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 1m78_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 4.282 125.506 121.223 0.001 0.000 2.397 2 L HA 0.474 4.811 4.340 -0.004 0.000 0.271 2 L C -0.301 176.570 176.870 0.003 0.000 1.148 2 L CA -0.105 54.736 54.840 0.002 0.000 0.825 2 L CB 0.959 43.019 42.059 0.001 0.000 1.117 2 L HN 0.638 nan 8.230 nan 0.000 0.456 3 K N 2.789 123.191 120.400 0.004 0.000 2.426 3 K HA 0.546 4.863 4.320 -0.004 0.000 0.251 3 K C -2.386 174.218 176.600 0.006 0.000 0.941 3 K CA -1.629 54.661 56.287 0.006 0.000 0.808 3 K CB 1.905 34.408 32.500 0.006 0.000 1.265 3 K HN 0.382 nan 8.250 nan 0.000 0.432 4 P HA 0.182 nan 4.420 nan 0.000 0.276 4 P C -1.145 176.159 177.300 0.007 0.000 1.252 4 P CA -0.570 62.532 63.100 0.003 0.000 0.802 4 P CB 0.461 32.163 31.700 0.003 0.000 1.035 5 N N -0.201 118.497 118.700 -0.003 0.000 2.485 5 N HA 0.368 5.106 4.740 -0.004 0.000 0.243 5 N C -1.194 174.305 175.510 -0.018 0.000 0.987 5 N CA -0.331 52.727 53.050 0.013 0.000 0.940 5 N CB 0.480 38.968 38.487 0.001 0.000 1.122 5 N HN 0.069 nan 8.380 nan 0.000 0.509 6 V N 1.152 121.081 119.914 0.026 0.000 2.680 6 V HA 0.926 5.043 4.120 -0.004 0.000 0.309 6 V C -0.300 175.836 176.094 0.070 0.000 1.052 6 V CA -0.946 61.355 62.300 0.002 0.000 0.908 6 V CB 1.502 33.346 31.823 0.034 0.000 1.001 6 V HN 0.667 nan 8.190 nan 0.000 0.431 7 A N 4.381 127.208 122.820 0.011 0.000 2.515 7 A HA 0.889 5.207 4.320 -0.004 0.000 0.298 7 A C -1.078 176.612 177.584 0.176 0.000 1.059 7 A CA -0.587 51.521 52.037 0.117 0.000 0.698 7 A CB 1.328 20.397 19.000 0.115 0.000 1.289 7 A HN 0.737 nan 8.150 nan 0.000 0.404 8 I N 1.830 122.494 120.570 0.157 0.000 2.385 8 I HA 0.438 4.605 4.170 -0.004 0.000 0.294 8 I C -0.421 175.844 176.117 0.247 0.000 0.988 8 I CA -0.337 61.091 61.300 0.215 0.000 1.265 8 I CB 1.442 39.463 38.000 0.035 0.000 1.388 8 I HN 0.634 nan 8.210 nan 0.000 0.480 9 I N 7.158 127.950 120.570 0.369 0.000 2.498 9 I HA 0.662 4.829 4.170 -0.004 0.000 0.290 9 I C -1.408 174.876 176.117 0.279 0.000 1.032 9 I CA -0.462 61.037 61.300 0.331 0.000 1.073 9 I CB 1.757 40.007 38.000 0.417 0.000 1.251 9 I HN 0.381 nan 8.210 nan 0.000 0.426 10 V N 6.350 126.347 119.914 0.139 0.000 3.204 10 V HA 0.881 4.999 4.120 -0.004 0.000 0.298 10 V C -1.495 174.630 176.094 0.051 0.000 1.328 10 V CA -0.204 62.120 62.300 0.041 0.000 1.035 10 V CB 2.246 33.863 31.823 -0.343 0.000 1.095 10 V HN 0.870 nan 8.190 nan 0.000 0.442 11 A N 3.543 126.400 122.820 0.061 0.000 2.343 11 A HA 1.042 5.359 4.320 -0.004 0.000 0.316 11 A C -0.360 177.271 177.584 0.079 0.000 1.104 11 A CA 0.057 52.113 52.037 0.032 0.000 0.768 11 A CB 1.476 20.512 19.000 0.059 0.000 1.213 11 A HN 2.205 nan 8.150 nan 0.000 0.456 12 A N 1.629 124.411 122.820 -0.065 0.000 2.515 12 A HA 0.696 5.013 4.320 -0.004 0.000 0.298 12 A C -1.393 176.108 177.584 -0.138 0.000 1.059 12 A CA -0.507 51.519 52.037 -0.018 0.000 0.698 12 A CB 1.230 20.181 19.000 -0.081 0.000 1.289 12 A HN 1.488 nan 8.150 nan 0.000 0.404 13 L N 1.611 122.814 121.223 -0.034 0.000 2.276 13 L HA 0.427 4.764 4.340 -0.004 0.000 0.286 13 L C 0.152 177.044 176.870 0.036 0.000 1.061 13 L CA 0.074 54.885 54.840 -0.047 0.000 0.807 13 L CB 0.547 42.658 42.059 0.088 0.000 1.177 13 L HN 0.666 nan 8.230 nan 0.000 0.429 14 K N 6.608 127.021 120.400 0.021 0.000 2.154 14 K HA 0.320 4.638 4.320 -0.004 0.000 0.264 14 K C -1.739 174.899 176.600 0.065 0.000 1.008 14 K CA -1.303 55.010 56.287 0.043 0.000 0.937 14 K CB 0.822 33.344 32.500 0.037 0.000 1.002 14 K HN 0.498 nan 8.250 nan 0.000 0.469 15 P HA 0.026 nan 4.420 nan 0.000 0.245 15 P C 0.587 177.917 177.300 0.050 0.000 1.203 15 P CA 0.478 63.607 63.100 0.049 0.000 0.792 15 P CB 0.378 32.101 31.700 0.039 0.000 0.997 16 A N 0.666 123.537 122.820 0.085 0.000 2.119 16 A HA 0.092 4.409 4.320 -0.004 0.000 0.216 16 A C 1.225 178.919 177.584 0.183 0.000 1.152 16 A CA 0.336 52.437 52.037 0.107 0.000 0.708 16 A CB -1.087 18.026 19.000 0.188 0.000 0.805 16 A HN 0.181 nan 8.150 nan 0.000 0.460 17 L N -2.063 119.242 121.223 0.137 0.000 3.512 17 L HA -0.174 4.163 4.340 -0.004 0.000 0.446 17 L C 0.755 177.711 176.870 0.143 0.000 1.290 17 L CA -0.259 54.622 54.840 0.068 0.000 0.871 17 L CB -2.440 39.578 42.059 -0.068 0.000 1.767 17 L HN 0.436 nan 8.230 nan 0.000 0.855 18 G N 0.727 109.621 108.800 0.156 0.000 2.403 18 G HA2 0.515 4.472 3.960 -0.004 0.000 0.259 18 G HA3 0.515 4.472 3.960 -0.004 0.000 0.259 18 G C 0.809 175.676 174.900 -0.054 0.000 1.244 18 G CA 0.097 45.075 45.100 -0.204 0.000 0.849 18 G HN 0.623 nan 8.290 nan 0.000 0.532 19 I N -0.188 120.252 120.570 -0.217 0.000 4.439 19 I HA 0.580 4.747 4.170 -0.004 0.000 0.331 19 I C 0.610 176.557 176.117 -0.282 0.000 1.345 19 I CA -0.183 61.052 61.300 -0.107 0.000 1.193 19 I CB 0.867 38.850 38.000 -0.028 0.000 1.221 19 I HN 0.616 nan 8.210 nan 0.000 0.429 20 G N 0.301 108.891 108.800 -0.350 0.000 2.576 20 G HA2 0.506 4.463 3.960 -0.004 0.000 0.290 20 G HA3 0.506 4.463 3.960 -0.004 0.000 0.290 20 G C -2.570 172.215 174.900 -0.191 0.000 1.442 20 G CA -0.529 44.383 45.100 -0.314 0.000 0.792 20 G HN 0.074 nan 8.290 nan 0.000 0.491 21 Y N 0.462 120.581 120.300 -0.302 0.000 2.323 21 Y HA 0.472 5.020 4.550 -0.005 0.000 0.322 21 Y C -0.009 175.787 175.900 -0.172 0.000 1.133 21 Y CA -1.052 56.916 58.100 -0.221 0.000 1.093 21 Y CB 1.666 39.999 38.460 -0.211 0.000 1.203 21 Y HN 0.641 nan 8.280 nan 0.000 0.427 22 K N 4.361 124.367 120.400 -0.657 0.000 3.077 22 K HA -0.156 4.162 4.320 -0.004 0.000 0.264 22 K C 0.819 177.245 176.600 -0.290 0.000 1.008 22 K CA 1.464 57.432 56.287 -0.531 0.000 0.740 22 K CB -1.551 30.529 32.500 -0.700 0.000 1.273 22 K HN 1.610 nan 8.250 nan 0.000 0.477 23 G N -1.484 107.182 108.800 -0.224 0.000 2.159 23 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.256 23 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.256 23 G C 0.102 174.905 174.900 -0.161 0.000 0.977 23 G CA 0.846 45.847 45.100 -0.165 0.000 0.652 23 G HN 0.434 nan 8.290 nan 0.000 0.531 24 K N -0.964 119.325 120.400 -0.185 0.000 2.409 24 K HA 0.728 5.046 4.320 -0.004 0.000 0.252 24 K C 0.159 176.591 176.600 -0.280 0.000 1.036 24 K CA -1.136 55.032 56.287 -0.199 0.000 0.871 24 K CB 1.168 33.569 32.500 -0.165 0.000 1.374 24 K HN 0.110 nan 8.250 nan 0.000 0.459 25 M N 2.142 121.520 119.600 -0.371 0.000 2.249 25 M HA 0.202 4.680 4.480 -0.004 0.000 0.351 25 M C -1.759 174.090 176.300 -0.752 0.000 1.180 25 M CA -1.764 53.131 55.300 -0.675 0.000 1.127 25 M CB 0.868 33.034 32.600 -0.723 0.000 1.546 25 M HN 0.276 nan 8.290 nan 0.000 0.461 26 P HA 0.015 nan 4.420 nan 0.000 0.247 26 P C -1.481 175.563 177.300 -0.426 0.000 1.225 26 P CA 0.689 63.402 63.100 -0.646 0.000 0.768 26 P CB -0.247 31.138 31.700 -0.524 0.000 1.020 27 W N -2.128 119.051 121.300 -0.202 0.000 3.075 27 W HA 0.599 5.256 4.660 -0.005 0.000 0.334 27 W C -1.000 175.379 176.519 -0.233 0.000 1.243 27 W CA -1.234 55.929 57.345 -0.303 0.000 1.170 27 W CB 0.851 29.852 29.460 -0.765 0.000 1.452 27 W HN -0.494 nan 8.180 nan 0.000 0.572 28 R N 2.440 122.991 120.500 0.086 0.000 2.472 28 R HA 0.460 4.798 4.340 -0.004 0.000 0.294 28 R C -1.706 174.629 176.300 0.058 0.000 1.243 28 R CA -0.590 55.538 56.100 0.048 0.000 1.023 28 R CB 0.599 30.912 30.300 0.022 0.000 1.157 28 R HN 0.772 nan 8.270 nan 0.000 0.530 29 L N 5.229 126.478 121.223 0.043 0.000 2.295 29 L HA 0.452 4.789 4.340 -0.004 0.000 0.281 29 L C 1.459 178.365 176.870 0.059 0.000 1.018 29 L CA -0.579 54.260 54.840 -0.000 0.000 0.841 29 L CB 1.714 43.615 42.059 -0.262 0.000 1.218 29 L HN 0.457 nan 8.230 nan 0.000 0.424 30 R N 1.627 122.188 120.500 0.101 0.000 2.073 30 R HA -0.121 4.217 4.340 -0.004 0.000 0.234 30 R C 1.657 178.044 176.300 0.145 0.000 1.134 30 R CA 1.363 57.524 56.100 0.102 0.000 0.952 30 R CB -0.057 30.296 30.300 0.089 0.000 0.850 30 R HN 0.509 nan 8.270 nan 0.000 0.433 31 K N 0.387 120.912 120.400 0.209 0.000 2.097 31 K HA -0.125 4.193 4.320 -0.004 0.000 0.205 31 K C 2.137 178.946 176.600 0.349 0.000 1.050 31 K CA 0.811 57.261 56.287 0.271 0.000 0.938 31 K CB 0.007 32.678 32.500 0.284 0.000 0.718 31 K HN 0.102 nan 8.250 nan 0.000 0.442 32 E N 1.357 121.746 120.200 0.315 0.000 2.077 32 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 32 E C 1.928 178.689 176.600 0.268 0.000 0.989 32 E CA 1.099 57.654 56.400 0.258 0.000 0.800 32 E CB -0.064 29.533 29.700 -0.172 0.000 0.746 32 E HN 0.278 nan 8.360 nan 0.000 0.452 33 I N 0.609 121.286 120.570 0.179 0.000 2.208 33 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 33 I C 2.685 178.933 176.117 0.218 0.000 1.097 33 I CA 1.045 62.454 61.300 0.183 0.000 1.363 33 I CB -0.258 37.796 38.000 0.090 0.000 1.051 33 I HN 0.000 nan 8.210 nan 0.000 0.413 34 R N 0.752 121.361 120.500 0.181 0.000 2.081 34 R HA -0.242 4.095 4.340 -0.004 0.000 0.235 34 R C 2.327 178.706 176.300 0.131 0.000 1.131 34 R CA 1.770 57.951 56.100 0.135 0.000 0.960 34 R CB -1.170 29.201 30.300 0.119 0.000 0.856 34 R HN 0.453 nan 8.270 nan 0.000 0.436 35 Y N -0.143 120.185 120.300 0.047 0.000 2.128 35 Y HA -0.255 4.292 4.550 -0.005 0.000 0.284 35 Y C 1.940 177.804 175.900 -0.059 0.000 1.154 35 Y CA 2.219 60.271 58.100 -0.080 0.000 1.149 35 Y CB -0.608 37.712 38.460 -0.234 0.000 0.976 35 Y HN 0.167 nan 8.280 nan 0.000 0.505 36 F N 1.326 121.271 119.950 -0.009 0.000 2.091 36 F HA -0.264 4.260 4.527 -0.005 0.000 0.299 36 F C 2.567 178.239 175.800 -0.212 0.000 1.103 36 F CA 2.449 60.368 58.000 -0.134 0.000 1.228 36 F CB -0.487 38.517 39.000 0.007 0.000 0.984 36 F HN 0.018 nan 8.300 nan 0.000 0.477 37 K N 0.233 120.498 120.400 -0.225 0.000 2.002 37 K HA -0.220 4.097 4.320 -0.004 0.000 0.209 37 K C 1.772 178.162 176.600 -0.351 0.000 1.048 37 K CA 2.099 58.196 56.287 -0.317 0.000 0.930 37 K CB -0.431 32.020 32.500 -0.081 0.000 0.714 37 K HN 0.257 nan 8.250 nan 0.000 0.438 38 D N 0.417 120.656 120.400 -0.268 0.000 2.092 38 D HA -0.161 4.477 4.640 -0.004 0.000 0.193 38 D C 2.018 178.108 176.300 -0.350 0.000 0.994 38 D CA 1.341 55.190 54.000 -0.252 0.000 0.828 38 D CB -0.382 40.315 40.800 -0.172 0.000 0.963 38 D HN 0.072 nan 8.370 nan 0.000 0.450 39 V N 1.126 120.716 119.914 -0.539 0.000 2.427 39 V HA -0.195 3.922 4.120 -0.004 0.000 0.248 39 V C 2.622 178.320 176.094 -0.659 0.000 1.051 39 V CA 2.126 64.095 62.300 -0.552 0.000 1.048 39 V CB -0.950 30.420 31.823 -0.754 0.000 0.666 39 V HN 0.385 nan 8.190 nan 0.000 0.456 40 T N -3.583 110.439 114.554 -0.887 0.000 3.055 40 T HA -0.110 4.238 4.350 -0.004 0.000 0.265 40 T C 1.639 176.080 174.700 -0.431 0.000 1.111 40 T CA 1.598 63.084 62.100 -1.024 0.000 1.118 40 T CB -0.226 67.978 68.868 -1.107 0.000 0.909 40 T HN 0.443 nan 8.240 nan 0.000 0.501 41 T N 0.725 115.076 114.554 -0.339 0.000 2.983 41 T HA 0.191 4.538 4.350 -0.004 0.000 0.250 41 T C 1.010 175.647 174.700 -0.104 0.000 1.037 41 T CA -0.184 61.813 62.100 -0.171 0.000 1.142 41 T CB -0.084 68.691 68.868 -0.154 0.000 0.876 41 T HN 0.371 nan 8.240 nan 0.000 0.455 42 R N 3.053 123.479 120.500 -0.124 0.000 2.585 42 R HA 0.128 4.466 4.340 -0.004 0.000 0.275 42 R C -0.251 176.021 176.300 -0.048 0.000 1.018 42 R CA 0.584 56.634 56.100 -0.082 0.000 1.072 42 R CB 0.238 30.477 30.300 -0.101 0.000 0.953 42 R HN 0.348 nan 8.270 nan 0.000 0.419 43 T N -0.499 114.029 114.554 -0.043 0.000 2.907 43 T HA 0.210 4.557 4.350 -0.004 0.000 0.290 43 T C 1.070 175.742 174.700 -0.047 0.000 1.066 43 T CA -0.311 61.767 62.100 -0.038 0.000 1.012 43 T CB 1.715 70.570 68.868 -0.022 0.000 1.184 43 T HN 0.623 nan 8.240 nan 0.000 0.522 44 T N -2.028 112.497 114.554 -0.049 0.000 3.067 44 T HA 0.191 4.538 4.350 -0.004 0.000 0.261 44 T C 0.500 175.181 174.700 -0.032 0.000 1.110 44 T CA 0.134 62.206 62.100 -0.046 0.000 1.113 44 T CB -0.524 68.313 68.868 -0.053 0.000 0.917 44 T HN 0.919 nan 8.240 nan 0.000 0.499 45 K N 0.421 120.805 120.400 -0.027 0.000 2.508 45 K HA 0.686 5.004 4.320 -0.004 0.000 0.260 45 K C -3.552 173.038 176.600 -0.017 0.000 0.949 45 K CA -2.576 53.699 56.287 -0.019 0.000 0.834 45 K CB 1.422 33.912 32.500 -0.017 0.000 1.365 45 K HN -0.190 nan 8.250 nan 0.000 0.437 46 P HA 0.069 nan 4.420 nan 0.000 0.271 46 P C -0.783 176.511 177.300 -0.009 0.000 1.233 46 P CA -0.187 62.907 63.100 -0.011 0.000 0.789 46 P CB 0.202 31.896 31.700 -0.009 0.000 0.951 47 N N -2.051 116.645 118.700 -0.007 0.000 2.735 47 N HA -0.128 4.609 4.740 -0.004 0.000 0.248 47 N C -0.164 175.343 175.510 -0.005 0.000 1.083 47 N CA 1.532 54.579 53.050 -0.005 0.000 0.703 47 N CB -1.939 36.546 38.487 -0.004 0.000 1.005 47 N HN 0.694 nan 8.380 nan 0.000 0.550 48 T N -2.731 111.820 114.554 -0.006 0.000 2.865 48 T HA 0.842 5.189 4.350 -0.004 0.000 0.294 48 T C -0.053 174.647 174.700 -0.000 0.000 1.119 48 T CA -0.985 61.113 62.100 -0.004 0.000 1.007 48 T CB 3.243 72.106 68.868 -0.008 0.000 1.225 48 T HN 0.505 nan 8.240 nan 0.000 0.515 49 R N 0.274 120.778 120.500 0.006 0.000 2.747 49 R HA 0.654 4.992 4.340 -0.004 0.000 0.272 49 R C -1.448 174.872 176.300 0.033 0.000 1.032 49 R CA -1.047 55.062 56.100 0.015 0.000 0.896 49 R CB 0.749 31.059 30.300 0.017 0.000 1.253 49 R HN 0.521 nan 8.270 nan 0.000 0.461 50 N N -0.762 117.973 118.700 0.059 0.000 2.518 50 N HA 0.670 5.407 4.740 -0.004 0.000 0.284 50 N C -1.159 174.416 175.510 0.107 0.000 1.230 50 N CA -0.476 52.638 53.050 0.108 0.000 0.941 50 N CB 1.937 40.558 38.487 0.223 0.000 1.219 50 N HN 0.715 nan 8.380 nan 0.000 0.560 51 A N -0.132 122.766 122.820 0.130 0.000 2.356 51 A HA 0.675 4.992 4.320 -0.004 0.000 0.323 51 A C -0.564 177.137 177.584 0.196 0.000 1.119 51 A CA -0.645 51.465 52.037 0.121 0.000 0.790 51 A CB 0.786 19.835 19.000 0.080 0.000 1.273 51 A HN 0.404 nan 8.150 nan 0.000 0.452 52 V N -0.047 119.972 119.914 0.175 0.000 2.540 52 V HA 0.766 4.883 4.120 -0.004 0.000 0.302 52 V C -0.563 175.634 176.094 0.171 0.000 1.035 52 V CA -0.555 61.877 62.300 0.220 0.000 0.873 52 V CB 0.962 32.916 31.823 0.219 0.000 0.992 52 V HN 0.670 nan 8.190 nan 0.000 0.428 53 I N 6.468 127.138 120.570 0.168 0.000 2.404 53 I HA 0.692 4.859 4.170 -0.004 0.000 0.293 53 I C -0.005 176.174 176.117 0.104 0.000 0.992 53 I CA -0.544 60.822 61.300 0.111 0.000 1.149 53 I CB 1.893 39.946 38.000 0.090 0.000 1.315 53 I HN 0.893 nan 8.210 nan 0.000 0.446 54 M N 4.096 123.742 119.600 0.076 0.000 2.618 54 M HA 0.742 5.219 4.480 -0.004 0.000 0.281 54 M C -0.620 175.692 176.300 0.021 0.000 1.267 54 M CA -0.672 54.659 55.300 0.052 0.000 0.845 54 M CB 2.023 34.702 32.600 0.132 0.000 1.732 54 M HN 0.477 nan 8.290 nan 0.000 0.461 55 G N 0.620 109.410 108.800 -0.016 0.000 2.537 55 G HA2 0.328 4.285 3.960 -0.004 0.000 0.273 55 G HA3 0.328 4.285 3.960 -0.004 0.000 0.273 55 G C 0.250 175.163 174.900 0.022 0.000 1.189 55 G CA -0.628 44.454 45.100 -0.030 0.000 0.881 55 G HN 1.004 nan 8.290 nan 0.000 0.535 56 R N 0.094 120.579 120.500 -0.025 0.000 2.091 56 R HA -0.116 4.222 4.340 -0.004 0.000 0.238 56 R C 2.267 178.627 176.300 0.100 0.000 1.136 56 R CA 1.770 57.883 56.100 0.023 0.000 0.959 56 R CB -0.228 30.000 30.300 -0.120 0.000 0.856 56 R HN 0.596 nan 8.270 nan 0.000 0.437 57 K N -0.848 119.566 120.400 0.024 0.000 2.057 57 K HA -0.079 4.238 4.320 -0.004 0.000 0.207 57 K C 2.062 178.677 176.600 0.026 0.000 1.049 57 K CA 1.936 58.230 56.287 0.012 0.000 0.931 57 K CB -0.113 32.367 32.500 -0.034 0.000 0.714 57 K HN 0.199 nan 8.250 nan 0.000 0.440 58 T N 0.833 115.406 114.554 0.032 0.000 2.777 58 T HA -0.177 4.170 4.350 -0.004 0.000 0.266 58 T C 1.222 175.990 174.700 0.113 0.000 1.040 58 T CA 0.944 63.061 62.100 0.028 0.000 1.141 58 T CB -0.254 68.613 68.868 -0.001 0.000 0.868 58 T HN 0.460 nan 8.240 nan 0.000 0.444 59 W N 2.304 123.601 121.300 -0.005 0.000 2.335 59 W HA -0.159 4.498 4.660 -0.004 0.000 0.311 59 W C 1.617 178.154 176.519 0.029 0.000 1.213 59 W CA 1.381 58.746 57.345 0.033 0.000 1.274 59 W CB -0.214 29.282 29.460 0.059 0.000 1.148 59 W HN 0.386 nan 8.180 nan 0.000 0.498 60 E N 0.180 120.445 120.200 0.108 0.000 2.338 60 E HA -0.177 4.171 4.350 -0.004 0.000 0.197 60 E C 2.245 178.791 176.600 -0.090 0.000 1.007 60 E CA 1.494 57.879 56.400 -0.025 0.000 0.849 60 E CB -0.179 29.563 29.700 0.070 0.000 0.774 60 E HN 0.236 nan 8.360 nan 0.000 0.506 61 S N 0.327 115.981 115.700 -0.077 0.000 2.522 61 S HA 0.004 4.471 4.470 -0.004 0.000 0.227 61 S C 0.884 175.419 174.600 -0.110 0.000 0.986 61 S CA -0.024 58.123 58.200 -0.088 0.000 0.929 61 S CB -0.210 62.939 63.200 -0.085 0.000 0.769 61 S HN 0.052 nan 8.310 nan 0.000 0.529 62 I N 3.090 123.562 120.570 -0.162 0.000 2.371 62 I HA 0.338 4.505 4.170 -0.004 0.000 0.290 62 I C -2.508 173.519 176.117 -0.151 0.000 1.028 62 I CA -2.716 58.490 61.300 -0.158 0.000 1.345 62 I CB 0.836 38.697 38.000 -0.232 0.000 1.407 62 I HN -0.035 nan 8.210 nan 0.000 0.501 63 P HA -0.041 nan 4.420 nan 0.000 0.265 63 P C 0.359 177.629 177.300 -0.051 0.000 1.193 63 P CA -0.202 62.918 63.100 0.033 0.000 0.765 63 P CB 0.462 32.313 31.700 0.252 0.000 0.823 64 Q N 4.337 124.067 119.800 -0.116 0.000 2.248 64 Q HA -0.247 4.090 4.340 -0.004 0.000 0.208 64 Q C 1.196 177.090 176.000 -0.177 0.000 0.984 64 Q CA 1.339 57.050 55.803 -0.153 0.000 0.875 64 Q CB -0.414 28.264 28.738 -0.101 0.000 0.910 64 Q HN 0.360 nan 8.270 nan 0.000 0.433 65 K N -0.194 120.046 120.400 -0.267 0.000 2.365 65 K HA -0.031 4.286 4.320 -0.004 0.000 0.197 65 K C 0.601 176.871 176.600 -0.550 0.000 1.042 65 K CA 0.553 56.575 56.287 -0.441 0.000 0.987 65 K CB 0.043 32.170 32.500 -0.622 0.000 0.779 65 K HN 0.278 nan 8.250 nan 0.000 0.484 66 F N 2.500 122.398 119.950 -0.087 0.000 2.664 66 F HA 0.240 4.764 4.527 -0.005 0.000 0.303 66 F C 0.683 176.420 175.800 -0.105 0.000 1.092 66 F CA -0.653 57.301 58.000 -0.078 0.000 1.305 66 F CB 0.284 39.243 39.000 -0.068 0.000 1.054 66 F HN -0.004 nan 8.300 nan 0.000 0.565 67 R N 0.646 121.115 120.500 -0.051 0.000 2.803 67 R HA 0.593 4.930 4.340 -0.004 0.000 0.276 67 R C -3.021 173.293 176.300 0.023 0.000 0.978 67 R CA -1.843 54.183 56.100 -0.123 0.000 0.939 67 R CB 0.794 30.712 30.300 -0.637 0.000 1.179 67 R HN -0.192 nan 8.270 nan 0.000 0.472 68 P HA 0.109 nan 4.420 nan 0.000 0.274 68 P C -0.224 177.187 177.300 0.184 0.000 1.246 68 P CA -0.536 62.746 63.100 0.303 0.000 0.795 68 P CB 0.752 32.654 31.700 0.336 0.000 1.006 69 L N 2.398 123.750 121.223 0.215 0.000 2.534 69 L HA 0.119 4.456 4.340 -0.004 0.000 0.271 69 L C -1.643 175.294 176.870 0.112 0.000 1.178 69 L CA -1.556 53.376 54.840 0.153 0.000 0.907 69 L CB -0.365 41.798 42.059 0.174 0.000 1.164 69 L HN 0.274 nan 8.230 nan 0.000 0.482 70 P HA 0.044 nan 4.420 nan 0.000 0.272 70 P C -0.341 176.978 177.300 0.032 0.000 1.223 70 P CA -0.048 63.088 63.100 0.059 0.000 0.784 70 P CB 0.629 32.362 31.700 0.054 0.000 0.923 71 D N -1.432 118.984 120.400 0.027 0.000 3.079 71 D HA -0.175 4.462 4.640 -0.004 0.000 0.214 71 D C 0.004 176.311 176.300 0.012 0.000 1.145 71 D CA 1.200 55.206 54.000 0.011 0.000 0.958 71 D CB -1.044 39.752 40.800 -0.007 0.000 1.117 71 D HN 0.558 nan 8.370 nan 0.000 0.416 72 R N -0.541 119.978 120.500 0.031 0.000 2.771 72 R HA 0.584 4.922 4.340 -0.004 0.000 0.274 72 R C -0.702 175.636 176.300 0.064 0.000 0.987 72 R CA -0.972 55.154 56.100 0.043 0.000 0.908 72 R CB 1.696 32.020 30.300 0.040 0.000 1.213 72 R HN -0.024 nan 8.270 nan 0.000 0.468 73 L N 1.846 123.107 121.223 0.063 0.000 2.319 73 L HA 0.287 4.624 4.340 -0.004 0.000 0.280 73 L C -0.751 176.166 176.870 0.078 0.000 1.099 73 L CA 0.382 55.256 54.840 0.057 0.000 0.828 73 L CB 0.507 42.591 42.059 0.043 0.000 1.150 73 L HN 0.506 nan 8.230 nan 0.000 0.442 74 N N 6.714 125.460 118.700 0.078 0.000 2.425 74 N HA 0.432 5.169 4.740 -0.004 0.000 0.268 74 N C -1.080 174.432 175.510 0.003 0.000 0.991 74 N CA -0.452 52.653 53.050 0.092 0.000 0.931 74 N CB 1.527 40.122 38.487 0.180 0.000 1.130 74 N HN 0.523 nan 8.380 nan 0.000 0.493 75 I N 3.442 124.022 120.570 0.017 0.000 2.406 75 I HA 0.409 4.577 4.170 -0.004 0.000 0.290 75 I C -0.703 175.396 176.117 -0.030 0.000 0.999 75 I CA -0.751 60.540 61.300 -0.014 0.000 1.124 75 I CB 1.474 39.486 38.000 0.021 0.000 1.289 75 I HN 0.276 nan 8.210 nan 0.000 0.441 76 I N 6.871 127.392 120.570 -0.082 0.000 2.433 76 I HA 0.404 4.572 4.170 -0.004 0.000 0.292 76 I C -0.449 175.686 176.117 0.031 0.000 1.001 76 I CA -0.252 60.994 61.300 -0.090 0.000 1.119 76 I CB 1.708 39.496 38.000 -0.353 0.000 1.289 76 I HN 0.324 nan 8.210 nan 0.000 0.438 77 L N 4.809 126.030 121.223 -0.003 0.000 2.309 77 L HA 0.711 5.049 4.340 -0.004 0.000 0.282 77 L C 0.013 176.752 176.870 -0.218 0.000 1.036 77 L CA -0.241 54.579 54.840 -0.034 0.000 0.806 77 L CB 1.672 43.710 42.059 -0.035 0.000 1.220 77 L HN 0.674 nan 8.230 nan 0.000 0.429 78 S N 1.934 117.412 115.700 -0.370 0.000 2.543 78 S HA 0.386 4.853 4.470 -0.004 0.000 0.271 78 S C 0.349 174.725 174.600 -0.373 0.000 1.148 78 S CA -0.775 57.040 58.200 -0.641 0.000 0.914 78 S CB 1.584 63.888 63.200 -1.493 0.000 1.096 78 S HN 0.689 nan 8.310 nan 0.000 0.471 79 R N 1.933 122.284 120.500 -0.250 0.000 2.316 79 R HA 0.081 4.418 4.340 -0.004 0.000 0.202 79 R C 1.156 177.383 176.300 -0.122 0.000 1.029 79 R CA 0.883 56.901 56.100 -0.136 0.000 1.018 79 R CB -0.113 30.132 30.300 -0.093 0.000 0.888 79 R HN 0.473 nan 8.270 nan 0.000 0.471 80 S N -0.452 115.134 115.700 -0.190 0.000 2.548 80 S HA 0.108 4.576 4.470 -0.004 0.000 0.215 80 S C -0.290 174.326 174.600 0.027 0.000 0.976 80 S CA 0.047 58.188 58.200 -0.098 0.000 0.908 80 S CB 0.133 63.267 63.200 -0.110 0.000 0.781 80 S HN 0.124 nan 8.310 nan 0.000 0.519 81 Y N 2.391 122.656 120.300 -0.059 0.000 2.316 81 Y HA 0.487 5.034 4.550 -0.005 0.000 0.324 81 Y C 0.845 176.741 175.900 -0.007 0.000 1.267 81 Y CA -1.624 56.451 58.100 -0.042 0.000 1.311 81 Y CB 0.321 38.714 38.460 -0.111 0.000 1.267 81 Y HN -0.031 nan 8.280 nan 0.000 0.516 82 E N 0.854 121.174 120.200 0.200 0.000 2.204 82 E HA 0.196 4.543 4.350 -0.004 0.000 0.276 82 E C -0.852 175.798 176.600 0.083 0.000 0.974 82 E CA -0.822 55.638 56.400 0.101 0.000 0.815 82 E CB 0.900 30.635 29.700 0.060 0.000 1.119 82 E HN 0.630 nan 8.360 nan 0.000 0.393 83 N N 2.084 120.818 118.700 0.057 0.000 2.440 83 N HA 0.001 4.738 4.740 -0.004 0.000 0.265 83 N C -0.154 175.356 175.510 0.000 0.000 1.239 83 N CA 0.692 53.763 53.050 0.035 0.000 0.909 83 N CB 0.578 39.079 38.487 0.024 0.000 1.066 83 N HN 0.347 nan 8.380 nan 0.000 0.474 84 E N 3.036 123.221 120.200 -0.026 0.000 2.354 84 E HA 0.242 4.590 4.350 -0.004 0.000 0.283 84 E C -1.391 175.135 176.600 -0.125 0.000 0.938 84 E CA -0.618 55.734 56.400 -0.081 0.000 0.777 84 E CB 1.390 31.014 29.700 -0.127 0.000 1.222 84 E HN 0.390 nan 8.360 nan 0.000 0.423 85 I N 6.307 126.813 120.570 -0.106 0.000 2.301 85 I HA 0.167 4.334 4.170 -0.004 0.000 0.292 85 I C 1.195 177.224 176.117 -0.146 0.000 1.046 85 I CA -0.137 61.097 61.300 -0.111 0.000 1.282 85 I CB 0.734 38.694 38.000 -0.067 0.000 1.409 85 I HN 0.681 nan 8.210 nan 0.000 0.484 86 I N 4.672 125.120 120.570 -0.204 0.000 2.162 86 I HA -0.168 3.999 4.170 -0.004 0.000 0.238 86 I C 0.643 176.689 176.117 -0.119 0.000 1.076 86 I CA 1.400 62.573 61.300 -0.211 0.000 1.353 86 I CB 0.005 37.823 38.000 -0.304 0.000 1.063 86 I HN 0.735 nan 8.210 nan 0.000 0.408 87 D N -2.370 117.974 120.400 -0.095 0.000 2.921 87 D HA 0.035 4.673 4.640 -0.004 0.000 0.329 87 D C 0.136 176.413 176.300 -0.039 0.000 1.293 87 D CA -0.533 53.436 54.000 -0.052 0.000 0.964 87 D CB 0.140 40.919 40.800 -0.035 0.000 1.435 87 D HN -0.155 nan 8.370 nan 0.000 0.548 88 D N -1.550 118.838 120.400 -0.020 0.000 2.310 88 D HA -0.027 4.611 4.640 -0.004 0.000 0.212 88 D C 0.604 176.904 176.300 -0.001 0.000 0.965 88 D CA 1.242 55.236 54.000 -0.011 0.000 0.879 88 D CB -0.074 40.723 40.800 -0.005 0.000 0.921 88 D HN 0.421 nan 8.370 nan 0.000 0.510 89 N N -1.403 117.300 118.700 0.006 0.000 2.250 89 N HA 0.245 4.982 4.740 -0.004 0.000 0.190 89 N C -0.333 175.191 175.510 0.023 0.000 1.116 89 N CA -0.019 53.048 53.050 0.029 0.000 0.881 89 N CB 1.382 39.902 38.487 0.055 0.000 1.006 89 N HN 0.094 nan 8.380 nan 0.000 0.491 90 I N 1.374 121.930 120.570 -0.023 0.000 2.533 90 I HA 0.427 4.594 4.170 -0.004 0.000 0.290 90 I C -1.125 174.913 176.117 -0.132 0.000 1.056 90 I CA -0.615 60.634 61.300 -0.084 0.000 1.057 90 I CB 2.356 40.292 38.000 -0.106 0.000 1.240 90 I HN -0.169 nan 8.210 nan 0.000 0.423 91 I N 4.509 125.004 120.570 -0.126 0.000 2.647 91 I HA 0.374 4.542 4.170 -0.004 0.000 0.295 91 I C -0.688 175.398 176.117 -0.051 0.000 1.078 91 I CA -0.577 60.658 61.300 -0.108 0.000 1.048 91 I CB 2.377 40.347 38.000 -0.050 0.000 1.239 91 I HN 0.523 nan 8.210 nan 0.000 0.421 92 H N 3.641 122.560 119.070 -0.252 0.000 2.457 92 H HA 0.727 5.280 4.556 -0.004 0.000 0.335 92 H C -0.589 174.687 175.328 -0.087 0.000 1.115 92 H CA -0.862 55.002 56.048 -0.305 0.000 1.219 92 H CB 2.086 31.436 29.762 -0.686 0.000 1.471 92 H HN 0.682 nan 8.280 nan 0.000 0.491 93 A N 1.463 124.370 122.820 0.144 0.000 2.414 93 A HA 0.282 4.600 4.320 -0.004 0.000 0.306 93 A C 0.608 178.272 177.584 0.134 0.000 1.054 93 A CA -0.646 51.454 52.037 0.106 0.000 0.724 93 A CB 1.250 20.285 19.000 0.058 0.000 1.267 93 A HN 0.771 nan 8.150 nan 0.000 0.418 94 S N 0.223 115.977 115.700 0.091 0.000 2.548 94 S HA 0.330 4.797 4.470 -0.004 0.000 0.215 94 S C 0.578 175.189 174.600 0.017 0.000 0.976 94 S CA 0.620 58.855 58.200 0.058 0.000 0.908 94 S CB -0.518 62.718 63.200 0.059 0.000 0.781 94 S HN 1.931 nan 8.310 nan 0.000 0.519 95 S N -0.574 115.138 115.700 0.019 0.000 2.565 95 S HA 0.570 5.038 4.470 -0.004 0.000 0.269 95 S C 0.447 175.055 174.600 0.014 0.000 1.153 95 S CA -0.945 57.261 58.200 0.009 0.000 0.835 95 S CB 0.198 63.404 63.200 0.011 0.000 1.122 95 S HN 0.065 nan 8.310 nan 0.000 0.462 96 I N 1.123 121.701 120.570 0.012 0.000 2.208 96 I HA -0.201 3.966 4.170 -0.004 0.000 0.245 96 I C 2.366 178.495 176.117 0.021 0.000 1.097 96 I CA 1.702 63.014 61.300 0.019 0.000 1.363 96 I CB -0.477 37.537 38.000 0.023 0.000 1.051 96 I HN 0.719 nan 8.210 nan 0.000 0.413 97 E N 0.636 120.847 120.200 0.018 0.000 2.085 97 E HA -0.171 4.176 4.350 -0.004 0.000 0.194 97 E C 2.322 178.932 176.600 0.017 0.000 0.994 97 E CA 1.399 57.809 56.400 0.017 0.000 0.801 97 E CB -0.297 29.412 29.700 0.014 0.000 0.743 97 E HN 0.275 nan 8.360 nan 0.000 0.453 98 S N 0.172 115.883 115.700 0.018 0.000 2.368 98 S HA -0.172 4.296 4.470 -0.004 0.000 0.224 98 S C 2.083 176.695 174.600 0.020 0.000 1.029 98 S CA 1.225 59.436 58.200 0.019 0.000 0.988 98 S CB -0.429 62.785 63.200 0.023 0.000 0.838 98 S HN 0.478 nan 8.310 nan 0.000 0.462 99 S N 1.951 117.665 115.700 0.024 0.000 2.383 99 S HA -0.027 4.440 4.470 -0.004 0.000 0.229 99 S C 1.693 176.308 174.600 0.025 0.000 1.030 99 S CA 0.984 59.200 58.200 0.026 0.000 1.002 99 S CB -0.679 62.539 63.200 0.030 0.000 0.829 99 S HN 0.459 nan 8.310 nan 0.000 0.467 100 L N 1.072 122.309 121.223 0.024 0.000 2.478 100 L HA 0.164 4.501 4.340 -0.004 0.000 0.223 100 L C 1.704 178.584 176.870 0.016 0.000 1.140 100 L CA 0.698 55.551 54.840 0.022 0.000 0.842 100 L CB -0.563 41.510 42.059 0.023 0.000 0.953 100 L HN 0.389 nan 8.230 nan 0.000 0.452 101 N N -0.681 118.028 118.700 0.014 0.000 2.280 101 N HA 0.133 4.871 4.740 -0.004 0.000 0.192 101 N C 0.773 176.288 175.510 0.009 0.000 1.109 101 N CA -0.006 53.050 53.050 0.011 0.000 0.855 101 N CB 0.485 38.977 38.487 0.010 0.000 0.974 101 N HN 0.223 nan 8.380 nan 0.000 0.482 102 L N 0.994 122.224 121.223 0.011 0.000 3.110 102 L HA 0.228 4.566 4.340 -0.004 0.000 0.266 102 L C 0.336 177.212 176.870 0.009 0.000 1.257 102 L CA -0.139 54.706 54.840 0.008 0.000 1.038 102 L CB 0.838 42.901 42.059 0.008 0.000 1.395 102 L HN 0.063 nan 8.230 nan 0.000 0.566 103 V N -4.578 115.342 119.914 0.011 0.000 2.915 103 V HA 0.177 4.294 4.120 -0.004 0.000 0.364 103 V C 1.474 177.573 176.094 0.007 0.000 1.354 103 V CA 0.345 62.653 62.300 0.012 0.000 1.213 103 V CB 0.201 32.033 31.823 0.016 0.000 1.268 103 V HN 0.326 nan 8.190 nan 0.000 0.557 104 S N -0.433 115.270 115.700 0.005 0.000 2.481 104 S HA -0.078 4.390 4.470 -0.004 0.000 0.231 104 S C 0.917 175.518 174.600 0.001 0.000 0.996 104 S CA 1.231 59.432 58.200 0.002 0.000 0.942 104 S CB -0.302 62.898 63.200 0.001 0.000 0.768 104 S HN 0.609 nan 8.310 nan 0.000 0.520 105 D N 1.488 121.889 120.400 0.003 0.000 2.368 105 D HA 0.260 4.898 4.640 -0.004 0.000 0.218 105 D C 0.616 176.918 176.300 0.004 0.000 1.112 105 D CA 0.061 54.062 54.000 0.002 0.000 0.834 105 D CB 0.824 41.625 40.800 0.002 0.000 0.953 105 D HN 0.528 nan 8.370 nan 0.000 0.505 106 V N -2.653 117.265 119.914 0.005 0.000 3.166 106 V HA 0.464 4.581 4.120 -0.004 0.000 0.317 106 V C 1.155 177.248 176.094 -0.002 0.000 1.136 106 V CA -0.788 61.517 62.300 0.008 0.000 1.035 106 V CB 2.638 34.474 31.823 0.021 0.000 1.110 106 V HN -0.211 nan 8.190 nan 0.000 0.450 107 E N 0.475 120.673 120.200 -0.003 0.000 2.035 107 E HA 0.233 4.581 4.350 -0.004 0.000 0.191 107 E C 0.889 177.464 176.600 -0.042 0.000 0.966 107 E CA 0.163 56.551 56.400 -0.020 0.000 0.823 107 E CB 0.402 30.090 29.700 -0.021 0.000 0.791 107 E HN 0.699 nan 8.360 nan 0.000 0.459 108 R N -0.269 120.202 120.500 -0.047 0.000 2.873 108 R HA 0.535 4.872 4.340 -0.004 0.000 0.264 108 R C -1.370 174.842 176.300 -0.147 0.000 1.026 108 R CA -0.865 55.142 56.100 -0.155 0.000 1.002 108 R CB 2.410 32.540 30.300 -0.285 0.000 1.174 108 R HN -0.013 nan 8.270 nan 0.000 0.488 109 V N 2.452 122.213 119.914 -0.256 0.000 2.487 109 V HA 0.454 4.571 4.120 -0.004 0.000 0.298 109 V C -1.099 174.827 176.094 -0.281 0.000 1.028 109 V CA -0.613 61.608 62.300 -0.133 0.000 0.860 109 V CB 1.377 33.178 31.823 -0.037 0.000 0.991 109 V HN 0.507 nan 8.190 nan 0.000 0.427 110 F N 4.449 124.466 119.950 0.112 0.000 2.467 110 F HA 0.608 5.133 4.527 -0.003 0.000 0.336 110 F C 0.183 176.082 175.800 0.165 0.000 1.123 110 F CA -0.596 57.494 58.000 0.150 0.000 0.964 110 F CB 1.657 40.740 39.000 0.137 0.000 1.136 110 F HN 0.260 nan 8.300 nan 0.000 0.447 111 I N 5.302 126.081 120.570 0.349 0.000 2.325 111 I HA 0.236 4.404 4.170 -0.004 0.000 0.291 111 I C 0.895 177.239 176.117 0.378 0.000 1.019 111 I CA -0.136 61.335 61.300 0.285 0.000 1.302 111 I CB 1.045 39.197 38.000 0.253 0.000 1.401 111 I HN 0.652 nan 8.210 nan 0.000 0.485 112 I N 3.000 123.734 120.570 0.274 0.000 3.941 112 I HA 0.664 4.832 4.170 -0.004 0.000 0.335 112 I C 0.586 176.717 176.117 0.023 0.000 1.402 112 I CA -0.238 61.238 61.300 0.293 0.000 1.112 112 I CB 0.094 38.339 38.000 0.408 0.000 1.043 112 I HN 0.683 nan 8.210 nan 0.000 0.395 113 G N 0.229 108.793 108.800 -0.392 0.000 2.381 113 G HA2 0.240 4.198 3.960 -0.004 0.000 0.672 113 G HA3 0.240 4.198 3.960 -0.004 0.000 0.672 113 G C -0.337 174.298 174.900 -0.442 0.000 1.324 113 G CA -0.571 44.018 45.100 -0.851 0.000 0.975 113 G HN 0.501 nan 8.290 nan 0.000 0.593 114 G N -1.095 107.496 108.800 -0.348 0.000 2.695 114 G HA2 0.716 4.673 3.960 -0.004 0.000 0.213 114 G HA3 0.716 4.673 3.960 -0.004 0.000 0.213 114 G C 1.667 176.364 174.900 -0.338 0.000 1.406 114 G CA 1.294 46.188 45.100 -0.343 0.000 1.049 114 G HN 1.982 nan 8.290 nan 0.000 0.573 115 A N -0.768 122.017 122.820 -0.058 0.000 1.873 115 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 115 A C 2.120 179.754 177.584 0.082 0.000 1.193 115 A CA 2.466 54.558 52.037 0.091 0.000 0.629 115 A CB -0.859 18.178 19.000 0.062 0.000 0.826 115 A HN 0.734 nan 8.150 nan 0.000 0.447 116 E N -0.555 119.652 120.200 0.011 0.000 2.058 116 E HA -0.193 4.154 4.350 -0.004 0.000 0.194 116 E C 1.920 178.538 176.600 0.031 0.000 0.997 116 E CA 1.457 57.871 56.400 0.023 0.000 0.801 116 E CB -0.160 29.535 29.700 -0.007 0.000 0.746 116 E HN 0.533 nan 8.360 nan 0.000 0.450 117 I N 0.582 121.130 120.570 -0.037 0.000 2.179 117 I HA -0.266 3.901 4.170 -0.004 0.000 0.242 117 I C 2.231 178.396 176.117 0.080 0.000 1.088 117 I CA 1.356 62.640 61.300 -0.027 0.000 1.357 117 I CB -1.481 36.449 38.000 -0.117 0.000 1.051 117 I HN 0.226 nan 8.210 nan 0.000 0.409 118 Y N 1.737 122.115 120.300 0.130 0.000 2.114 118 Y HA -0.245 4.302 4.550 -0.005 0.000 0.282 118 Y C 2.514 178.567 175.900 0.256 0.000 1.165 118 Y CA 1.344 59.579 58.100 0.225 0.000 1.148 118 Y CB -1.356 37.300 38.460 0.327 0.000 0.972 118 Y HN 0.298 nan 8.280 nan 0.000 0.504 119 N N 0.088 119.016 118.700 0.381 0.000 2.309 119 N HA -0.125 4.612 4.740 -0.004 0.000 0.182 119 N C 1.544 177.162 175.510 0.181 0.000 1.018 119 N CA 1.214 54.432 53.050 0.280 0.000 0.876 119 N CB -0.268 38.343 38.487 0.207 0.000 0.972 119 N HN 0.558 nan 8.380 nan 0.000 0.434 120 E N -0.053 120.232 120.200 0.141 0.000 2.170 120 E HA 0.085 4.433 4.350 -0.004 0.000 0.191 120 E C 1.580 178.233 176.600 0.089 0.000 0.981 120 E CA 0.324 56.780 56.400 0.094 0.000 0.830 120 E CB 0.164 29.901 29.700 0.063 0.000 0.775 120 E HN 0.235 nan 8.360 nan 0.000 0.470 121 L N 0.302 121.590 121.223 0.109 0.000 2.416 121 L HA 0.023 4.361 4.340 -0.004 0.000 0.216 121 L C 2.124 179.027 176.870 0.055 0.000 1.098 121 L CA -0.145 54.747 54.840 0.086 0.000 0.840 121 L CB 0.137 42.261 42.059 0.108 0.000 0.981 121 L HN 0.142 nan 8.230 nan 0.000 0.462 122 I N 0.646 121.226 120.570 0.016 0.000 2.315 122 I HA -0.327 3.841 4.170 -0.004 0.000 0.251 122 I C 1.431 177.584 176.117 0.060 0.000 1.125 122 I CA 1.911 63.150 61.300 -0.102 0.000 1.392 122 I CB -0.257 37.550 38.000 -0.321 0.000 1.065 122 I HN 0.291 nan 8.210 nan 0.000 0.424 123 N N -0.312 118.430 118.700 0.070 0.000 2.270 123 N HA 0.051 4.788 4.740 -0.004 0.000 0.198 123 N C 0.182 175.720 175.510 0.047 0.000 1.117 123 N CA -0.146 52.945 53.050 0.068 0.000 0.845 123 N CB -0.216 38.307 38.487 0.060 0.000 0.980 123 N HN 0.366 nan 8.380 nan 0.000 0.486 124 N N 0.386 119.118 118.700 0.053 0.000 2.470 124 N HA -0.005 4.733 4.740 -0.004 0.000 0.268 124 N C 1.221 176.751 175.510 0.034 0.000 1.136 124 N CA -0.288 52.786 53.050 0.040 0.000 0.961 124 N CB 0.658 39.172 38.487 0.046 0.000 1.067 124 N HN 0.053 nan 8.380 nan 0.000 0.468 125 S N 3.612 119.318 115.700 0.010 0.000 2.469 125 S HA -0.128 4.339 4.470 -0.004 0.000 0.238 125 S C 1.566 176.168 174.600 0.003 0.000 0.998 125 S CA 0.658 58.851 58.200 -0.011 0.000 0.957 125 S CB -0.312 62.875 63.200 -0.022 0.000 0.764 125 S HN 0.629 nan 8.310 nan 0.000 0.514 126 L N 1.167 122.402 121.223 0.021 0.000 2.217 126 L HA 0.110 4.447 4.340 -0.004 0.000 0.211 126 L C 0.524 177.424 176.870 0.051 0.000 1.107 126 L CA 0.237 55.094 54.840 0.028 0.000 0.783 126 L CB -0.382 41.694 42.059 0.028 0.000 0.919 126 L HN 0.203 nan 8.230 nan 0.000 0.442 127 V N 0.715 120.675 119.914 0.077 0.000 2.415 127 V HA -0.007 4.110 4.120 -0.004 0.000 0.267 127 V C 1.148 177.349 176.094 0.178 0.000 1.042 127 V CA 0.694 63.074 62.300 0.133 0.000 1.000 127 V CB 0.986 32.896 31.823 0.145 0.000 1.015 127 V HN 0.387 nan 8.190 nan 0.000 0.478 128 S N 2.717 118.505 115.700 0.148 0.000 2.540 128 S HA 0.274 4.741 4.470 -0.004 0.000 0.222 128 S C 0.227 174.821 174.600 -0.010 0.000 1.008 128 S CA -0.241 57.980 58.200 0.035 0.000 0.939 128 S CB 0.058 63.205 63.200 -0.089 0.000 0.865 128 S HN 0.789 nan 8.310 nan 0.000 0.499 129 H N 0.003 119.241 119.070 0.280 0.000 2.894 129 H HA 0.640 5.195 4.556 -0.003 0.000 0.367 129 H C -1.376 173.963 175.328 0.019 0.000 1.144 129 H CA -0.718 55.445 56.048 0.192 0.000 1.180 129 H CB 1.691 31.456 29.762 0.004 0.000 1.758 129 H HN 0.099 nan 8.280 nan 0.000 0.541 130 L N 3.588 124.842 121.223 0.052 0.000 2.325 130 L HA 0.392 4.729 4.340 -0.004 0.000 0.281 130 L C -1.052 175.867 176.870 0.081 0.000 1.004 130 L CA -0.801 53.951 54.840 -0.147 0.000 0.823 130 L CB 1.429 43.132 42.059 -0.594 0.000 1.236 130 L HN 0.304 nan 8.230 nan 0.000 0.415 131 L N 5.335 126.611 121.223 0.088 0.000 2.277 131 L HA 0.491 4.828 4.340 -0.004 0.000 0.284 131 L C -0.311 176.676 176.870 0.195 0.000 1.028 131 L CA 0.247 55.188 54.840 0.167 0.000 0.835 131 L CB 1.043 43.197 42.059 0.157 0.000 1.215 131 L HN 0.429 nan 8.230 nan 0.000 0.425 132 I N 2.033 122.745 120.570 0.236 0.000 2.378 132 I HA 0.301 4.468 4.170 -0.004 0.000 0.291 132 I C 0.048 176.282 176.117 0.196 0.000 0.992 132 I CA -0.418 60.975 61.300 0.155 0.000 1.154 132 I CB 1.784 39.819 38.000 0.058 0.000 1.315 132 I HN 0.413 nan 8.210 nan 0.000 0.448 133 T N 5.706 120.341 114.554 0.135 0.000 2.723 133 T HA 0.175 4.523 4.350 -0.004 0.000 0.297 133 T C -0.032 174.645 174.700 -0.039 0.000 0.925 133 T CA -0.406 61.732 62.100 0.064 0.000 1.030 133 T CB 0.012 68.889 68.868 0.016 0.000 0.905 133 T HN 0.461 nan 8.240 nan 0.000 0.502 134 E N 3.572 123.766 120.200 -0.009 0.000 2.130 134 E HA 0.304 4.652 4.350 -0.004 0.000 0.284 134 E C -0.212 176.350 176.600 -0.063 0.000 1.018 134 E CA -0.270 56.118 56.400 -0.019 0.000 0.817 134 E CB 0.953 30.686 29.700 0.055 0.000 1.078 134 E HN 0.569 nan 8.360 nan 0.000 0.396 135 I N 2.710 123.194 120.570 -0.143 0.000 2.437 135 I HA 0.247 4.414 4.170 -0.004 0.000 0.298 135 I C 0.263 176.367 176.117 -0.021 0.000 0.984 135 I CA -0.404 60.804 61.300 -0.154 0.000 1.214 135 I CB 1.258 38.938 38.000 -0.534 0.000 1.365 135 I HN 0.400 nan 8.210 nan 0.000 0.469 136 E N 3.343 123.587 120.200 0.074 0.000 2.343 136 E HA 0.554 4.901 4.350 -0.004 0.000 0.270 136 E C -1.458 175.235 176.600 0.156 0.000 0.895 136 E CA -0.941 55.514 56.400 0.091 0.000 0.767 136 E CB 2.911 32.635 29.700 0.039 0.000 1.248 136 E HN 0.542 nan 8.360 nan 0.000 0.440 137 H N 0.935 119.994 119.070 -0.018 0.000 2.996 137 H HA 0.228 4.781 4.556 -0.005 0.000 0.368 137 H C -2.101 173.167 175.328 -0.100 0.000 1.185 137 H CA -1.641 54.328 56.048 -0.131 0.000 1.160 137 H CB 1.761 31.409 29.762 -0.190 0.000 1.820 137 H HN 0.272 nan 8.280 nan 0.000 0.547 138 P HA -0.085 nan 4.420 nan 0.000 0.219 138 P C -0.332 176.957 177.300 -0.018 0.000 1.146 138 P CA 1.029 64.011 63.100 -0.196 0.000 0.808 138 P CB 0.327 31.862 31.700 -0.275 0.000 0.779 139 S N -2.521 113.295 115.700 0.193 0.000 2.386 139 S HA 0.363 4.830 4.470 -0.004 0.000 0.152 139 S C -2.276 172.448 174.600 0.207 0.000 1.511 139 S CA -1.192 57.118 58.200 0.183 0.000 1.246 139 S CB 1.325 64.583 63.200 0.098 0.000 1.338 139 S HN -0.119 nan 8.310 nan 0.000 0.409 140 P HA -0.201 nan 4.420 nan 0.000 0.217 140 P C 1.638 178.945 177.300 0.012 0.000 1.148 140 P CA 1.468 64.597 63.100 0.049 0.000 0.828 140 P CB 0.059 31.811 31.700 0.086 0.000 0.783 141 E N 0.346 120.563 120.200 0.028 0.000 2.265 141 E HA -0.120 4.228 4.350 -0.004 0.000 0.196 141 E C 1.443 178.035 176.600 -0.012 0.000 0.996 141 E CA 1.286 57.697 56.400 0.017 0.000 0.832 141 E CB -1.467 28.245 29.700 0.020 0.000 0.756 141 E HN 0.239 nan 8.360 nan 0.000 0.491 142 S N 0.797 116.480 115.700 -0.027 0.000 2.481 142 S HA 0.045 4.512 4.470 -0.004 0.000 0.231 142 S C 1.004 175.545 174.600 -0.099 0.000 0.996 142 S CA 0.250 58.421 58.200 -0.048 0.000 0.942 142 S CB 0.003 63.193 63.200 -0.016 0.000 0.768 142 S HN 0.188 nan 8.310 nan 0.000 0.520 143 I N 3.127 123.624 120.570 -0.121 0.000 2.304 143 I HA 0.258 4.425 4.170 -0.004 0.000 0.291 143 I C 0.260 176.289 176.117 -0.147 0.000 1.018 143 I CA -0.669 60.558 61.300 -0.121 0.000 1.260 143 I CB 0.157 38.126 38.000 -0.052 0.000 1.390 143 I HN 0.159 nan 8.210 nan 0.000 0.475 144 E N 8.206 128.233 120.200 -0.288 0.000 2.344 144 E HA 0.422 4.769 4.350 -0.004 0.000 0.270 144 E C -0.088 176.179 176.600 -0.554 0.000 1.021 144 E CA -0.092 56.008 56.400 -0.499 0.000 0.887 144 E CB 1.229 30.358 29.700 -0.952 0.000 0.997 144 E HN 0.609 nan 8.360 nan 0.000 0.429 145 M N 0.825 120.275 119.600 -0.250 0.000 2.534 145 M HA 0.286 4.763 4.480 -0.004 0.000 0.280 145 M C -1.589 174.758 176.300 0.078 0.000 1.217 145 M CA -0.700 54.555 55.300 -0.075 0.000 0.893 145 M CB 2.290 34.734 32.600 -0.260 0.000 1.730 145 M HN 0.268 nan 8.290 nan 0.000 0.483 146 D N -0.353 120.063 120.400 0.027 0.000 2.525 146 D HA 0.232 4.869 4.640 -0.004 0.000 0.231 146 D C -0.690 175.597 176.300 -0.022 0.000 1.216 146 D CA 0.163 54.214 54.000 0.085 0.000 0.813 146 D CB 0.769 41.623 40.800 0.089 0.000 1.108 146 D HN 0.618 nan 8.370 nan 0.000 0.524 147 T N 0.384 114.737 114.554 -0.335 0.000 2.879 147 T HA 0.609 4.957 4.350 -0.004 0.000 0.290 147 T C -1.155 173.221 174.700 -0.539 0.000 0.993 147 T CA -0.421 61.535 62.100 -0.240 0.000 0.975 147 T CB 1.183 69.942 68.868 -0.183 0.000 0.981 147 T HN -0.074 nan 8.240 nan 0.000 0.439 148 F N 0.991 120.928 119.950 -0.023 0.000 2.613 148 F HA 0.600 5.124 4.527 -0.005 0.000 0.314 148 F C -0.355 175.370 175.800 -0.126 0.000 1.075 148 F CA -1.350 56.612 58.000 -0.064 0.000 0.945 148 F CB 1.328 40.295 39.000 -0.055 0.000 1.310 148 F HN 0.252 nan 8.300 nan 0.000 0.467 149 L N 2.333 123.512 121.223 -0.073 0.000 2.375 149 L HA 0.452 4.790 4.340 -0.004 0.000 0.271 149 L C -0.167 176.545 176.870 -0.264 0.000 1.107 149 L CA -0.676 53.903 54.840 -0.435 0.000 0.806 149 L CB 0.763 42.206 42.059 -1.027 0.000 1.146 149 L HN 0.443 nan 8.230 nan 0.000 0.447 150 K N 3.763 124.048 120.400 -0.192 0.000 2.762 150 K HA 0.378 4.695 4.320 -0.004 0.000 0.180 150 K C -1.334 175.396 176.600 0.217 0.000 1.067 150 K CA -0.254 56.043 56.287 0.017 0.000 0.973 150 K CB 0.531 33.074 32.500 0.071 0.000 1.290 150 K HN 0.177 nan 8.250 nan 0.000 0.604 151 F N 1.976 121.894 119.950 -0.052 0.000 2.443 151 F HA 0.390 4.915 4.527 -0.003 0.000 0.335 151 F C -1.572 174.212 175.800 -0.026 0.000 1.104 151 F CA -3.436 54.517 58.000 -0.078 0.000 1.013 151 F CB 0.773 39.626 39.000 -0.246 0.000 1.136 151 F HN 0.062 nan 8.300 nan 0.000 0.470 152 P HA 0.163 nan 4.420 nan 0.000 0.225 152 P C 0.746 178.216 177.300 0.284 0.000 1.830 152 P CA -0.142 63.084 63.100 0.210 0.000 1.051 152 P CB 0.411 32.225 31.700 0.190 0.000 1.929 153 L N 1.867 123.198 121.223 0.180 0.000 2.189 153 L HA -0.208 4.130 4.340 -0.004 0.000 0.214 153 L C 2.519 179.563 176.870 0.291 0.000 1.097 153 L CA 1.757 56.685 54.840 0.147 0.000 0.764 153 L CB -0.917 41.072 42.059 -0.116 0.000 0.900 153 L HN 0.317 nan 8.230 nan 0.000 0.436 154 E N -1.810 118.521 120.200 0.219 0.000 2.265 154 E HA -0.153 4.194 4.350 -0.004 0.000 0.196 154 E C 1.552 178.257 176.600 0.175 0.000 0.996 154 E CA 1.316 57.828 56.400 0.186 0.000 0.832 154 E CB -0.457 29.316 29.700 0.121 0.000 0.756 154 E HN 0.413 nan 8.360 nan 0.000 0.491 155 S N -0.144 115.669 115.700 0.188 0.000 2.634 155 S HA 0.149 4.617 4.470 -0.004 0.000 0.221 155 S C -0.642 173.903 174.600 -0.093 0.000 0.952 155 S CA -0.285 57.934 58.200 0.033 0.000 0.930 155 S CB -0.146 63.038 63.200 -0.026 0.000 0.780 155 S HN 0.258 nan 8.310 nan 0.000 0.498 156 W N 0.384 121.765 121.300 0.135 0.000 2.962 156 W HA 0.485 5.146 4.660 0.002 0.000 0.341 156 W C -0.623 176.109 176.519 0.355 0.000 1.155 156 W CA -0.653 56.831 57.345 0.231 0.000 1.165 156 W CB 1.199 30.791 29.460 0.221 0.000 1.435 156 W HN -0.302 nan 8.180 nan 0.000 0.546 157 T N 1.804 116.696 114.554 0.563 0.000 2.812 157 T HA 0.260 4.607 4.350 -0.004 0.000 0.282 157 T C -0.688 174.043 174.700 0.051 0.000 0.990 157 T CA -0.960 61.300 62.100 0.267 0.000 0.960 157 T CB 1.368 70.303 68.868 0.112 0.000 0.948 157 T HN 0.235 nan 8.240 nan 0.000 0.438 158 K N 3.469 123.588 120.400 -0.467 0.000 2.349 158 K HA 0.155 4.473 4.320 -0.004 0.000 0.288 158 K C -0.033 176.309 176.600 -0.429 0.000 1.058 158 K CA -0.522 55.144 56.287 -1.034 0.000 0.953 158 K CB 0.488 32.078 32.500 -1.516 0.000 0.997 158 K HN 0.437 nan 8.250 nan 0.000 0.477 159 Q N 3.432 123.062 119.800 -0.282 0.000 2.312 159 Q HA 0.301 4.639 4.340 -0.004 0.000 0.236 159 Q C -2.131 173.804 176.000 -0.108 0.000 0.965 159 Q CA -2.015 53.720 55.803 -0.113 0.000 0.894 159 Q CB 0.438 29.173 28.738 -0.006 0.000 1.225 159 Q HN 0.575 nan 8.270 nan 0.000 0.478 160 P HA 0.071 nan 4.420 nan 0.000 0.272 160 P C 0.475 177.770 177.300 -0.008 0.000 1.230 160 P CA -0.197 62.883 63.100 -0.034 0.000 0.788 160 P CB 0.732 32.425 31.700 -0.012 0.000 0.949 161 K N 1.233 121.633 120.400 -0.001 0.000 2.113 161 K HA -0.199 4.118 4.320 -0.004 0.000 0.208 161 K C 1.870 178.500 176.600 0.049 0.000 1.047 161 K CA 2.166 58.470 56.287 0.028 0.000 0.928 161 K CB -0.423 32.093 32.500 0.026 0.000 0.716 161 K HN 0.565 nan 8.250 nan 0.000 0.446 162 S N 0.654 116.378 115.700 0.040 0.000 2.387 162 S HA -0.169 4.299 4.470 -0.004 0.000 0.230 162 S C 1.634 176.275 174.600 0.070 0.000 1.035 162 S CA 1.173 59.403 58.200 0.050 0.000 1.014 162 S CB -0.275 62.947 63.200 0.037 0.000 0.836 162 S HN 0.321 nan 8.310 nan 0.000 0.466 163 E N 1.013 121.256 120.200 0.072 0.000 2.107 163 E HA 0.033 4.380 4.350 -0.004 0.000 0.191 163 E C 2.050 178.732 176.600 0.137 0.000 0.982 163 E CA 0.706 57.168 56.400 0.104 0.000 0.809 163 E CB -0.505 29.254 29.700 0.098 0.000 0.756 163 E HN 0.532 nan 8.360 nan 0.000 0.459 164 L N 1.306 122.598 121.223 0.114 0.000 2.056 164 L HA -0.172 4.166 4.340 -0.004 0.000 0.207 164 L C 2.457 179.437 176.870 0.183 0.000 1.078 164 L CA 1.747 56.674 54.840 0.144 0.000 0.749 164 L CB -0.489 41.646 42.059 0.126 0.000 0.901 164 L HN -0.023 nan 8.230 nan 0.000 0.433 165 Q N -0.052 119.830 119.800 0.138 0.000 2.135 165 Q HA -0.228 4.110 4.340 -0.004 0.000 0.204 165 Q C 2.128 178.198 176.000 0.117 0.000 0.981 165 Q CA 1.929 57.805 55.803 0.121 0.000 0.856 165 Q CB -0.106 28.684 28.738 0.088 0.000 0.902 165 Q HN 0.513 nan 8.270 nan 0.000 0.425 166 K N -0.901 119.571 120.400 0.120 0.000 2.057 166 K HA -0.142 4.176 4.320 -0.004 0.000 0.207 166 K C 1.930 178.597 176.600 0.112 0.000 1.049 166 K CA 1.277 57.625 56.287 0.101 0.000 0.931 166 K CB -0.329 32.231 32.500 0.099 0.000 0.714 166 K HN 0.214 nan 8.250 nan 0.000 0.440 167 F N 1.596 121.556 119.950 0.016 0.000 2.134 167 F HA -0.197 4.327 4.527 -0.005 0.000 0.299 167 F C 1.969 177.768 175.800 -0.001 0.000 1.097 167 F CA 1.327 59.318 58.000 -0.015 0.000 1.264 167 F CB -0.029 38.938 39.000 -0.055 0.000 1.001 167 F HN -0.162 nan 8.300 nan 0.000 0.479 168 V N -1.573 118.476 119.914 0.225 0.000 3.541 168 V HA 0.408 4.526 4.120 -0.004 0.000 0.267 168 V C 1.438 177.546 176.094 0.023 0.000 1.213 168 V CA 0.577 62.950 62.300 0.120 0.000 1.149 168 V CB -0.778 31.141 31.823 0.160 0.000 0.822 168 V HN 0.694 nan 8.190 nan 0.000 0.462 169 G N 2.404 111.214 108.800 0.018 0.000 2.543 169 G HA2 -0.464 3.493 3.960 -0.004 0.000 0.286 169 G HA3 -0.464 3.493 3.960 -0.004 0.000 0.286 169 G C 0.412 175.322 174.900 0.017 0.000 1.153 169 G CA 1.037 46.137 45.100 -0.000 0.000 0.968 169 G HN 0.902 nan 8.290 nan 0.000 0.544 170 D N 0.329 120.732 120.400 0.005 0.000 2.355 170 D HA 0.241 4.879 4.640 -0.004 0.000 0.218 170 D C 1.210 177.523 176.300 0.022 0.000 1.004 170 D CA 1.210 55.218 54.000 0.013 0.000 0.880 170 D CB -0.370 40.432 40.800 0.003 0.000 0.911 170 D HN 0.575 nan 8.370 nan 0.000 0.528 171 T N 0.908 115.475 114.554 0.022 0.000 2.908 171 T HA 0.109 4.456 4.350 -0.004 0.000 0.301 171 T C 0.338 175.080 174.700 0.070 0.000 1.019 171 T CA -0.422 61.699 62.100 0.036 0.000 1.152 171 T CB 1.345 70.224 68.868 0.018 0.000 0.966 171 T HN -0.065 nan 8.240 nan 0.000 0.540 172 V N 5.496 125.455 119.914 0.075 0.000 2.508 172 V HA 0.197 4.314 4.120 -0.004 0.000 0.281 172 V C 0.373 176.545 176.094 0.130 0.000 1.041 172 V CA -0.230 62.122 62.300 0.087 0.000 1.016 172 V CB 0.385 32.250 31.823 0.071 0.000 0.984 172 V HN 0.670 nan 8.190 nan 0.000 0.478 173 L N 5.799 127.101 121.223 0.132 0.000 2.301 173 L HA 0.490 4.827 4.340 -0.004 0.000 0.278 173 L C 0.313 177.263 176.870 0.133 0.000 1.022 173 L CA -0.170 54.783 54.840 0.188 0.000 0.854 173 L CB 1.035 43.205 42.059 0.184 0.000 1.226 173 L HN 0.618 nan 8.230 nan 0.000 0.429 174 E N 2.080 122.355 120.200 0.126 0.000 2.313 174 E HA 0.210 4.557 4.350 -0.004 0.000 0.272 174 E C -0.997 175.570 176.600 -0.056 0.000 1.038 174 E CA -0.683 55.729 56.400 0.021 0.000 0.863 174 E CB 1.680 31.374 29.700 -0.010 0.000 1.060 174 E HN 0.409 nan 8.360 nan 0.000 0.402 175 D N 1.765 122.120 120.400 -0.076 0.000 2.253 175 D HA 0.075 4.712 4.640 -0.004 0.000 0.249 175 D C -0.502 175.694 176.300 -0.173 0.000 1.049 175 D CA -0.186 53.744 54.000 -0.116 0.000 0.929 175 D CB 0.756 41.513 40.800 -0.073 0.000 1.176 175 D HN 0.331 nan 8.370 nan 0.000 0.437 176 D N 0.820 121.095 120.400 -0.208 0.000 2.740 176 D HA -0.196 4.441 4.640 -0.004 0.000 0.231 176 D C -0.013 176.117 176.300 -0.284 0.000 1.194 176 D CA 0.584 54.455 54.000 -0.215 0.000 0.673 176 D CB -1.103 39.618 40.800 -0.132 0.000 0.995 176 D HN 0.389 nan 8.370 nan 0.000 0.411 177 I N 0.443 120.721 120.570 -0.486 0.000 2.533 177 I HA -0.034 4.133 4.170 -0.004 0.000 0.284 177 I C 1.222 177.020 176.117 -0.532 0.000 1.109 177 I CA 0.508 61.448 61.300 -0.601 0.000 1.412 177 I CB 0.497 37.878 38.000 -1.031 0.000 1.396 177 I HN -0.223 nan 8.210 nan 0.000 0.543 178 K N 6.599 126.838 120.400 -0.270 0.000 2.182 178 K HA 0.531 4.849 4.320 -0.004 0.000 0.262 178 K C -0.815 175.776 176.600 -0.015 0.000 0.957 178 K CA -0.655 55.564 56.287 -0.114 0.000 0.842 178 K CB 1.476 33.935 32.500 -0.069 0.000 1.099 178 K HN 0.503 nan 8.250 nan 0.000 0.438 179 E N 1.729 122.002 120.200 0.121 0.000 2.409 179 E HA 0.236 4.584 4.350 -0.004 0.000 0.259 179 E C -0.043 176.696 176.600 0.233 0.000 0.932 179 E CA -0.513 56.001 56.400 0.190 0.000 0.809 179 E CB 1.619 31.476 29.700 0.261 0.000 1.341 179 E HN 0.854 nan 8.360 nan 0.000 0.405 180 G N 3.760 112.643 108.800 0.138 0.000 2.556 180 G HA2 -0.348 3.609 3.960 -0.004 0.000 0.283 180 G HA3 -0.348 3.609 3.960 -0.004 0.000 0.283 180 G C 0.385 175.303 174.900 0.028 0.000 1.177 180 G CA 0.396 45.562 45.100 0.111 0.000 0.978 180 G HN 0.581 nan 8.290 nan 0.000 0.554 181 D N 0.687 121.047 120.400 -0.067 0.000 2.339 181 D HA 0.288 4.925 4.640 -0.004 0.000 0.217 181 D C 0.757 176.841 176.300 -0.360 0.000 1.050 181 D CA 0.234 54.053 54.000 -0.302 0.000 0.856 181 D CB -0.037 40.463 40.800 -0.500 0.000 0.922 181 D HN 0.182 nan 8.370 nan 0.000 0.518 182 F N 0.431 120.421 119.950 0.065 0.000 2.375 182 F HA 0.346 4.870 4.527 -0.005 0.000 0.333 182 F C 0.990 176.813 175.800 0.039 0.000 1.104 182 F CA -0.183 57.867 58.000 0.083 0.000 1.149 182 F CB 1.305 40.362 39.000 0.094 0.000 1.190 182 F HN -0.441 nan 8.300 nan 0.000 0.533 183 T N 2.657 117.334 114.554 0.205 0.000 2.881 183 T HA 0.556 4.903 4.350 -0.004 0.000 0.290 183 T C -1.423 173.328 174.700 0.085 0.000 1.000 183 T CA -0.678 61.442 62.100 0.032 0.000 0.978 183 T CB 0.973 69.814 68.868 -0.044 0.000 0.997 183 T HN 0.471 nan 8.240 nan 0.000 0.443 184 Y N 0.625 120.829 120.300 -0.160 0.000 2.615 184 Y HA 0.818 5.365 4.550 -0.005 0.000 0.341 184 Y C -1.062 174.624 175.900 -0.357 0.000 1.089 184 Y CA -1.432 56.515 58.100 -0.255 0.000 1.049 184 Y CB 1.346 39.612 38.460 -0.324 0.000 1.296 184 Y HN 0.500 nan 8.280 nan 0.000 0.470 185 N N -0.266 118.317 118.700 -0.195 0.000 2.277 185 N HA 0.448 5.185 4.740 -0.004 0.000 0.286 185 N C -2.117 173.200 175.510 -0.321 0.000 1.140 185 N CA -0.838 52.017 53.050 -0.326 0.000 0.799 185 N CB 1.710 40.106 38.487 -0.151 0.000 1.596 185 N HN 0.521 nan 8.380 nan 0.000 0.473 186 Y N 0.128 120.381 120.300 -0.077 0.000 2.310 186 Y HA 0.539 5.086 4.550 -0.005 0.000 0.326 186 Y C 0.955 176.855 175.900 -0.000 0.000 1.151 186 Y CA -0.630 57.404 58.100 -0.109 0.000 1.195 186 Y CB 1.234 39.493 38.460 -0.336 0.000 1.210 186 Y HN 0.425 nan 8.280 nan 0.000 0.483 187 T N 0.742 115.436 114.554 0.233 0.000 2.900 187 T HA 0.692 5.040 4.350 -0.004 0.000 0.303 187 T C -1.717 173.108 174.700 0.209 0.000 1.142 187 T CA -0.860 61.340 62.100 0.167 0.000 1.007 187 T CB 1.743 70.730 68.868 0.198 0.000 1.156 187 T HN 0.492 nan 8.240 nan 0.000 0.490 188 L N 1.665 122.930 121.223 0.071 0.000 2.386 188 L HA 0.894 5.231 4.340 -0.004 0.000 0.271 188 L C -2.062 174.835 176.870 0.045 0.000 0.993 188 L CA -0.494 54.416 54.840 0.116 0.000 0.819 188 L CB 1.538 43.622 42.059 0.042 0.000 1.294 188 L HN 0.869 nan 8.230 nan 0.000 0.414 189 W N 2.709 124.076 121.300 0.111 0.000 2.844 189 W HA 0.793 5.449 4.660 -0.006 0.000 0.340 189 W C -0.364 176.363 176.519 0.348 0.000 1.093 189 W CA -0.386 57.079 57.345 0.200 0.000 1.212 189 W CB 2.209 31.746 29.460 0.127 0.000 1.422 189 W HN 0.679 nan 8.180 nan 0.000 0.515 190 T N -1.451 113.454 114.554 0.586 0.000 2.887 190 T HA 0.650 4.997 4.350 -0.004 0.000 0.292 190 T C -0.318 174.518 174.700 0.227 0.000 1.087 190 T CA -1.312 61.024 62.100 0.392 0.000 1.009 190 T CB 1.553 70.494 68.868 0.122 0.000 1.203 190 T HN 0.370 nan 8.240 nan 0.000 0.518 191 R N 0.991 121.329 120.500 -0.269 0.000 2.594 191 R HA 0.345 4.682 4.340 -0.004 0.000 0.272 191 R C 0.570 176.703 176.300 -0.279 0.000 1.074 191 R CA -0.483 55.228 56.100 -0.647 0.000 1.105 191 R CB 0.639 30.497 30.300 -0.737 0.000 1.008 191 R HN 0.530 nan 8.270 nan 0.000 0.472 192 K N 0.000 120.247 120.400 -0.254 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 192 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 192 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543