52.960 52.037 0.261 0.000 0.786 347 A CB -0.669 18.406 19.000 0.126 0.000 0.985 347 A HN 0.927 nan 8.150 nan 0.000 0.518 348 N N 1.808 120.697 118.700 0.315 0.000 2.251 348 N HA 0.063 4.803 4.740 0.000 0.000 0.217 348 N C -0.029 175.677 175.510 0.326 0.000 1.124 348 N CA 0.156 53.416 53.050 0.350 0.000 0.843 348 N CB 0.393 38.995 38.487 0.192 0.000 1.024 348 N HN 0.552 nan 8.380 nan 0.000 0.501 349 S N 0.259 116.081 115.700 0.204 0.000 2.525 349 S HA 0.311 4.781 4.470 0.000 0.000 0.278 349 S C -1.836 172.669 174.600 -0.158 0.000 1.234 349 S CA -1.249 56.978 58.200 0.044 0.000 1.058 349 S CB 1.919 65.153 63.200 0.056 0.000 0.983 349 S HN -0.181 nan 8.310 nan 0.000 0.495 350 P HA -0.187 nan 4.420 nan 0.000 0.217 350 P C 0.645 177.927 177.300 -0.031 0.000 1.151 350 P CA 1.667 64.513 63.100 -0.424 0.000 0.849 350 P CB -0.070 31.534 31.700 -0.160 0.000 0.787 351 D N -2.972 117.430 120.400 0.003 0.000 2.349 351 D HA 0.147 4.788 4.640 0.000 0.000 0.214 351 D C 1.255 177.515 176.300 -0.066 0.000 1.063 351 D CA 0.336 54.344 54.000 0.014 0.000 0.847 351 D CB -1.052 39.745 40.800 -0.006 0.000 0.933 351 D HN 0.162 nan 8.370 nan 0.000 0.513 352 G N 0.977 109.749 108.800 -0.046 0.000 2.203 352 G HA2 -0.388 3.573 3.960 0.000 0.000 0.263 352 G HA3 -0.388 3.573 3.960 0.000 0.000 0.263 352 G C 0.839 175.660 174.900 -0.132 0.000 1.012 352 G CA 0.654 45.654 45.100 -0.166 0.000 0.749 352 G HN 0.479 nan 8.290 nan 0.000 0.512 353 K N -0.263 120.097 120.400 -0.067 0.000 2.358 353 K HA 0.299 4.619 4.320 0.000 0.000 0.197 353 K C 0.968 177.554 176.600 -0.023 0.000 1.025 353 K CA 0.789 57.042 56.287 -0.056 0.000 1.104 353 K CB 0.508 32.980 32.500 -0.047 0.000 0.855 353 K HN 0.619 nan 8.250 nan 0.000 0.531 354 S N -0.635 115.066 115.700 0.002 0.000 2.607 354 S HA 0.449 4.919 4.470 0.000 0.000 0.273 354 S C -0.540 174.096 174.600 0.060 0.000 1.148 354 S CA -1.074 57.139 58.200 0.023 0.000 0.833 354 S CB 1.728 64.938 63.200 0.016 0.000 1.130 354 S HN -0.059 nan 8.310 nan 0.000 0.470 355 V N 0.456 120.401 119.914 0.051 0.000 2.350 355 V HA 0.732 4.853 4.120 0.000 0.000 0.276 355 V C -0.621 175.524 176.094 0.086 0.000 1.028 355 V CA -0.538 61.803 62.300 0.069 0.000 0.860 355 V CB -0.054 31.716 31.823 -0.089 0.000 0.990 355 V HN 0.838 nan 8.190 nan 0.000 0.453 356 L N 4.771 126.111 121.223 0.195 0.000 2.303 356 L HA 0.661 5.002 4.340 0.000 0.000 0.266 356 L C -2.474 174.541 176.870 0.241 0.000 1.011 356 L CA -2.403 52.538 54.840 0.168 0.000 0.818 356 L CB 2.620 44.768 42.059 0.148 0.000 1.326 356 L HN 0.342 nan 8.230 nan 0.000 0.435 357 P HA -0.078 nan 4.420 nan 0.000 0.264 357 P C 0.623 177.994 177.300 0.118 0.000 1.183 357 P CA 0.217 63.430 63.100 0.187 0.000 0.763 357 P CB 0.807 32.613 31.700 0.176 0.000 0.807 358 V N 4.112 124.016 119.914 -0.016 0.000 2.407 358 V HA -0.196 3.924 4.120 0.000 0.000 0.248 358 V C 0.885 176.812 176.094 -0.278 0.000 1.055 358 V CA 1.935 64.056 62.300 -0.300 0.000 1.049 358 V CB -0.835 30.581 31.823 -0.678 0.000 0.662 358 V HN 0.384 nan 8.190 nan 0.000 0.455 359 F N 1.063 121.096 119.950 0.139 0.000 2.645 359 F HA 0.625 5.152 4.527 0.000 0.000 0.300 359 F C 1.424 177.262 175.800 0.063 0.000 1.115 359 F CA -0.023 58.047 58.000 0.117 0.000 1.355 359 F CB -0.549 38.616 39.000 0.276 0.000 1.026 359 F HN 0.336 nan 8.300 nan 0.000 0.536 360 G N 1.659 110.575 108.800 0.193 0.000 2.564 360 G HA2 -0.366 3.594 3.960 0.000 0.000 0.273 360 G HA3 -0.366 3.594 3.960 0.000 0.000 0.273 360 G C 0.671 175.639 174.900 0.114 0.000 1.242 360 G CA 0.375 45.551 45.100 0.127 0.000 0.951 360 G HN 0.396 nan 8.290 nan 0.000 0.564 361 D N 0.394 120.826 120.400 0.053 0.000 2.319 361 D HA 0.165 4.805 4.640 0.000 0.000 0.230 361 D C 2.178 178.448 176.300 -0.050 0.000 1.094 361 D CA 0.595 54.612 54.000 0.027 0.000 0.856 361 D CB 0.314 41.124 40.800 0.017 0.000 0.915 361 D HN 0.453 nan 8.370 nan 0.000 0.517 362 L N -0.325 120.811 121.223 -0.145 0.000 2.093 362 L HA 0.146 4.486 4.340 0.000 0.000 0.208 362 L C -0.107 176.445 176.870 -0.530 0.000 1.085 362 L CA 1.272 55.850 54.840 -0.437 0.000 0.755 362 L CB -0.294 41.331 42.059 -0.723 0.000 0.904 362 L HN -0.144 nan 8.230 nan 0.000 0.435 363 F N -1.419 118.577 119.950 0.076 0.000 2.523 363 F HA 0.356 4.883 4.527 0.000 0.000 0.329 363 F C 0.982 176.834 175.800 0.087 0.000 1.061 363 F CA -0.794 57.259 58.000 0.088 0.000 0.967 363 F CB 0.757 39.848 39.000 0.152 0.000 1.218 363 F HN -0.177 nan 8.300 nan 0.000 0.480 364 I N -1.833 118.907 120.570 0.283 0.000 3.941 364 I HA 0.220 4.390 4.170 0.000 0.000 0.321 364 I C 0.316 176.531 176.117 0.163 0.000 1.284 364 I CA 0.258 61.664 61.300 0.176 0.000 1.226 364 I CB -0.499 37.575 38.000 0.123 0.000 1.045 364 I HN 0.401 nan 8.210 nan 0.000 0.420 365 D N 0.325 120.840 120.400 0.191 0.000 2.819 365 D HA 0.102 4.742 4.640 0.000 0.000 0.326 365 D C 0.103 176.489 176.300 0.142 0.000 1.408 365 D CA -0.375 53.710 54.000 0.142 0.000 0.811 365 D CB -0.517 40.355 40.800 0.121 0.000 1.148 365 D HN 0.457 nan 8.370 nan 0.000 0.457 366 E N 2.297 122.605 120.200 0.181 0.000 2.366 366 E HA 0.117 4.468 4.350 0.000 0.000 0.266 366 E C -1.938 174.751 176.600 0.149 0.000 1.015 366 E CA -1.430 55.077 56.400 0.179 0.000 0.906 366 E CB 0.778 30.626 29.700 0.247 0.000 0.979 366 E HN 0.085 nan 8.360 nan 0.000 0.443 367 P HA 0.174 nan 4.420 nan 0.000 0.276 367 P C -0.707 176.644 177.300 0.084 0.000 1.235 367 P CA 0.211 63.370 63.100 0.099 0.000 0.772 367 P CB 0.666 32.437 31.700 0.118 0.000 0.871 368 I N 5.405 125.934 120.570 -0.069 0.000 2.509 368 I HA 0.272 4.442 4.170 0.000 0.000 0.293 368 I C -1.957 173.875 176.117 -0.476 0.000 1.020 368 I CA -2.720 58.459 61.300 -0.202 0.000 1.088 368 I CB 2.915 40.838 38.000 -0.128 0.000 1.267 368 I HN 0.160 nan 8.210 nan 0.000 0.430 369 P HA 0.046 nan 4.420 nan 0.000 0.226 369 P C 0.883 177.708 177.300 -0.791 0.000 1.783 369 P CA -0.142 62.345 63.100 -1.022 0.000 0.980 369 P CB -0.375 30.321 31.700 -1.674 0.000 1.967 370 T N -1.592 112.624 114.554 -0.563 0.000 2.929 370 T HA -0.095 4.256 4.350 0.000 0.000 0.271 370 T C 1.223 175.662 174.700 -0.436 0.000 1.085 370 T CA 1.036 62.900 62.100 -0.393 0.000 1.125 370 T CB -0.378 68.327 68.868 -0.272 0.000 0.874 370 T HN 0.242 nan 8.240 nan 0.000 0.494 371 K N 0.454 120.498 120.400 -0.592 0.000 2.414 371 K HA 0.443 4.763 4.320 0.000 0.000 0.204 371 K C 1.212 177.464 176.600 -0.580 0.000 1.026 371 K CA 0.168 56.157 56.287 -0.495 0.000 1.108 371 K CB 0.696 32.951 32.500 -0.408 0.000 0.855 371 K HN 0.416 nan 8.250 nan 0.000 0.517 372 G N 1.645 109.819 108.800 -1.044 0.000 2.157 372 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 372 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 372 G C -0.286 174.341 174.900 -0.455 0.000 0.979 372 G CA 0.805 45.165 45.100 -1.233 0.000 0.650 372 G HN 0.438 nan 8.290 nan 0.000 0.529 373 Y N -2.550 117.421 120.300 -0.549 0.000 2.750 373 Y HA 0.802 5.352 4.550 0.000 0.000 0.335 373 Y C -1.000 174.710 175.900 -0.317 0.000 1.252 373 Y CA -1.951 56.008 58.100 -0.236 0.000 1.064 373 Y CB 0.930 39.351 38.460 -0.065 0.000 1.321 373 Y HN 0.284 nan 8.280 nan 0.000 0.451 374 L N 1.464 122.733 121.223 0.077 0.000 2.409 374 L HA 0.797 5.137 4.340 0.000 0.000 0.255 374 L C -0.663 176.284 176.870 0.128 0.000 1.027 374 L CA -0.843 53.966 54.840 -0.052 0.000 0.834 374 L CB 3.011 44.992 42.059 -0.131 0.000 1.426 374 L HN 1.037 nan 8.230 nan 0.000 0.411 375 T N -4.562 110.017 114.554 0.042 0.000 2.926 375 T HA 0.274 4.624 4.350 0.000 0.000 0.289 375 T C 0.936 175.591 174.700 -0.074 0.000 1.054 375 T CA 0.105 62.215 62.100 0.018 0.000 1.015 375 T CB 1.613 70.512 68.868 0.052 0.000 1.167 375 T HN 0.759 nan 8.240 nan 0.000 0.526 376 T N -0.981 113.501 114.554 -0.119 0.000 2.803 376 T HA -0.074 4.277 4.350 0.000 0.000 0.269 376 T C 2.298 176.974 174.700 -0.040 0.000 1.052 376 T CA 1.138 63.114 62.100 -0.206 0.000 1.136 376 T CB -0.993 67.782 68.868 -0.154 0.000 0.864 376 T HN 0.884 nan 8.240 nan 0.000 0.467 377 A N 2.393 125.215 122.820 0.003 0.000 1.933 377 A HA -0.125 4.195 4.320 0.000 0.000 0.218 377 A C 2.155 179.760 177.584 0.035 0.000 1.175 377 A CA 1.636 53.695 52.037 0.037 0.000 0.628 377 A CB -0.706 18.311 19.000 0.028 0.000 0.814 377 A HN 0.499 nan 8.150 nan 0.000 0.444 378 D N -0.268 120.135 120.400 0.005 0.000 2.310 378 D HA -0.031 4.609 4.640 0.000 0.000 0.212 378 D C 1.336 177.665 176.300 0.048 0.000 0.965 378 D CA 0.807 54.811 54.000 0.008 0.000 0.879 378 D CB -0.029 40.748 40.800 -0.038 0.000 0.921 378 D HN 0.499 nan 8.370 nan 0.000 0.510 379 L N 0.232 121.478 121.223 0.039 0.000 2.693 379 L HA 0.133 4.473 4.340 0.000 0.000 0.235 379 L C 0.219 177.239 176.870 0.250 0.000 1.127 379 L CA -0.092 54.803 54.840 0.092 0.000 0.914 379 L CB 0.489 42.430 42.059 -0.197 0.000 1.193 379 L HN -0.338 nan 8.230 nan 0.000 0.502 380 D N 2.876 123.397 120.400 0.202 0.000 2.671 380 D HA 0.169 4.810 4.640 0.000 0.000 0.228 380 D C 0.080 176.463 176.300 0.137 0.000 1.102 380 D CA 0.579 54.695 54.000 0.193 0.000 1.044 380 D CB 0.175 41.062 40.800 0.144 0.000 1.113 380 D HN 0.263 nan 8.370 nan 0.000 0.480 381 K N 0.621 121.117 120.400 0.160 0.000 2.482 381 K HA 0.440 4.761 4.320 0.000 0.000 0.257 381 K C -2.764 173.889 176.600 0.088 0.000 0.969 381 K CA -2.057 54.297 56.287 0.111 0.000 0.842 381 K CB 2.334 34.904 32.500 0.117 0.000 1.359 381 K HN -0.164 nan 8.250 nan 0.000 0.441 382 P HA -0.052 nan 4.420 nan 0.000 0.265 382 P C 0.477 177.745 177.300 -0.053 0.000 1.193 382 P CA 1.001 64.096 63.100 -0.008 0.000 0.765 382 P CB 0.531 32.225 31.700 -0.010 0.000 0.823 383 G N 2.477 111.204 108.800 -0.121 0.000 2.583 383 G HA2 -0.340 3.620 3.960 0.000 0.000 0.292 383 G HA3 -0.340 3.620 3.960 0.000 0.000 0.292 383 G C 0.366 175.018 174.900 -0.414 0.000 1.203 383 G CA 0.058 44.997 45.100 -0.269 0.000 0.987 383 G HN 0.416 nan 8.290 nan 0.000 0.554 384 F N 3.172 122.997 119.950 -0.209 0.000 2.732 384 F HA 0.422 4.949 4.527 0.000 0.000 0.303 384 F C 2.221 177.942 175.800 -0.133 0.000 1.110 384 F CA 1.101 58.899 58.000 -0.337 0.000 1.355 384 F CB 0.220 39.083 39.000 -0.228 0.000 1.081 384 F HN 1.538 nan 8.300 nan 0.000 0.565 385 G N 1.020 109.857 108.800 0.062 0.000 2.187 385 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 385 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 385 G C 0.158 175.088 174.900 0.050 0.000 1.000 385 G CA 0.069 45.225 45.100 0.094 0.000 0.718 385 G HN 0.320 nan 8.290 nan 0.000 0.519 386 L N 0.981 122.180 121.223 -0.040 0.000 2.282 386 L HA 0.519 4.859 4.340 0.000 0.000 0.288 386 L C 0.246 177.217 176.870 0.168 0.000 1.033 386 L CA -0.536 54.216 54.840 -0.146 0.000 0.807 386 L CB 1.789 43.380 42.059 -0.780 0.000 1.209 386 L HN 0.055 nan 8.230 nan 0.000 0.423 387 T N 4.229 118.947 114.554 0.273 0.000 2.771 387 T HA 0.477 4.827 4.350 0.000 0.000 0.281 387 T C 0.262 175.240 174.700 0.464 0.000 0.982 387 T CA -0.424 61.911 62.100 0.391 0.000 0.978 387 T CB 0.997 70.007 68.868 0.238 0.000 0.930 387 T HN 0.271 nan 8.240 nan 0.000 0.447 388 I N 3.695 124.473 120.570 0.348 0.000 2.683 388 I HA 0.014 4.184 4.170 0.000 0.000 0.286 388 I C 0.968 177.114 176.117 0.048 0.000 1.175 388 I CA -0.293 61.066 61.300 0.098 0.000 1.429 388 I CB 0.259 38.109 38.000 -0.250 0.000 1.371 388 I HN 0.542 nan 8.210 nan 0.000 0.569 389 N N 10.052 128.752 118.700 -0.001 0.000 2.438 389 N HA 0.066 4.806 4.740 0.000 0.000 0.267 389 N C -1.390 174.093 175.510 -0.044 0.000 1.222 389 N CA -1.716 51.334 53.050 -0.000 0.000 0.930 389 N CB 0.773 39.253 38.487 -0.012 0.000 1.083 389 N HN 0.304 nan 8.380 nan 0.000 0.476 390 P HA -0.178 nan 4.420 nan 0.000 0.219 390 P C 0.531 177.806 177.300 -0.041 0.000 1.146 390 P CA 1.080 64.160 63.100 -0.033 0.000 0.808 390 P CB 0.102 31.798 31.700 -0.007 0.000 0.779 391 A N -0.136 122.666 122.820 -0.030 0.000 2.168 391 A HA 0.217 4.538 4.320 0.000 0.000 0.215 391 A C 2.245 179.801 177.584 -0.047 0.000 1.152 391 A CA 1.262 53.282 52.037 -0.029 0.000 0.716 391 A CB -0.923 18.069 19.000 -0.013 0.000 0.794 391 A HN 0.260 nan 8.150 nan 0.000 0.465 392 A N -0.969 121.807 122.820 -0.074 0.000 2.220 392 A HA 0.146 4.466 4.320 0.000 0.000 0.211 392 A C 1.944 179.448 177.584 -0.133 0.000 1.176 392 A CA 0.032 52.007 52.037 -0.104 0.000 0.834 392 A CB -0.205 18.709 19.000 -0.143 0.000 0.868 392 A HN 0.290 nan 8.150 nan 0.000 0.488 393 R N 0.275 120.693 120.500 -0.137 0.000 2.117 393 R HA -0.167 4.174 4.340 0.000 0.000 0.243 393 R C 2.203 178.426 176.300 -0.128 0.000 1.143 393 R CA 1.434 57.432 56.100 -0.170 0.000 0.968 393 R CB -0.925 29.294 30.300 -0.136 0.000 0.863 393 R HN 0.518 nan 8.270 nan 0.000 0.444 394 A N 1.184 123.956 122.820 -0.079 0.000 2.019 394 A HA -0.145 4.175 4.320 0.000 0.000 0.219 394 A C 1.879 179.439 177.584 -0.040 0.000 1.164 394 A CA 1.303 53.312 52.037 -0.047 0.000 0.644 394 A CB -0.173 18.808 19.000 -0.031 0.000 0.805 394 A HN 0.256 nan 8.150 nan 0.000 0.449 395 K N -0.517 119.850 120.400 -0.055 0.000 2.418 395 K HA 0.214 4.535 4.320 0.000 0.000 0.195 395 K C -0.273 176.312 176.600 -0.026 0.000 1.035 395 K CA 0.019 56.285 56.287 -0.037 0.000 1.003 395 K CB -0.042 32.431 32.500 -0.045 0.000 0.793 395 K HN 0.391 nan 8.250 nan 0.000 0.494 396 L N 2.704 123.884 121.223 -0.072 0.000 2.363 396 L HA 0.208 4.548 4.340 0.000 0.000 0.286 396 L C -0.188 176.760 176.870 0.129 0.000 1.106 396 L CA -0.210 54.593 54.840 -0.061 0.000 0.859 396 L CB 0.102 41.917 42.059 -0.407 0.000 1.223 396 L HN 0.050 nan 8.230 nan 0.000 0.446 397 I N 5.820 126.531 120.570 0.234 0.000 2.301 397 I HA 0.225 4.395 4.170 0.000 0.000 0.292 397 I C -1.977 174.389 176.117 0.416 0.000 1.046 397 I CA -1.978 59.483 61.300 0.267 0.000 1.282 397 I CB 0.866 38.971 38.000 0.175 0.000 1.409 397 I HN 0.275 nan 8.210 nan 0.000 0.484 398 P HA -0.027 nan 4.420 nan 0.000 0.266 398 P C 0.523 177.947 177.300 0.207 0.000 1.195 398 P CA 0.050 63.282 63.100 0.219 0.000 0.768 398 P CB 0.573 32.383 31.700 0.183 0.000 0.838 399 S N 0.139 115.875 115.700 0.060 0.000 2.603 399 S HA -0.051 4.419 4.470 0.000 0.000 0.220 399 S C 0.995 175.543 174.600 -0.087 0.000 0.967 399 S CA 0.278 58.486 58.200 0.012 0.000 0.920 399 S CB -0.768 62.469 63.200 0.062 0.000 0.773 399 S HN 0.288 nan 8.310 nan 0.000 0.529 400 D N 2.457 122.896 120.400 0.065 0.000 2.149 400 D HA -0.211 4.429 4.640 0.000 0.000 0.194 400 D C 1.655 177.999 176.300 0.074 0.000 1.001 400 D CA 1.840 55.917 54.000 0.128 0.000 0.849 400 D CB -0.777 40.083 40.800 0.101 0.000 0.939 400 D HN 0.845 nan 8.370 nan 0.000 0.449 401 Y N 0.355 120.655 120.300 0.000 0.000 2.315 401 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 401 Y C 1.921 177.764 175.900 -0.096 0.000 1.154 401 Y CA 0.739 58.824 58.100 -0.025 0.000 1.229 401 Y CB -0.889 37.559 38.460 -0.020 0.000 0.980 401 Y HN -0.038 nan 8.280 nan 0.000 0.540 402 L N -0.938 119.694 121.223 -0.984 0.000 2.456 402 L HA -0.081 4.259 4.340 0.000 0.000 0.224 402 L C 0.825 177.296 176.870 -0.664 0.000 1.148 402 L CA 0.812 55.100 54.840 -0.921 0.000 0.825 402 L CB -0.416 40.966 42.059 -1.128 0.000 0.937 402 L HN 0.244 nan 8.230 nan 0.000 0.450 403 F N -1.363 118.547 119.950 -0.066 0.000 2.678 403 F HA 0.153 4.681 4.527 0.000 0.000 0.305 403 F C 0.972 176.769 175.800 -0.005 0.000 1.090 403 F CA -0.433 57.552 58.000 -0.024 0.000 1.272 403 F CB 0.063 38.993 39.000 -0.117 0.000 1.060 403 F HN -0.215 nan 8.300 nan 0.000 0.576 404 K N 2.034 122.497 120.400 0.104 0.000 2.307 404 K HA 0.183 4.503 4.320 0.000 0.000 0.240 404 K C -0.020 176.622 176.600 0.070 0.000 1.214 404 K CA -0.081 56.260 56.287 0.089 0.000 1.149 404 K CB 0.470 33.022 32.500 0.087 0.000 1.668 404 K HN 0.048 nan 8.250 nan 0.000 0.314 405 V N 3.089 123.049 119.914 0.077 0.000 2.521 405 V HA 0.103 4.223 4.120 0.000 0.000 0.286 405 V C -1.916 174.202 176.094 0.039 0.000 1.034 405 V CA -1.532 60.803 62.300 0.058 0.000 1.045 405 V CB 0.241 32.106 31.823 0.071 0.000 0.974 405 V HN 0.466 nan 8.190 nan 0.000 0.480 406 P HA 0.132 nan 4.420 nan 0.000 0.265 406 P C -0.258 177.052 177.300 0.016 0.000 1.187 406 P CA 0.074 63.186 63.100 0.020 0.000 0.766 406 P CB 0.460 32.168 31.700 0.013 0.000 0.820 407 E N 0.000 120.208 120.200 0.013 0.000 2.725 407 E HA 0.000 4.350 4.350 0.000 0.000 0.291 407 E CA 0.000 56.406 56.400 0.009 0.000 0.976 407 E CB 0.000 29.704 29.700 0.007 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440