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 1vmk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMKKIEEART FISERTNLSP DILIILGSXX GPFIEKVEDP VIIDYKDIPH DATA SEQUENCE FPXXXXXXXX GKLVFGRISD KPVMIMAGRF HLYEGHDPAT VAFPVYLAKY DATA SEQUENCE VGVKGVVVTN AAGAINPEFK PGEIILVRDI INFMFRNPLR GPNDEKIGPR DATA SEQUENCE FPDMSSVVDP EWARKIQERL SLKEGVYIGV LGPSYETPAE IRVFEKLGAD DATA SEQUENCE LVGMSTVPEV IAAKHCGLKV VVFSCVTNMA AGIXXXXXSH EEVVRTTKMA DATA SEQUENCE QGKIEKALTT AVEVF 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 0.000 176.246 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 M N 1.536 121.059 119.600 -0.129 0.000 2.213 2 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 2 M C 1.811 178.030 176.300 -0.136 0.000 1.062 2 M CA 2.186 57.380 55.300 -0.177 0.000 1.105 2 M CB -0.452 32.042 32.600 -0.177 0.000 1.385 2 M HN 0.417 nan 8.290 nan 0.000 0.417 3 K N -0.331 120.006 120.400 -0.104 0.000 2.057 3 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 3 K C 1.841 178.398 176.600 -0.072 0.000 1.050 3 K CA 1.366 57.607 56.287 -0.076 0.000 0.935 3 K CB -0.016 32.442 32.500 -0.071 0.000 0.715 3 K HN 0.343 nan 8.250 nan 0.000 0.439 4 K N 0.598 120.890 120.400 -0.179 0.000 2.057 4 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 4 K C 2.131 178.848 176.600 0.195 0.000 1.049 4 K CA 1.590 57.676 56.287 -0.334 0.000 0.931 4 K CB -0.157 31.941 32.500 -0.670 0.000 0.714 4 K HN 0.166 nan 8.250 nan 0.000 0.440 5 I N 1.072 121.765 120.570 0.204 0.000 2.179 5 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 5 I C 2.591 178.766 176.117 0.097 0.000 1.088 5 I CA 1.127 62.513 61.300 0.144 0.000 1.357 5 I CB -0.165 37.763 38.000 -0.119 0.000 1.051 5 I HN 0.185 nan 8.210 nan 0.000 0.409 6 E N 0.866 121.077 120.200 0.018 0.000 2.110 6 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 6 E C 2.029 178.698 176.600 0.115 0.000 0.988 6 E CA 1.336 57.756 56.400 0.034 0.000 0.804 6 E CB -0.052 29.644 29.700 -0.008 0.000 0.745 6 E HN 0.496 nan 8.360 nan 0.000 0.458 7 E N -0.031 120.266 120.200 0.161 0.000 2.051 7 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 7 E C 1.976 178.732 176.600 0.259 0.000 0.991 7 E CA 1.122 57.650 56.400 0.214 0.000 0.799 7 E CB -0.099 29.778 29.700 0.295 0.000 0.748 7 E HN 0.230 nan 8.360 nan 0.000 0.449 8 A N 1.372 124.396 122.820 0.340 0.000 1.898 8 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 8 A C 2.084 179.849 177.584 0.302 0.000 1.181 8 A CA 1.557 53.806 52.037 0.353 0.000 0.620 8 A CB -0.461 18.856 19.000 0.527 0.000 0.819 8 A HN 0.116 nan 8.150 nan 0.000 0.442 9 R N -0.688 119.952 120.500 0.233 0.000 2.096 9 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 9 R C 1.920 178.308 176.300 0.147 0.000 1.127 9 R CA 2.038 58.246 56.100 0.179 0.000 0.968 9 R CB -0.621 29.766 30.300 0.145 0.000 0.861 9 R HN 0.433 nan 8.270 nan 0.000 0.440 10 T N 0.584 115.229 114.554 0.153 0.000 2.821 10 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 10 T C 1.247 176.018 174.700 0.118 0.000 1.046 10 T CA 1.318 63.486 62.100 0.112 0.000 1.139 10 T CB -0.311 68.623 68.868 0.109 0.000 0.871 10 T HN 0.261 nan 8.240 nan 0.000 0.454 11 F N 1.493 121.466 119.950 0.037 0.000 2.102 11 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 11 F C 1.921 177.716 175.800 -0.007 0.000 1.105 11 F CA 0.986 58.998 58.000 0.019 0.000 1.239 11 F CB -0.367 38.655 39.000 0.035 0.000 0.991 11 F HN 0.060 nan 8.300 nan 0.000 0.474 12 I N -0.564 120.092 120.570 0.143 0.000 2.179 12 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 12 I C 2.442 178.451 176.117 -0.180 0.000 1.088 12 I CA 1.489 62.768 61.300 -0.035 0.000 1.357 12 I CB -0.709 37.325 38.000 0.056 0.000 1.051 12 I HN 0.027 nan 8.210 nan 0.000 0.409 13 S N 0.113 115.755 115.700 -0.098 0.000 2.400 13 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 13 S C 1.726 176.243 174.600 -0.139 0.000 1.025 13 S CA 1.322 59.457 58.200 -0.108 0.000 0.993 13 S CB -0.356 62.820 63.200 -0.039 0.000 0.808 13 S HN 0.485 nan 8.310 nan 0.000 0.478 14 E N -0.037 120.064 120.200 -0.165 0.000 2.511 14 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 14 E C 1.800 178.266 176.600 -0.224 0.000 1.066 14 E CA 0.260 56.552 56.400 -0.180 0.000 0.871 14 E CB 0.176 29.766 29.700 -0.183 0.000 0.863 14 E HN 0.347 nan 8.360 nan 0.000 0.520 15 R N -0.899 119.444 120.500 -0.261 0.000 2.394 15 R HA 0.131 4.471 4.340 -0.000 0.000 0.220 15 R C 0.205 176.369 176.300 -0.226 0.000 0.887 15 R CA 0.293 56.246 56.100 -0.244 0.000 1.034 15 R CB 1.421 31.550 30.300 -0.285 0.000 1.179 15 R HN -0.142 nan 8.270 nan 0.000 0.561 16 T N -1.640 112.749 114.554 -0.275 0.000 3.097 16 T HA 0.267 4.617 4.350 -0.000 0.000 0.332 16 T C -0.745 173.816 174.700 -0.231 0.000 1.269 16 T CA -0.187 61.745 62.100 -0.280 0.000 1.076 16 T CB 1.355 69.930 68.868 -0.489 0.000 1.209 16 T HN 0.201 nan 8.240 nan 0.000 0.474 17 N N 3.355 121.971 118.700 -0.140 0.000 2.270 17 N HA 0.335 5.074 4.740 -0.000 0.000 0.198 17 N C 0.602 176.077 175.510 -0.059 0.000 1.117 17 N CA -0.134 52.862 53.050 -0.089 0.000 0.845 17 N CB 0.047 38.500 38.487 -0.057 0.000 0.980 17 N HN 0.623 nan 8.380 nan 0.000 0.486 18 L N 1.303 122.485 121.223 -0.068 0.000 2.514 18 L HA 0.169 4.509 4.340 -0.000 0.000 0.280 18 L C 0.210 177.102 176.870 0.037 0.000 1.223 18 L CA 0.500 55.347 54.840 0.011 0.000 0.864 18 L CB 0.994 43.101 42.059 0.080 0.000 1.118 18 L HN 0.161 nan 8.230 nan 0.000 0.494 19 S N 5.842 121.578 115.700 0.059 0.000 2.457 19 S HA 0.349 4.819 4.470 -0.000 0.000 0.216 19 S C -2.396 172.262 174.600 0.096 0.000 1.392 19 S CA -0.998 57.243 58.200 0.070 0.000 1.102 19 S CB 0.126 63.353 63.200 0.045 0.000 1.114 19 S HN 0.481 nan 8.310 nan 0.000 0.484 20 P HA 0.289 nan 4.420 nan 0.000 0.275 20 P C -0.301 177.054 177.300 0.092 0.000 1.227 20 P CA -0.240 62.943 63.100 0.137 0.000 0.781 20 P CB 0.961 32.778 31.700 0.194 0.000 0.906 21 D N 1.401 121.846 120.400 0.075 0.000 2.327 21 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 21 D C 0.674 176.959 176.300 -0.025 0.000 0.989 21 D CA 0.939 54.984 54.000 0.076 0.000 0.873 21 D CB 0.515 41.404 40.800 0.148 0.000 0.955 21 D HN 0.384 nan 8.370 nan 0.000 0.515 22 I N 1.286 121.824 120.570 -0.053 0.000 2.569 22 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 22 I C -1.081 175.012 176.117 -0.040 0.000 1.088 22 I CA -1.133 60.094 61.300 -0.123 0.000 1.047 22 I CB 2.856 40.769 38.000 -0.145 0.000 1.237 22 I HN -0.246 nan 8.210 nan 0.000 0.421 23 L N 7.779 128.977 121.223 -0.041 0.000 2.305 23 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 23 L C -0.802 176.050 176.870 -0.031 0.000 1.085 23 L CA 0.257 55.074 54.840 -0.039 0.000 0.813 23 L CB 0.687 42.721 42.059 -0.041 0.000 1.157 23 L HN 0.393 nan 8.230 nan 0.000 0.436 24 I N 6.647 127.202 120.570 -0.024 0.000 2.389 24 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 24 I C -0.552 175.545 176.117 -0.032 0.000 0.999 24 I CA -0.413 60.873 61.300 -0.024 0.000 1.129 24 I CB 1.499 39.514 38.000 0.025 0.000 1.288 24 I HN 0.500 nan 8.210 nan 0.000 0.444 25 I N 7.524 128.058 120.570 -0.060 0.000 2.307 25 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 25 I C -0.430 175.649 176.117 -0.064 0.000 1.021 25 I CA -0.270 60.995 61.300 -0.059 0.000 1.224 25 I CB 0.660 38.608 38.000 -0.086 0.000 1.376 25 I HN 0.332 nan 8.210 nan 0.000 0.470 26 L N 4.497 125.697 121.223 -0.038 0.000 2.342 26 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 26 L C 1.486 178.345 176.870 -0.018 0.000 1.008 26 L CA -0.596 54.223 54.840 -0.035 0.000 0.818 26 L CB 1.778 43.828 42.059 -0.016 0.000 1.296 26 L HN 0.625 nan 8.230 nan 0.000 0.427 27 G N 0.500 109.301 108.800 0.001 0.000 2.498 27 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.219 27 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.219 27 G C 0.457 175.375 174.900 0.030 0.000 1.119 27 G CA 0.957 46.079 45.100 0.037 0.000 0.766 27 G HN 0.662 nan 8.290 nan 0.000 0.552 32 P HA 0.103 nan 4.420 nan 0.000 0.229 32 P C 1.394 178.728 177.300 0.056 0.000 1.160 32 P CA 0.655 63.781 63.100 0.043 0.000 0.777 32 P CB 0.133 31.857 31.700 0.040 0.000 0.814 33 F N 1.173 121.106 119.950 -0.029 0.000 2.118 33 F HA -0.060 4.467 4.527 -0.000 0.000 0.293 33 F C 2.176 177.962 175.800 -0.023 0.000 1.102 33 F CA 1.053 59.035 58.000 -0.030 0.000 1.247 33 F CB -0.519 38.457 39.000 -0.041 0.000 1.017 33 F HN -0.340 nan 8.300 nan 0.000 0.475 34 I N 1.361 121.944 120.570 0.021 0.000 2.179 34 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 34 I C 2.742 178.788 176.117 -0.119 0.000 1.088 34 I CA 1.862 63.123 61.300 -0.065 0.000 1.357 34 I CB -2.077 35.939 38.000 0.027 0.000 1.051 34 I HN 0.379 nan 8.210 nan 0.000 0.409 35 E N 1.582 121.741 120.200 -0.069 0.000 2.160 35 E HA -0.266 4.083 4.350 -0.000 0.000 0.195 35 E C 2.377 178.917 176.600 -0.100 0.000 0.991 35 E CA 2.075 58.436 56.400 -0.064 0.000 0.810 35 E CB -0.999 28.682 29.700 -0.032 0.000 0.742 35 E HN 0.661 nan 8.360 nan 0.000 0.466 36 K N 0.249 120.552 120.400 -0.162 0.000 2.365 36 K HA 0.321 4.641 4.320 -0.000 0.000 0.199 36 K C 1.392 177.866 176.600 -0.210 0.000 1.045 36 K CA 0.673 56.849 56.287 -0.185 0.000 0.962 36 K CB -0.889 31.472 32.500 -0.232 0.000 0.759 36 K HN 0.383 nan 8.250 nan 0.000 0.469 37 V N 2.027 121.792 119.914 -0.249 0.000 2.694 37 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 37 V C 0.821 176.854 176.094 -0.100 0.000 1.054 37 V CA 0.110 62.294 62.300 -0.193 0.000 1.161 37 V CB 0.444 32.170 31.823 -0.162 0.000 0.916 37 V HN 0.700 nan 8.190 nan 0.000 0.490 38 E N 2.892 123.050 120.200 -0.070 0.000 2.216 38 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 38 E C 0.308 176.900 176.600 -0.014 0.000 0.997 38 E CA -0.398 55.980 56.400 -0.037 0.000 0.817 38 E CB 0.419 30.103 29.700 -0.028 0.000 1.096 38 E HN 0.868 nan 8.360 nan 0.000 0.393 39 D N 1.447 121.841 120.400 -0.009 0.000 2.697 39 D HA -0.112 4.528 4.640 -0.000 0.000 0.235 39 D C -2.061 174.249 176.300 0.017 0.000 1.167 39 D CA 1.041 55.042 54.000 0.002 0.000 0.656 39 D CB -0.929 39.874 40.800 0.006 0.000 1.025 39 D HN 0.504 nan 8.370 nan 0.000 0.419 40 P HA 0.146 nan 4.420 nan 0.000 0.276 40 P C -0.110 177.220 177.300 0.051 0.000 1.235 40 P CA -0.262 62.857 63.100 0.032 0.000 0.772 40 P CB 1.297 33.000 31.700 0.006 0.000 0.871 41 V N 5.773 125.749 119.914 0.102 0.000 2.384 41 V HA 0.350 4.469 4.120 -0.000 0.000 0.287 41 V C 0.528 176.721 176.094 0.164 0.000 1.020 41 V CA -0.583 61.777 62.300 0.100 0.000 0.850 41 V CB 1.327 33.189 31.823 0.065 0.000 0.987 41 V HN 0.410 nan 8.190 nan 0.000 0.436 42 I N 6.157 126.789 120.570 0.104 0.000 2.377 42 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 42 I C -0.532 175.651 176.117 0.109 0.000 0.987 42 I CA -0.331 61.031 61.300 0.103 0.000 1.185 42 I CB 1.572 39.599 38.000 0.045 0.000 1.341 42 I HN 0.404 nan 8.210 nan 0.000 0.455 43 I N 4.858 125.519 120.570 0.151 0.000 2.439 43 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 43 I C -0.887 175.305 176.117 0.125 0.000 1.021 43 I CA -0.844 60.554 61.300 0.163 0.000 1.091 43 I CB 1.601 39.749 38.000 0.247 0.000 1.242 43 I HN 0.422 nan 8.210 nan 0.000 0.439 44 D N 5.253 125.709 120.400 0.093 0.000 2.425 44 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 44 D C 0.859 177.232 176.300 0.121 0.000 1.147 44 D CA 0.142 54.170 54.000 0.046 0.000 0.879 44 D CB 0.909 41.737 40.800 0.047 0.000 1.179 44 D HN 0.348 nan 8.370 nan 0.000 0.456 45 Y N 1.758 122.055 120.300 -0.005 0.000 2.241 45 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 45 Y C 2.262 178.170 175.900 0.014 0.000 1.166 45 Y CA 0.937 59.018 58.100 -0.032 0.000 1.203 45 Y CB -0.631 37.999 38.460 0.284 0.000 0.977 45 Y HN 0.505 nan 8.280 nan 0.000 0.529 46 K N -0.429 120.088 120.400 0.195 0.000 2.362 46 K HA -0.121 4.198 4.320 -0.000 0.000 0.200 46 K C 0.483 177.101 176.600 0.030 0.000 1.046 46 K CA 1.743 58.101 56.287 0.119 0.000 0.952 46 K CB -0.072 32.487 32.500 0.099 0.000 0.753 46 K HN 0.161 nan 8.250 nan 0.000 0.466 47 D N 0.834 121.234 120.400 0.000 0.000 2.389 47 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 47 D C 0.477 176.493 176.300 -0.472 0.000 1.055 47 D CA 0.093 54.038 54.000 -0.091 0.000 0.856 47 D CB 0.394 41.278 40.800 0.139 0.000 0.957 47 D HN 0.211 nan 8.370 nan 0.000 0.509 48 I N 3.089 123.432 120.570 -0.378 0.000 2.396 48 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 48 I C -2.188 173.720 176.117 -0.348 0.000 1.056 48 I CA -1.837 59.148 61.300 -0.526 0.000 1.365 48 I CB 0.852 38.544 38.000 -0.512 0.000 1.407 48 I HN -0.398 nan 8.210 nan 0.000 0.509 49 P HA -0.045 nan 4.420 nan 0.000 0.261 49 P C -0.208 176.994 177.300 -0.163 0.000 1.183 49 P CA 0.614 63.471 63.100 -0.406 0.000 0.761 49 P CB 0.118 31.621 31.700 -0.329 0.000 0.785 50 H N -1.134 117.898 119.070 -0.063 0.000 3.237 50 H HA -0.175 4.381 4.556 -0.000 0.000 0.231 50 H C 0.264 175.438 175.328 -0.256 0.000 1.148 50 H CA 0.304 56.202 56.048 -0.250 0.000 1.155 50 H CB -2.193 27.260 29.762 -0.515 0.000 1.210 50 H HN 0.344 nan 8.280 nan 0.000 0.317 51 F N 2.265 122.144 119.950 -0.119 0.000 2.444 51 F HA 0.294 4.821 4.527 -0.000 0.000 0.331 51 F C -0.854 174.814 175.800 -0.219 0.000 1.167 51 F CA -1.587 56.352 58.000 -0.103 0.000 1.262 51 F CB 0.160 39.157 39.000 -0.006 0.000 1.196 51 F HN -0.125 nan 8.300 nan 0.000 0.583 62 K N -0.064 119.578 120.400 -1.262 0.000 2.542 62 K HA 0.780 5.099 4.320 -0.000 0.000 0.259 62 K C -0.862 175.602 176.600 -0.227 0.000 0.932 62 K CA -0.736 55.187 56.287 -0.606 0.000 0.820 62 K CB 1.433 33.783 32.500 -0.249 0.000 1.345 62 K HN 0.827 nan 8.250 nan 0.000 0.432 63 L N 1.843 123.143 121.223 0.129 0.000 2.349 63 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 63 L C -0.307 176.594 176.870 0.052 0.000 1.115 63 L CA -1.185 53.739 54.840 0.140 0.000 0.820 63 L CB 1.566 43.745 42.059 0.199 0.000 1.135 63 L HN 0.492 nan 8.230 nan 0.000 0.445 64 V N 3.648 123.525 119.914 -0.062 0.000 2.444 64 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 64 V C -0.412 175.601 176.094 -0.135 0.000 1.022 64 V CA -0.509 61.785 62.300 -0.011 0.000 0.850 64 V CB 1.397 33.215 31.823 -0.010 0.000 0.992 64 V HN 0.366 nan 8.190 nan 0.000 0.426 65 F N 2.545 122.515 119.950 0.032 0.000 2.458 65 F HA 0.951 5.478 4.527 -0.000 0.000 0.330 65 F C 0.915 176.719 175.800 0.007 0.000 1.082 65 F CA 0.401 58.417 58.000 0.028 0.000 0.995 65 F CB 2.187 41.203 39.000 0.027 0.000 1.170 65 F HN 0.784 nan 8.300 nan 0.000 0.478 66 G N 1.802 110.712 108.800 0.184 0.000 2.368 66 G HA2 0.354 4.314 3.960 -0.000 0.000 0.269 66 G HA3 0.354 4.314 3.960 -0.000 0.000 0.269 66 G C -1.825 173.107 174.900 0.053 0.000 1.291 66 G CA -1.249 43.904 45.100 0.088 0.000 0.903 66 G HN 0.523 nan 8.290 nan 0.000 0.483 67 R N -0.613 119.894 120.500 0.012 0.000 2.686 67 R HA 0.698 5.037 4.340 -0.000 0.000 0.286 67 R C -1.164 175.117 176.300 -0.031 0.000 0.969 67 R CA -0.882 55.224 56.100 0.009 0.000 0.898 67 R CB 2.345 32.654 30.300 0.016 0.000 1.183 67 R HN 0.336 nan 8.270 nan 0.000 0.456 68 I N 1.754 122.317 120.570 -0.012 0.000 2.447 68 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 68 I C 0.045 176.178 176.117 0.026 0.000 1.023 68 I CA -0.491 60.790 61.300 -0.031 0.000 1.083 68 I CB 1.802 39.797 38.000 -0.008 0.000 1.245 68 I HN 0.765 nan 8.210 nan 0.000 0.434 69 S N 4.696 120.405 115.700 0.014 0.000 3.477 69 S HA -0.225 4.244 4.470 -0.000 0.000 0.371 69 S C 0.698 175.318 174.600 0.034 0.000 0.965 69 S CA 1.221 59.439 58.200 0.031 0.000 1.239 69 S CB -0.963 62.270 63.200 0.056 0.000 0.918 69 S HN 0.910 nan 8.310 nan 0.000 0.498 70 D N -1.621 118.792 120.400 0.022 0.000 2.978 70 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 70 D C 0.056 176.378 176.300 0.036 0.000 1.093 70 D CA 2.085 56.099 54.000 0.024 0.000 1.006 70 D CB -0.243 40.570 40.800 0.022 0.000 1.116 70 D HN 0.533 nan 8.370 nan 0.000 0.419 71 K N 0.620 121.050 120.400 0.049 0.000 2.183 71 K HA 0.408 4.728 4.320 -0.000 0.000 0.274 71 K C -2.559 174.080 176.600 0.065 0.000 1.009 71 K CA -2.053 54.274 56.287 0.066 0.000 0.888 71 K CB 1.323 33.878 32.500 0.092 0.000 1.078 71 K HN -0.082 nan 8.250 nan 0.000 0.459 72 P HA 0.095 nan 4.420 nan 0.000 0.281 72 P C -0.913 176.440 177.300 0.088 0.000 1.252 72 P CA -0.473 62.675 63.100 0.080 0.000 0.778 72 P CB 0.982 32.733 31.700 0.086 0.000 0.895 73 V N 0.951 120.916 119.914 0.085 0.000 3.007 73 V HA 0.705 4.825 4.120 -0.000 0.000 0.311 73 V C -0.624 175.467 176.094 -0.005 0.000 1.120 73 V CA -1.300 61.032 62.300 0.054 0.000 0.980 73 V CB 2.350 34.212 31.823 0.065 0.000 1.033 73 V HN 0.552 nan 8.190 nan 0.000 0.429 74 M N 4.174 123.713 119.600 -0.101 0.000 2.125 74 M HA 0.676 5.156 4.480 -0.000 0.000 0.321 74 M C -1.889 174.265 176.300 -0.244 0.000 0.983 74 M CA -0.503 54.557 55.300 -0.401 0.000 0.934 74 M CB 1.208 33.570 32.600 -0.397 0.000 1.542 74 M HN 0.767 nan 8.290 nan 0.000 0.424 75 I N 5.358 125.780 120.570 -0.247 0.000 2.377 75 I HA 0.338 4.507 4.170 -0.000 0.000 0.293 75 I C -0.428 175.663 176.117 -0.043 0.000 0.987 75 I CA -0.535 60.722 61.300 -0.071 0.000 1.185 75 I CB 2.001 40.014 38.000 0.022 0.000 1.341 75 I HN 0.765 nan 8.210 nan 0.000 0.455 76 M N 5.878 125.499 119.600 0.036 0.000 2.201 76 M HA 0.323 4.803 4.480 -0.000 0.000 0.345 76 M C 0.109 176.473 176.300 0.107 0.000 1.352 76 M CA -0.329 55.065 55.300 0.157 0.000 1.218 76 M CB 0.833 33.519 32.600 0.143 0.000 1.512 76 M HN 0.682 nan 8.290 nan 0.000 0.447 77 A N 4.019 126.880 122.820 0.067 0.000 2.807 77 A HA 0.651 4.971 4.320 -0.000 0.000 0.307 77 A C 0.615 178.157 177.584 -0.070 0.000 1.532 77 A CA -0.007 52.023 52.037 -0.013 0.000 1.215 77 A CB -0.601 18.369 19.000 -0.051 0.000 1.127 77 A HN 1.014 nan 8.150 nan 0.000 0.543 78 G N 1.682 110.474 108.800 -0.013 0.000 2.885 78 G HA2 0.371 4.331 3.960 -0.000 0.000 0.685 78 G HA3 0.371 4.331 3.960 -0.000 0.000 0.685 78 G C -0.738 174.132 174.900 -0.050 0.000 1.216 78 G CA -0.391 44.689 45.100 -0.034 0.000 0.790 78 G HN 1.704 nan 8.290 nan 0.000 0.631 79 R N -0.245 120.095 120.500 -0.267 0.000 2.846 79 R HA 0.931 5.271 4.340 -0.000 0.000 0.263 79 R C -1.225 174.574 176.300 -0.836 0.000 1.080 79 R CA -1.157 54.643 56.100 -0.499 0.000 0.961 79 R CB 0.807 30.932 30.300 -0.291 0.000 1.231 79 R HN 0.541 nan 8.270 nan 0.000 0.465 80 F N -0.664 119.095 119.950 -0.319 0.000 2.522 80 F HA 0.530 5.057 4.527 -0.000 0.000 0.324 80 F C -0.304 175.184 175.800 -0.521 0.000 1.077 80 F CA -0.629 57.151 58.000 -0.367 0.000 0.944 80 F CB 2.064 40.757 39.000 -0.511 0.000 1.175 80 F HN 0.479 nan 8.300 nan 0.000 0.468 81 H N 1.511 120.598 119.070 0.029 0.000 2.637 81 H HA 0.414 4.970 4.556 -0.000 0.000 0.363 81 H C 0.551 175.807 175.328 -0.120 0.000 1.131 81 H CA -0.796 55.132 56.048 -0.199 0.000 1.183 81 H CB 1.845 31.095 29.762 -0.854 0.000 1.637 81 H HN 0.523 nan 8.280 nan 0.000 0.531 82 L N 1.161 122.419 121.223 0.060 0.000 2.191 82 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 82 L C 1.856 178.763 176.870 0.062 0.000 1.103 82 L CA 1.159 56.046 54.840 0.079 0.000 0.769 82 L CB -0.487 41.630 42.059 0.096 0.000 0.908 82 L HN 0.755 nan 8.230 nan 0.000 0.438 83 Y N 0.023 120.416 120.300 0.155 0.000 2.403 83 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 83 Y C 1.967 177.894 175.900 0.045 0.000 1.143 83 Y CA 0.617 58.762 58.100 0.074 0.000 1.257 83 Y CB -1.115 37.362 38.460 0.029 0.000 0.984 83 Y HN 0.185 nan 8.280 nan 0.000 0.550 84 E N 0.332 120.455 120.200 -0.128 0.000 2.347 84 E HA 0.120 4.470 4.350 -0.000 0.000 0.196 84 E C 1.759 178.237 176.600 -0.203 0.000 1.008 84 E CA 0.764 57.105 56.400 -0.097 0.000 0.852 84 E CB -0.225 29.406 29.700 -0.114 0.000 0.783 84 E HN 0.747 nan 8.360 nan 0.000 0.505 85 G N 0.828 109.532 108.800 -0.159 0.000 2.184 85 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 85 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 85 G C -0.269 174.527 174.900 -0.172 0.000 0.995 85 G CA -0.212 44.799 45.100 -0.148 0.000 0.651 85 G HN 0.377 nan 8.290 nan 0.000 0.511 86 H N 1.059 120.118 119.070 -0.019 0.000 2.928 86 H HA 0.379 4.935 4.556 -0.000 0.000 0.338 86 H C 0.565 175.865 175.328 -0.048 0.000 1.047 86 H CA 0.468 56.482 56.048 -0.057 0.000 1.435 86 H CB 0.682 30.393 29.762 -0.085 0.000 1.428 86 H HN 0.368 nan 8.280 nan 0.000 0.590 87 D N 3.554 123.990 120.400 0.061 0.000 2.488 87 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 87 D C -1.379 174.931 176.300 0.017 0.000 1.138 87 D CA -1.136 52.877 54.000 0.021 0.000 0.873 87 D CB 0.884 41.679 40.800 -0.008 0.000 1.183 87 D HN 0.308 nan 8.370 nan 0.000 0.458 88 P HA -0.227 nan 4.420 nan 0.000 0.216 88 P C 0.768 178.062 177.300 -0.010 0.000 1.154 88 P CA 1.761 64.863 63.100 0.003 0.000 0.865 88 P CB 0.028 31.732 31.700 0.007 0.000 0.789 89 A N -1.264 121.555 122.820 -0.001 0.000 1.972 89 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 89 A C 2.202 179.790 177.584 0.007 0.000 1.169 89 A CA 2.226 54.278 52.037 0.026 0.000 0.635 89 A CB -1.779 17.234 19.000 0.021 0.000 0.810 89 A HN 0.172 nan 8.150 nan 0.000 0.446 90 T N -0.269 114.245 114.554 -0.067 0.000 2.737 90 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 90 T C 1.871 176.420 174.700 -0.252 0.000 1.038 90 T CA 1.538 63.533 62.100 -0.175 0.000 1.144 90 T CB -0.460 68.282 68.868 -0.210 0.000 0.866 90 T HN 0.160 nan 8.240 nan 0.000 0.434 91 V N 1.767 121.562 119.914 -0.198 0.000 2.392 91 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 91 V C 2.805 178.814 176.094 -0.142 0.000 1.059 91 V CA 1.777 63.971 62.300 -0.176 0.000 1.051 91 V CB -1.086 30.688 31.823 -0.082 0.000 0.658 91 V HN 0.550 nan 8.190 nan 0.000 0.455 92 A N -1.022 121.735 122.820 -0.106 0.000 2.067 92 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 92 A C 2.004 179.493 177.584 -0.158 0.000 1.156 92 A CA 1.020 52.963 52.037 -0.157 0.000 0.683 92 A CB -0.593 18.336 19.000 -0.117 0.000 0.808 92 A HN 0.516 nan 8.150 nan 0.000 0.455 93 F N 1.982 121.838 119.950 -0.157 0.000 2.091 93 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 93 F C -0.818 174.913 175.800 -0.115 0.000 1.103 93 F CA 2.133 60.096 58.000 -0.062 0.000 1.228 93 F CB -1.047 37.853 39.000 -0.166 0.000 0.984 93 F HN 0.180 nan 8.300 nan 0.000 0.477 94 P HA -0.155 nan 4.420 nan 0.000 0.219 94 P C 2.026 179.195 177.300 -0.218 0.000 1.146 94 P CA 1.625 64.516 63.100 -0.348 0.000 0.808 94 P CB -0.118 31.405 31.700 -0.294 0.000 0.779 95 V N -1.765 117.992 119.914 -0.261 0.000 2.323 95 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 95 V C 2.169 178.147 176.094 -0.194 0.000 1.041 95 V CA 1.673 63.824 62.300 -0.249 0.000 1.025 95 V CB -1.462 30.147 31.823 -0.358 0.000 0.656 95 V HN -0.003 nan 8.190 nan 0.000 0.451 96 Y N -0.254 119.983 120.300 -0.106 0.000 2.165 96 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 96 Y C 2.246 178.148 175.900 0.002 0.000 1.155 96 Y CA 1.375 59.461 58.100 -0.023 0.000 1.164 96 Y CB -0.985 37.463 38.460 -0.020 0.000 0.978 96 Y HN 0.187 nan 8.280 nan 0.000 0.513 97 L N 0.406 121.573 121.223 -0.093 0.000 2.013 97 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 97 L C 2.386 179.321 176.870 0.109 0.000 1.073 97 L CA 2.100 56.907 54.840 -0.055 0.000 0.753 97 L CB -1.299 40.643 42.059 -0.194 0.000 0.890 97 L HN 0.152 nan 8.230 nan 0.000 0.432 98 A N -0.558 122.301 122.820 0.065 0.000 1.892 98 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 98 A C 2.439 180.057 177.584 0.057 0.000 1.188 98 A CA 2.128 54.210 52.037 0.075 0.000 0.631 98 A CB -0.769 18.242 19.000 0.017 0.000 0.822 98 A HN 0.483 nan 8.150 nan 0.000 0.447 99 K N -1.080 119.333 120.400 0.022 0.000 2.034 99 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 99 K C 1.779 178.273 176.600 -0.177 0.000 1.051 99 K CA 2.224 58.451 56.287 -0.099 0.000 0.931 99 K CB -0.475 31.927 32.500 -0.164 0.000 0.715 99 K HN 0.605 nan 8.250 nan 0.000 0.446 100 Y N 0.093 120.423 120.300 0.051 0.000 2.509 100 Y HA -0.083 4.466 4.550 -0.000 0.000 0.293 100 Y C 2.129 178.064 175.900 0.058 0.000 1.133 100 Y CA 0.314 58.442 58.100 0.047 0.000 1.283 100 Y CB 0.079 38.562 38.460 0.038 0.000 1.001 100 Y HN -0.153 nan 8.280 nan 0.000 0.555 101 V N -1.146 118.878 119.914 0.184 0.000 2.809 101 V HA -0.002 4.118 4.120 -0.000 0.000 0.256 101 V C 1.770 177.931 176.094 0.111 0.000 1.080 101 V CA 1.690 64.085 62.300 0.159 0.000 1.102 101 V CB -0.549 31.404 31.823 0.218 0.000 0.705 101 V HN 0.626 nan 8.190 nan 0.000 0.475 102 G N -0.027 108.812 108.800 0.066 0.000 2.198 102 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.156 102 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.156 102 G C 0.218 175.134 174.900 0.027 0.000 1.012 102 G CA -0.028 45.090 45.100 0.031 0.000 0.692 102 G HN 0.850 nan 8.290 nan 0.000 0.492 103 V N -1.928 118.004 119.914 0.029 0.000 2.924 103 V HA 0.827 4.947 4.120 -0.000 0.000 0.305 103 V C 0.921 177.021 176.094 0.009 0.000 1.073 103 V CA 1.427 63.739 62.300 0.020 0.000 1.098 103 V CB 1.316 33.142 31.823 0.004 0.000 1.000 103 V HN 1.053 nan 8.190 nan 0.000 0.484 104 K N 2.276 122.698 120.400 0.036 0.000 2.425 104 K HA 0.638 4.958 4.320 -0.000 0.000 0.201 104 K C 0.681 177.342 176.600 0.101 0.000 1.128 104 K CA 0.520 56.866 56.287 0.097 0.000 1.000 104 K CB 0.451 33.069 32.500 0.196 0.000 0.961 104 K HN 1.688 nan 8.250 nan 0.000 0.555 105 G N -0.346 108.395 108.800 -0.099 0.000 2.659 105 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 105 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 105 G C -1.510 173.382 174.900 -0.013 0.000 1.369 105 G CA -0.323 44.681 45.100 -0.161 0.000 0.937 105 G HN 0.311 nan 8.290 nan 0.000 0.485 106 V N 0.611 120.614 119.914 0.148 0.000 2.588 106 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 106 V C -0.288 175.754 176.094 -0.087 0.000 1.042 106 V CA -0.837 61.476 62.300 0.021 0.000 0.877 106 V CB 1.738 33.536 31.823 -0.041 0.000 0.996 106 V HN 0.590 nan 8.190 nan 0.000 0.425 107 V N 5.194 125.027 119.914 -0.135 0.000 2.333 107 V HA 0.361 4.481 4.120 -0.000 0.000 0.274 107 V C -0.031 175.955 176.094 -0.181 0.000 1.028 107 V CA -0.512 61.632 62.300 -0.260 0.000 0.851 107 V CB 1.532 33.254 31.823 -0.167 0.000 1.000 107 V HN 0.645 nan 8.190 nan 0.000 0.456 108 V N 4.963 124.742 119.914 -0.226 0.000 2.383 108 V HA 0.431 4.550 4.120 -0.000 0.000 0.275 108 V C 0.710 176.707 176.094 -0.160 0.000 1.036 108 V CA -0.322 61.868 62.300 -0.184 0.000 0.889 108 V CB 1.523 33.219 31.823 -0.212 0.000 0.985 108 V HN 0.994 nan 8.190 nan 0.000 0.459 109 T N 2.341 116.830 114.554 -0.107 0.000 2.927 109 T HA 0.736 5.086 4.350 -0.000 0.000 0.281 109 T C -0.409 174.236 174.700 -0.092 0.000 0.998 109 T CA -0.747 61.310 62.100 -0.071 0.000 1.019 109 T CB 1.803 70.631 68.868 -0.067 0.000 1.061 109 T HN 0.847 nan 8.240 nan 0.000 0.518 110 N N -0.777 117.881 118.700 -0.071 0.000 2.825 110 N HA 0.572 5.312 4.740 -0.000 0.000 0.253 110 N C -1.603 173.932 175.510 0.041 0.000 1.426 110 N CA -1.097 51.943 53.050 -0.017 0.000 0.851 110 N CB 1.249 39.690 38.487 -0.078 0.000 1.470 110 N HN 0.950 nan 8.380 nan 0.000 0.517 111 A N -0.247 122.638 122.820 0.110 0.000 2.290 111 A HA 0.868 5.188 4.320 -0.000 0.000 0.310 111 A C -0.395 177.300 177.584 0.186 0.000 1.202 111 A CA -0.137 51.975 52.037 0.125 0.000 0.837 111 A CB -0.107 18.971 19.000 0.130 0.000 1.139 111 A HN 1.075 nan 8.150 nan 0.000 0.509 112 A N 1.670 124.589 122.820 0.165 0.000 2.498 112 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 112 A C 0.153 177.817 177.584 0.133 0.000 1.075 112 A CA -0.089 52.069 52.037 0.202 0.000 0.714 112 A CB 1.304 20.472 19.000 0.281 0.000 1.299 112 A HN 1.759 nan 8.150 nan 0.000 0.407 113 G N 0.294 109.162 108.800 0.114 0.000 2.353 113 G HA2 0.615 4.575 3.960 -0.000 0.000 0.284 113 G HA3 0.615 4.575 3.960 -0.000 0.000 0.284 113 G C 0.174 175.135 174.900 0.101 0.000 1.172 113 G CA 0.355 45.497 45.100 0.070 0.000 0.854 113 G HN 1.547 nan 8.290 nan 0.000 0.485 114 A N 2.627 125.510 122.820 0.105 0.000 2.347 114 A HA 0.501 4.821 4.320 -0.000 0.000 0.287 114 A C 1.050 178.658 177.584 0.039 0.000 1.199 114 A CA -0.548 51.577 52.037 0.146 0.000 0.851 114 A CB 0.238 19.359 19.000 0.202 0.000 1.118 114 A HN 0.671 nan 8.150 nan 0.000 0.525 115 I N 1.643 122.214 120.570 0.002 0.000 2.731 115 I HA -0.021 4.149 4.170 -0.000 0.000 0.260 115 I C 1.018 177.049 176.117 -0.142 0.000 1.138 115 I CA 0.082 61.356 61.300 -0.043 0.000 1.461 115 I CB -0.072 37.922 38.000 -0.011 0.000 1.128 115 I HN 0.648 nan 8.210 nan 0.000 0.438 116 N N 3.480 121.994 118.700 -0.311 0.000 2.431 116 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 116 N C -1.718 173.560 175.510 -0.386 0.000 1.184 116 N CA -1.487 51.259 53.050 -0.507 0.000 0.943 116 N CB 1.202 39.017 38.487 -1.120 0.000 1.080 116 N HN 0.026 nan 8.380 nan 0.000 0.477 117 P HA -0.036 nan 4.420 nan 0.000 0.237 117 P C 0.248 177.508 177.300 -0.067 0.000 1.178 117 P CA 0.897 63.933 63.100 -0.106 0.000 0.766 117 P CB 0.430 32.085 31.700 -0.076 0.000 0.876 118 E N -1.038 119.097 120.200 -0.108 0.000 2.358 118 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 118 E C 0.153 176.881 176.600 0.213 0.000 1.010 118 E CA 0.232 56.643 56.400 0.018 0.000 0.856 118 E CB -0.133 29.578 29.700 0.019 0.000 0.795 118 E HN 0.234 nan 8.360 nan 0.000 0.504 119 F N 1.484 121.435 119.950 0.003 0.000 2.399 119 F HA 0.374 4.901 4.527 -0.000 0.000 0.342 119 F C 0.971 176.770 175.800 -0.001 0.000 1.106 119 F CA -1.006 56.996 58.000 0.004 0.000 1.196 119 F CB 0.317 39.323 39.000 0.010 0.000 1.163 119 F HN -0.279 nan 8.300 nan 0.000 0.547 120 K N 3.259 123.770 120.400 0.185 0.000 2.259 120 K HA 0.697 5.016 4.320 -0.000 0.000 0.249 120 K C -3.084 173.551 176.600 0.057 0.000 0.942 120 K CA -2.194 54.147 56.287 0.091 0.000 0.816 120 K CB 0.861 33.394 32.500 0.055 0.000 1.155 120 K HN 0.356 nan 8.250 nan 0.000 0.428 121 P HA 0.157 nan 4.420 nan 0.000 0.264 121 P C 1.007 178.306 177.300 -0.001 0.000 1.183 121 P CA 2.009 65.119 63.100 0.017 0.000 0.763 121 P CB 0.854 32.558 31.700 0.007 0.000 0.807 122 G N 1.679 110.473 108.800 -0.011 0.000 2.234 122 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 122 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 122 G C 0.071 174.945 174.900 -0.044 0.000 0.997 122 G CA -0.341 44.743 45.100 -0.027 0.000 0.623 122 G HN 0.544 nan 8.290 nan 0.000 0.514 123 E N 0.668 120.840 120.200 -0.047 0.000 2.373 123 E HA 0.469 4.818 4.350 -0.000 0.000 0.263 123 E C 0.162 176.695 176.600 -0.111 0.000 1.073 123 E CA -0.424 55.926 56.400 -0.083 0.000 0.894 123 E CB 0.924 30.565 29.700 -0.099 0.000 1.008 123 E HN 0.213 nan 8.360 nan 0.000 0.420 124 I N 3.479 123.969 120.570 -0.134 0.000 2.336 124 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 124 I C -0.162 175.864 176.117 -0.151 0.000 0.991 124 I CA -0.571 60.646 61.300 -0.139 0.000 1.227 124 I CB 0.564 38.453 38.000 -0.186 0.000 1.366 124 I HN 0.340 nan 8.210 nan 0.000 0.466 125 I N 6.180 126.667 120.570 -0.138 0.000 2.474 125 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 125 I C -0.208 175.893 176.117 -0.026 0.000 1.005 125 I CA -0.864 60.317 61.300 -0.197 0.000 1.113 125 I CB 2.334 40.101 38.000 -0.389 0.000 1.289 125 I HN 0.287 nan 8.210 nan 0.000 0.436 126 L N 7.179 128.388 121.223 -0.024 0.000 2.315 126 L HA 0.306 4.646 4.340 -0.000 0.000 0.283 126 L C -0.420 176.388 176.870 -0.104 0.000 1.089 126 L CA -0.146 54.658 54.840 -0.060 0.000 0.833 126 L CB 1.224 43.251 42.059 -0.053 0.000 1.170 126 L HN 0.250 nan 8.230 nan 0.000 0.442 127 V N 7.382 127.199 119.914 -0.162 0.000 2.455 127 V HA 0.140 4.260 4.120 -0.000 0.000 0.273 127 V C 1.239 177.268 176.094 -0.107 0.000 1.045 127 V CA -0.319 61.921 62.300 -0.099 0.000 0.976 127 V CB 1.120 32.866 31.823 -0.129 0.000 0.993 127 V HN 0.809 nan 8.190 nan 0.000 0.475 128 R N 3.134 123.610 120.500 -0.040 0.000 2.173 128 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 128 R C 0.180 176.467 176.300 -0.022 0.000 1.035 128 R CA 0.876 56.955 56.100 -0.035 0.000 1.004 128 R CB 0.050 30.347 30.300 -0.004 0.000 0.917 128 R HN 0.804 nan 8.270 nan 0.000 0.462 129 D N -1.351 119.049 120.400 -0.000 0.000 2.622 129 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 129 D C -1.248 175.075 176.300 0.038 0.000 1.246 129 D CA -0.543 53.462 54.000 0.009 0.000 0.795 129 D CB 1.556 42.363 40.800 0.013 0.000 1.369 129 D HN 0.057 nan 8.370 nan 0.000 0.425 130 I N -1.127 119.467 120.570 0.039 0.000 2.646 130 I HA 0.666 4.835 4.170 -0.000 0.000 0.299 130 I C -0.818 175.315 176.117 0.027 0.000 1.036 130 I CA -0.922 60.424 61.300 0.077 0.000 1.074 130 I CB 2.066 40.126 38.000 0.099 0.000 1.258 130 I HN 0.233 nan 8.210 nan 0.000 0.430 131 I N 4.009 124.573 120.570 -0.011 0.000 2.406 131 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 131 I C -0.461 175.623 176.117 -0.056 0.000 0.999 131 I CA -0.470 60.803 61.300 -0.045 0.000 1.124 131 I CB 1.622 39.549 38.000 -0.121 0.000 1.289 131 I HN 0.592 nan 8.210 nan 0.000 0.441 132 N N 6.023 124.691 118.700 -0.053 0.000 2.439 132 N HA 0.180 4.920 4.740 -0.000 0.000 0.243 132 N C -0.591 174.748 175.510 -0.285 0.000 1.088 132 N CA 0.060 53.024 53.050 -0.143 0.000 0.940 132 N CB 0.280 38.662 38.487 -0.175 0.000 1.180 132 N HN 0.380 nan 8.380 nan 0.000 0.505 133 F N 2.790 122.453 119.950 -0.478 0.000 2.772 133 F HA 0.352 4.878 4.527 -0.000 0.000 0.302 133 F C 1.330 176.989 175.800 -0.235 0.000 1.136 133 F CA -0.118 57.598 58.000 -0.474 0.000 1.322 133 F CB 0.150 39.025 39.000 -0.209 0.000 0.967 133 F HN 0.535 nan 8.300 nan 0.000 0.513 134 M N -1.592 117.871 119.600 -0.228 0.000 2.466 134 M HA 0.078 4.557 4.480 -0.000 0.000 0.265 134 M C 0.159 176.487 176.300 0.047 0.000 1.122 134 M CA 0.484 55.776 55.300 -0.013 0.000 1.157 134 M CB 0.186 32.786 32.600 -0.000 0.000 1.352 134 M HN 0.018 nan 8.290 nan 0.000 0.464 135 F N 0.960 120.894 119.950 -0.026 0.000 3.080 135 F HA -0.265 4.262 4.527 -0.000 0.000 0.292 135 F C 0.150 175.940 175.800 -0.016 0.000 0.891 135 F CA 0.482 58.455 58.000 -0.047 0.000 1.086 135 F CB -1.957 36.986 39.000 -0.095 0.000 1.095 135 F HN 0.151 nan 8.300 nan 0.000 0.633 136 R N 0.092 120.621 120.500 0.049 0.000 2.795 136 R HA 0.679 5.019 4.340 -0.000 0.000 0.275 136 R C -0.578 175.724 176.300 0.004 0.000 0.981 136 R CA -1.050 55.075 56.100 0.042 0.000 0.917 136 R CB 1.887 32.215 30.300 0.047 0.000 1.202 136 R HN 0.102 nan 8.270 nan 0.000 0.469 137 N N 1.781 120.486 118.700 0.007 0.000 2.425 137 N HA 0.208 4.948 4.740 -0.000 0.000 0.289 137 N C -2.301 173.202 175.510 -0.012 0.000 1.074 137 N CA -1.718 51.328 53.050 -0.008 0.000 0.905 137 N CB 2.235 40.719 38.487 -0.003 0.000 1.586 137 N HN 0.275 nan 8.380 nan 0.000 0.490 138 P HA -0.007 nan 4.420 nan 0.000 0.225 138 P C 1.019 178.305 177.300 -0.023 0.000 1.148 138 P CA 0.694 63.788 63.100 -0.009 0.000 0.779 138 P CB 0.542 32.239 31.700 -0.004 0.000 0.780 139 L N -1.220 119.962 121.223 -0.068 0.000 2.591 139 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 139 L C 1.659 178.477 176.870 -0.088 0.000 1.133 139 L CA -0.304 54.456 54.840 -0.133 0.000 0.880 139 L CB -0.531 41.398 42.059 -0.216 0.000 1.033 139 L HN -0.094 nan 8.230 nan 0.000 0.450 140 R N 1.396 121.869 120.500 -0.045 0.000 2.537 140 R HA 0.393 4.733 4.340 -0.000 0.000 0.280 140 R C 0.293 176.573 176.300 -0.034 0.000 1.058 140 R CA 0.948 57.032 56.100 -0.027 0.000 1.057 140 R CB 0.360 30.657 30.300 -0.005 0.000 0.973 140 R HN 0.220 nan 8.270 nan 0.000 0.438 141 G N 3.984 112.764 108.800 -0.034 0.000 2.434 141 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.671 141 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.671 141 G C -2.692 172.177 174.900 -0.051 0.000 1.280 141 G CA -0.811 44.268 45.100 -0.036 0.000 0.975 141 G HN 0.596 nan 8.290 nan 0.000 0.510 142 P HA 0.303 nan 4.420 nan 0.000 0.269 142 P C -0.401 176.861 177.300 -0.063 0.000 1.215 142 P CA -0.090 62.979 63.100 -0.053 0.000 0.780 142 P CB 0.678 32.353 31.700 -0.042 0.000 0.898 143 N N 0.825 119.485 118.700 -0.067 0.000 2.372 143 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 143 N C -1.191 174.299 175.510 -0.033 0.000 1.024 143 N CA -0.530 52.489 53.050 -0.052 0.000 0.873 143 N CB 0.749 39.191 38.487 -0.074 0.000 1.206 143 N HN 0.189 nan 8.380 nan 0.000 0.486 144 D N 2.696 123.084 120.400 -0.019 0.000 2.396 144 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 144 D C 0.796 177.085 176.300 -0.018 0.000 1.121 144 D CA 0.009 53.992 54.000 -0.029 0.000 0.853 144 D CB 1.123 41.890 40.800 -0.055 0.000 1.043 144 D HN 0.739 nan 8.370 nan 0.000 0.500 145 E N 2.224 122.410 120.200 -0.024 0.000 2.409 145 E HA -0.134 4.215 4.350 -0.000 0.000 0.198 145 E C 1.776 178.356 176.600 -0.034 0.000 1.024 145 E CA 0.858 57.241 56.400 -0.028 0.000 0.861 145 E CB -0.319 29.369 29.700 -0.021 0.000 0.788 145 E HN 0.272 nan 8.360 nan 0.000 0.521 146 K N -0.618 119.766 120.400 -0.026 0.000 2.228 146 K HA 0.201 4.521 4.320 -0.000 0.000 0.202 146 K C 2.128 178.735 176.600 0.011 0.000 1.051 146 K CA 0.784 57.068 56.287 -0.005 0.000 0.960 146 K CB -0.289 32.212 32.500 0.001 0.000 0.743 146 K HN 0.701 nan 8.250 nan 0.000 0.458 147 I N -1.047 119.503 120.570 -0.032 0.000 2.339 147 I HA 0.151 4.320 4.170 -0.000 0.000 0.245 147 I C 1.402 177.370 176.117 -0.248 0.000 1.096 147 I CA 0.959 62.224 61.300 -0.057 0.000 1.408 147 I CB 0.139 38.062 38.000 -0.128 0.000 1.092 147 I HN 0.379 nan 8.210 nan 0.000 0.423 148 G N -0.075 108.481 108.800 -0.406 0.000 2.488 148 G HA2 0.366 4.325 3.960 -0.000 0.000 0.301 148 G HA3 0.366 4.325 3.960 -0.000 0.000 0.301 148 G C -3.019 171.731 174.900 -0.250 0.000 1.339 148 G CA -0.601 44.151 45.100 -0.579 0.000 0.803 148 G HN -0.253 nan 8.290 nan 0.000 0.482 149 P HA 0.235 nan 4.420 nan 0.000 0.274 149 P C 0.407 177.748 177.300 0.069 0.000 1.246 149 P CA -0.342 62.773 63.100 0.025 0.000 0.795 149 P CB 1.792 33.528 31.700 0.060 0.000 1.006 150 R N 1.330 121.762 120.500 -0.113 0.000 2.096 150 R HA -0.015 4.324 4.340 -0.000 0.000 0.235 150 R C 0.169 176.127 176.300 -0.569 0.000 1.127 150 R CA 1.680 57.514 56.100 -0.442 0.000 0.968 150 R CB -0.670 29.180 30.300 -0.750 0.000 0.861 150 R HN 0.424 nan 8.270 nan 0.000 0.440 151 F N 1.446 121.446 119.950 0.083 0.000 2.564 151 F HA 0.434 4.961 4.527 -0.000 0.000 0.361 151 F C -2.111 173.736 175.800 0.077 0.000 1.161 151 F CA -3.074 54.966 58.000 0.066 0.000 1.198 151 F CB 0.937 39.964 39.000 0.045 0.000 1.424 151 F HN -0.099 nan 8.300 nan 0.000 0.517 152 P HA 0.014 nan 4.420 nan 0.000 0.265 152 P C -0.296 177.090 177.300 0.144 0.000 1.193 152 P CA -0.045 63.163 63.100 0.180 0.000 0.765 152 P CB 0.673 32.489 31.700 0.193 0.000 0.823 153 D N 2.882 123.349 120.400 0.112 0.000 2.383 153 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 153 D C 0.159 176.501 176.300 0.069 0.000 1.166 153 D CA 0.263 54.311 54.000 0.081 0.000 0.879 153 D CB 0.337 41.176 40.800 0.065 0.000 1.164 153 D HN 0.109 nan 8.370 nan 0.000 0.462 154 M N 2.752 122.387 119.600 0.058 0.000 2.692 154 M HA 0.095 4.575 4.480 -0.000 0.000 0.372 154 M C 1.146 177.467 176.300 0.035 0.000 1.192 154 M CA -0.165 55.162 55.300 0.045 0.000 0.928 154 M CB 0.042 32.668 32.600 0.044 0.000 1.366 154 M HN 0.272 nan 8.290 nan 0.000 0.517 155 S N 0.580 116.301 115.700 0.035 0.000 2.423 155 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 155 S C 0.943 175.557 174.600 0.024 0.000 1.014 155 S CA 0.792 59.009 58.200 0.028 0.000 0.965 155 S CB 0.187 63.403 63.200 0.027 0.000 0.785 155 S HN 0.440 nan 8.310 nan 0.000 0.495 156 S N 0.530 116.246 115.700 0.026 0.000 2.359 156 S HA 0.260 4.730 4.470 -0.000 0.000 0.148 156 S C 0.768 175.382 174.600 0.024 0.000 1.610 156 S CA -0.363 57.851 58.200 0.023 0.000 1.274 156 S CB 1.160 64.377 63.200 0.027 0.000 1.380 156 S HN 0.097 nan 8.310 nan 0.000 0.380 157 V N 0.790 120.713 119.914 0.015 0.000 2.287 157 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 157 V C 1.093 177.189 176.094 0.002 0.000 1.053 157 V CA 1.455 63.760 62.300 0.008 0.000 1.027 157 V CB -0.140 31.680 31.823 -0.006 0.000 0.646 157 V HN 0.545 nan 8.190 nan 0.000 0.447 158 V N 1.356 121.262 119.914 -0.013 0.000 2.432 158 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 158 V C -0.044 176.065 176.094 0.025 0.000 1.046 158 V CA -0.623 61.658 62.300 -0.032 0.000 0.945 158 V CB 1.054 32.827 31.823 -0.084 0.000 0.992 158 V HN 0.457 nan 8.190 nan 0.000 0.471 159 D N 7.232 127.687 120.400 0.091 0.000 2.451 159 D HA 0.059 4.699 4.640 -0.000 0.000 0.254 159 D C -1.428 174.950 176.300 0.129 0.000 1.204 159 D CA -0.815 53.278 54.000 0.155 0.000 0.896 159 D CB 1.366 42.356 40.800 0.317 0.000 1.136 159 D HN 0.276 nan 8.370 nan 0.000 0.499 160 P HA -0.157 nan 4.420 nan 0.000 0.215 160 P C 0.994 178.347 177.300 0.088 0.000 1.153 160 P CA 0.945 64.084 63.100 0.065 0.000 0.853 160 P CB 0.248 31.974 31.700 0.045 0.000 0.788 161 E N -1.734 118.526 120.200 0.100 0.000 2.046 161 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 161 E C 1.870 178.582 176.600 0.188 0.000 0.982 161 E CA 0.856 57.314 56.400 0.097 0.000 0.800 161 E CB -0.944 28.779 29.700 0.039 0.000 0.756 161 E HN 0.293 nan 8.360 nan 0.000 0.449 162 W N 1.876 123.195 121.300 0.032 0.000 2.317 162 W HA -0.188 4.472 4.660 -0.000 0.000 0.318 162 W C 2.426 178.968 176.519 0.038 0.000 1.227 162 W CA 2.031 59.418 57.345 0.071 0.000 1.269 162 W CB -0.915 28.617 29.460 0.121 0.000 1.155 162 W HN 0.060 nan 8.180 nan 0.000 0.484 163 A N 0.239 123.172 122.820 0.190 0.000 1.908 163 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 163 A C 2.217 179.836 177.584 0.060 0.000 1.181 163 A CA 2.103 54.152 52.037 0.021 0.000 0.627 163 A CB -0.954 18.027 19.000 -0.032 0.000 0.818 163 A HN 0.378 nan 8.150 nan 0.000 0.445 164 R N -0.037 120.514 120.500 0.085 0.000 2.073 164 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 164 R C 2.026 178.377 176.300 0.086 0.000 1.134 164 R CA 1.871 58.013 56.100 0.070 0.000 0.952 164 R CB -0.254 30.083 30.300 0.061 0.000 0.850 164 R HN 0.521 nan 8.270 nan 0.000 0.433 165 K N 0.089 120.564 120.400 0.125 0.000 2.097 165 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 165 K C 2.130 178.815 176.600 0.141 0.000 1.050 165 K CA 1.333 57.697 56.287 0.130 0.000 0.938 165 K CB -0.086 32.507 32.500 0.155 0.000 0.718 165 K HN 0.237 nan 8.250 nan 0.000 0.442 166 I N 1.305 121.974 120.570 0.164 0.000 2.179 166 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 166 I C 2.521 178.695 176.117 0.093 0.000 1.088 166 I CA 1.209 62.592 61.300 0.138 0.000 1.357 166 I CB -0.179 37.892 38.000 0.118 0.000 1.051 166 I HN 0.183 nan 8.210 nan 0.000 0.409 167 Q N 0.515 120.358 119.800 0.071 0.000 2.167 167 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 167 Q C 2.025 178.052 176.000 0.044 0.000 0.970 167 Q CA 1.313 57.146 55.803 0.050 0.000 0.855 167 Q CB -0.246 28.514 28.738 0.036 0.000 0.911 167 Q HN 0.584 nan 8.270 nan 0.000 0.438 168 E N 0.311 120.541 120.200 0.050 0.000 2.118 168 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 168 E C 2.077 178.700 176.600 0.039 0.000 0.992 168 E CA 0.873 57.298 56.400 0.042 0.000 0.804 168 E CB -0.013 29.713 29.700 0.045 0.000 0.741 168 E HN 0.180 nan 8.360 nan 0.000 0.458 169 R N 0.241 120.770 120.500 0.047 0.000 2.066 169 R HA 0.009 4.348 4.340 -0.000 0.000 0.224 169 R C 2.082 178.398 176.300 0.027 0.000 1.122 169 R CA 0.788 56.912 56.100 0.040 0.000 0.974 169 R CB 0.161 30.491 30.300 0.051 0.000 0.871 169 R HN 0.123 nan 8.270 nan 0.000 0.435 170 L N -0.486 120.754 121.223 0.029 0.000 2.470 170 L HA 0.220 4.560 4.340 -0.000 0.000 0.219 170 L C 0.459 177.334 176.870 0.007 0.000 1.071 170 L CA -0.051 54.795 54.840 0.011 0.000 0.850 170 L CB 0.343 42.405 42.059 0.005 0.000 1.040 170 L HN 0.065 nan 8.230 nan 0.000 0.475 171 S N 1.463 117.173 115.700 0.017 0.000 3.550 171 S HA -0.142 4.328 4.470 -0.000 0.000 0.372 171 S C 0.311 174.913 174.600 0.003 0.000 0.966 171 S CA 0.231 58.439 58.200 0.013 0.000 1.229 171 S CB -1.663 61.543 63.200 0.011 0.000 0.917 171 S HN 0.234 nan 8.310 nan 0.000 0.496 172 L N 0.394 121.619 121.223 0.002 0.000 2.453 172 L HA 0.281 4.621 4.340 -0.000 0.000 0.261 172 L C 1.070 177.924 176.870 -0.027 0.000 1.179 172 L CA -0.411 54.416 54.840 -0.021 0.000 0.813 172 L CB 0.315 42.369 42.059 -0.007 0.000 1.110 172 L HN 0.182 nan 8.230 nan 0.000 0.466 173 K N 1.047 121.405 120.400 -0.070 0.000 2.380 173 K HA 0.119 4.439 4.320 -0.000 0.000 0.267 173 K C -0.550 176.007 176.600 -0.072 0.000 0.990 173 K CA 0.168 56.416 56.287 -0.066 0.000 0.946 173 K CB 0.364 32.766 32.500 -0.165 0.000 0.937 173 K HN 0.472 nan 8.250 nan 0.000 0.491 174 E N -0.331 119.885 120.200 0.026 0.000 2.277 174 E HA 0.602 4.951 4.350 -0.000 0.000 0.266 174 E C -0.447 176.259 176.600 0.178 0.000 0.901 174 E CA -1.047 55.380 56.400 0.044 0.000 0.782 174 E CB 2.144 31.868 29.700 0.040 0.000 1.228 174 E HN 0.664 nan 8.360 nan 0.000 0.424 175 G N 0.008 108.904 108.800 0.160 0.000 2.646 175 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 175 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 175 G C -1.451 173.539 174.900 0.149 0.000 1.445 175 G CA -0.550 44.701 45.100 0.253 0.000 0.814 175 G HN 0.292 nan 8.290 nan 0.000 0.495 176 V N 0.842 120.833 119.914 0.129 0.000 2.407 176 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 176 V C -0.777 175.384 176.094 0.111 0.000 1.037 176 V CA -0.581 61.771 62.300 0.087 0.000 0.900 176 V CB 1.095 32.937 31.823 0.031 0.000 0.983 176 V HN 0.667 nan 8.190 nan 0.000 0.459 177 Y N 5.924 126.210 120.300 -0.022 0.000 2.328 177 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 177 Y C -0.314 175.535 175.900 -0.086 0.000 1.008 177 Y CA -0.669 57.410 58.100 -0.035 0.000 1.129 177 Y CB 1.328 39.771 38.460 -0.030 0.000 1.185 177 Y HN 0.632 nan 8.280 nan 0.000 0.476 178 I N 6.275 126.468 120.570 -0.629 0.000 2.336 178 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 178 I C 0.118 175.713 176.117 -0.870 0.000 0.991 178 I CA -0.424 60.491 61.300 -0.641 0.000 1.227 178 I CB 0.656 38.216 38.000 -0.733 0.000 1.366 178 I HN 0.873 nan 8.210 nan 0.000 0.466 179 G N 7.156 115.675 108.800 -0.469 0.000 2.338 179 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 179 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 179 G C -0.770 174.065 174.900 -0.108 0.000 1.140 179 G CA -0.332 44.645 45.100 -0.203 0.000 0.860 179 G HN 0.678 nan 8.290 nan 0.000 0.470 180 V N 1.473 121.377 119.914 -0.018 0.000 3.130 180 V HA 0.573 4.692 4.120 -0.000 0.000 0.310 180 V C 0.990 177.175 176.094 0.150 0.000 1.158 180 V CA -0.896 61.456 62.300 0.086 0.000 1.029 180 V CB 1.620 33.515 31.823 0.120 0.000 1.057 180 V HN 0.645 nan 8.190 nan 0.000 0.436 181 L N 2.760 124.087 121.223 0.174 0.000 2.072 181 L HA 0.527 4.867 4.340 -0.000 0.000 0.205 181 L C 1.479 178.479 176.870 0.216 0.000 1.079 181 L CA 2.619 57.573 54.840 0.190 0.000 0.752 181 L CB -0.897 41.262 42.059 0.165 0.000 0.906 181 L HN 1.795 nan 8.230 nan 0.000 0.436 182 G N -0.893 107.993 108.800 0.143 0.000 2.601 182 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 182 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 182 G C -1.597 173.315 174.900 0.020 0.000 1.289 182 G CA 0.092 45.209 45.100 0.029 0.000 0.920 182 G HN 0.343 nan 8.290 nan 0.000 0.571 183 P HA 0.153 nan 4.420 nan 0.000 0.245 183 P C 0.951 177.989 177.300 -0.436 0.000 1.203 183 P CA 1.049 63.901 63.100 -0.413 0.000 0.792 183 P CB -0.137 31.264 31.700 -0.500 0.000 0.997 184 S N -0.113 115.438 115.700 -0.248 0.000 2.579 184 S HA 0.150 4.620 4.470 -0.000 0.000 0.275 184 S C 0.117 174.600 174.600 -0.194 0.000 1.345 184 S CA -0.427 57.638 58.200 -0.225 0.000 1.031 184 S CB -0.080 63.073 63.200 -0.078 0.000 0.892 184 S HN -0.038 nan 8.310 nan 0.000 0.529 185 Y N 0.868 121.157 120.300 -0.019 0.000 2.260 185 Y HA 0.362 4.911 4.550 -0.000 0.000 0.339 185 Y C 1.074 176.986 175.900 0.020 0.000 1.317 185 Y CA -0.745 57.357 58.100 0.003 0.000 1.514 185 Y CB 0.268 38.725 38.460 -0.004 0.000 1.382 185 Y HN 0.618 nan 8.280 nan 0.000 0.581 186 E N -0.500 119.843 120.200 0.237 0.000 2.318 186 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 186 E C -0.222 176.404 176.600 0.043 0.000 1.069 186 E CA -0.566 55.902 56.400 0.113 0.000 0.893 186 E CB 0.411 30.166 29.700 0.091 0.000 1.076 186 E HN 0.542 nan 8.360 nan 0.000 0.414 187 T N -1.698 112.846 114.554 -0.016 0.000 2.874 187 T HA 0.271 4.621 4.350 -0.000 0.000 0.281 187 T C -1.899 172.757 174.700 -0.073 0.000 0.994 187 T CA -1.847 60.233 62.100 -0.033 0.000 1.015 187 T CB 1.088 69.933 68.868 -0.038 0.000 1.028 187 T HN 0.083 nan 8.240 nan 0.000 0.523 188 P HA -0.054 nan 4.420 nan 0.000 0.215 188 P C 1.686 178.926 177.300 -0.101 0.000 1.153 188 P CA 1.574 64.631 63.100 -0.072 0.000 0.853 188 P CB -0.338 31.333 31.700 -0.050 0.000 0.788 189 A N 0.016 122.779 122.820 -0.095 0.000 1.883 189 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 189 A C 2.188 179.659 177.584 -0.188 0.000 1.186 189 A CA 1.923 53.894 52.037 -0.109 0.000 0.624 189 A CB -1.363 17.590 19.000 -0.077 0.000 0.822 189 A HN 0.179 nan 8.150 nan 0.000 0.444 190 E N -0.531 119.519 120.200 -0.250 0.000 2.077 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 190 E C 1.855 177.963 176.600 -0.819 0.000 0.989 190 E CA 1.135 57.234 56.400 -0.501 0.000 0.800 190 E CB -0.174 29.274 29.700 -0.419 0.000 0.746 190 E HN 0.533 nan 8.360 nan 0.000 0.452 191 I N 0.854 121.145 120.570 -0.464 0.000 2.315 191 I HA -0.203 3.966 4.170 -0.000 0.000 0.248 191 I C 2.150 178.141 176.117 -0.209 0.000 1.117 191 I CA 1.310 62.422 61.300 -0.313 0.000 1.404 191 I CB -0.778 37.149 38.000 -0.122 0.000 1.071 191 I HN 0.105 nan 8.210 nan 0.000 0.419 192 R N 0.022 120.416 120.500 -0.178 0.000 2.115 192 R HA -0.073 4.266 4.340 -0.000 0.000 0.230 192 R C 2.328 178.567 176.300 -0.101 0.000 1.111 192 R CA 0.810 56.846 56.100 -0.108 0.000 0.976 192 R CB -0.295 29.955 30.300 -0.084 0.000 0.870 192 R HN 0.199 nan 8.270 nan 0.000 0.445 193 V N 0.899 120.709 119.914 -0.173 0.000 2.255 193 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 193 V C 2.073 178.179 176.094 0.020 0.000 1.051 193 V CA 1.805 64.048 62.300 -0.094 0.000 1.018 193 V CB -0.534 31.206 31.823 -0.138 0.000 0.641 193 V HN 0.127 nan 8.190 nan 0.000 0.445 194 F N 1.216 121.100 119.950 -0.110 0.000 2.171 194 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 194 F C 2.751 178.471 175.800 -0.135 0.000 1.090 194 F CA 1.138 59.032 58.000 -0.177 0.000 1.293 194 F CB -1.580 37.309 39.000 -0.184 0.000 1.013 194 F HN 0.357 nan 8.300 nan 0.000 0.486 195 E N 0.868 121.106 120.200 0.063 0.000 2.051 195 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 195 E C 2.113 178.711 176.600 -0.003 0.000 0.991 195 E CA 1.633 58.035 56.400 0.005 0.000 0.799 195 E CB -0.919 28.766 29.700 -0.025 0.000 0.748 195 E HN 0.448 nan 8.360 nan 0.000 0.449 196 K N -0.485 119.916 120.400 0.001 0.000 2.152 196 K HA 0.047 4.366 4.320 -0.000 0.000 0.206 196 K C 2.112 178.719 176.600 0.012 0.000 1.048 196 K CA 1.236 57.525 56.287 0.004 0.000 0.933 196 K CB -0.184 32.322 32.500 0.009 0.000 0.721 196 K HN 0.328 nan 8.250 nan 0.000 0.447 197 L N -0.359 120.874 121.223 0.017 0.000 2.599 197 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 197 L C 0.993 177.848 176.870 -0.025 0.000 1.141 197 L CA 0.426 55.266 54.840 0.001 0.000 0.877 197 L CB -0.016 42.030 42.059 -0.023 0.000 1.009 197 L HN 0.466 nan 8.230 nan 0.000 0.447 198 G N 0.039 108.825 108.800 -0.023 0.000 2.144 198 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 198 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 198 G C 0.271 175.146 174.900 -0.041 0.000 0.988 198 G CA -0.081 45.003 45.100 -0.027 0.000 0.659 198 G HN 0.451 nan 8.290 nan 0.000 0.522 199 A N 0.018 122.803 122.820 -0.059 0.000 2.363 199 A HA 0.635 4.955 4.320 -0.000 0.000 0.270 199 A C 0.987 178.546 177.584 -0.042 0.000 1.121 199 A CA 0.424 52.416 52.037 -0.075 0.000 0.800 199 A CB 0.467 19.371 19.000 -0.159 0.000 1.052 199 A HN 0.174 nan 8.150 nan 0.000 0.493 200 D N 1.125 121.519 120.400 -0.011 0.000 2.301 200 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 200 D C -0.032 176.319 176.300 0.086 0.000 0.979 200 D CA 1.062 55.053 54.000 -0.014 0.000 0.874 200 D CB 0.285 41.136 40.800 0.085 0.000 0.968 200 D HN 0.476 nan 8.370 nan 0.000 0.510 201 L N 0.367 121.655 121.223 0.108 0.000 2.409 201 L HA 0.471 4.811 4.340 -0.000 0.000 0.262 201 L C -0.989 175.839 176.870 -0.070 0.000 0.992 201 L CA -0.881 54.039 54.840 0.134 0.000 0.817 201 L CB 3.471 45.704 42.059 0.291 0.000 1.350 201 L HN -0.330 nan 8.230 nan 0.000 0.411 202 V N 1.211 121.092 119.914 -0.054 0.000 2.638 202 V HA 0.995 5.115 4.120 -0.000 0.000 0.306 202 V C -0.398 175.659 176.094 -0.062 0.000 1.052 202 V CA 0.247 62.432 62.300 -0.192 0.000 0.885 202 V CB 1.688 33.504 31.823 -0.012 0.000 0.999 202 V HN 0.855 nan 8.190 nan 0.000 0.424 203 G N 4.444 113.132 108.800 -0.187 0.000 2.721 203 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 203 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 203 G C -0.562 174.447 174.900 0.182 0.000 1.383 203 G CA -0.565 44.634 45.100 0.164 0.000 0.788 203 G HN 0.658 nan 8.290 nan 0.000 0.500 204 M N 0.797 120.591 119.600 0.323 0.000 2.412 204 M HA 0.253 4.733 4.480 -0.000 0.000 0.315 204 M C 0.861 177.410 176.300 0.416 0.000 1.092 204 M CA -0.140 55.369 55.300 0.348 0.000 0.974 204 M CB 0.789 33.627 32.600 0.396 0.000 1.437 204 M HN 0.569 nan 8.290 nan 0.000 0.524 205 S N -2.070 113.866 115.700 0.394 0.000 2.921 205 S HA 0.670 5.140 4.470 -0.000 0.000 0.315 205 S C 0.727 175.428 174.600 0.169 0.000 1.087 205 S CA 0.283 58.623 58.200 0.233 0.000 0.877 205 S CB 1.884 65.176 63.200 0.153 0.000 1.340 205 S HN 0.235 nan 8.310 nan 0.000 0.622 206 T N -0.407 114.151 114.554 0.007 0.000 12.788 206 T HA -0.243 4.107 4.350 -0.000 0.000 0.415 206 T C 1.253 175.931 174.700 -0.037 0.000 1.469 206 T CA 1.357 63.404 62.100 -0.088 0.000 2.411 206 T CB -2.077 66.603 68.868 -0.313 0.000 2.796 206 T HN 0.699 nan 8.240 nan 0.000 0.707 207 V N 3.025 122.974 119.914 0.058 0.000 2.255 207 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 207 V C -0.285 175.801 176.094 -0.014 0.000 1.051 207 V CA 2.764 65.086 62.300 0.037 0.000 1.018 207 V CB -1.395 30.464 31.823 0.061 0.000 0.641 207 V HN 0.442 nan 8.190 nan 0.000 0.445 208 P HA -0.170 nan 4.420 nan 0.000 0.215 208 P C 1.644 178.895 177.300 -0.081 0.000 1.157 208 P CA 1.634 64.709 63.100 -0.042 0.000 0.863 208 P CB -0.242 31.438 31.700 -0.033 0.000 0.787 209 E N 0.061 120.201 120.200 -0.100 0.000 2.153 209 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 209 E C 1.940 178.463 176.600 -0.130 0.000 0.988 209 E CA 1.254 57.570 56.400 -0.140 0.000 0.811 209 E CB -1.472 28.144 29.700 -0.139 0.000 0.746 209 E HN 0.078 nan 8.360 nan 0.000 0.466 210 V N 1.870 121.725 119.914 -0.098 0.000 2.358 210 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 210 V C 2.588 178.652 176.094 -0.050 0.000 1.047 210 V CA 1.511 63.763 62.300 -0.080 0.000 1.035 210 V CB -0.466 31.314 31.823 -0.073 0.000 0.658 210 V HN 0.186 nan 8.190 nan 0.000 0.452 211 I N 0.462 121.008 120.570 -0.041 0.000 2.208 211 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 211 I C 2.646 178.764 176.117 0.002 0.000 1.097 211 I CA 1.518 62.811 61.300 -0.012 0.000 1.363 211 I CB -0.559 37.429 38.000 -0.019 0.000 1.051 211 I HN 0.296 nan 8.210 nan 0.000 0.413 212 A N 0.712 123.486 122.820 -0.077 0.000 1.877 212 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 212 A C 2.560 180.086 177.584 -0.097 0.000 1.186 212 A CA 1.908 53.844 52.037 -0.168 0.000 0.620 212 A CB -0.910 17.787 19.000 -0.504 0.000 0.822 212 A HN 0.426 nan 8.150 nan 0.000 0.443 213 A N -0.283 122.470 122.820 -0.112 0.000 1.877 213 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 213 A C 2.110 179.708 177.584 0.022 0.000 1.186 213 A CA 1.910 53.912 52.037 -0.060 0.000 0.620 213 A CB -0.389 18.573 19.000 -0.065 0.000 0.822 213 A HN 0.360 nan 8.150 nan 0.000 0.443 214 K N -0.603 119.823 120.400 0.042 0.000 2.026 214 K HA -0.177 4.142 4.320 -0.000 0.000 0.208 214 K C 1.961 178.634 176.600 0.122 0.000 1.048 214 K CA 1.606 57.935 56.287 0.071 0.000 0.929 214 K CB -1.001 31.537 32.500 0.063 0.000 0.713 214 K HN 0.807 nan 8.250 nan 0.000 0.439 215 H N 0.733 119.841 119.070 0.062 0.000 2.289 215 H HA -0.184 4.372 4.556 -0.000 0.000 0.294 215 H C 1.765 177.171 175.328 0.130 0.000 1.095 215 H CA 2.249 58.362 56.048 0.109 0.000 1.256 215 H CB 0.139 30.008 29.762 0.178 0.000 1.359 215 H HN 0.394 nan 8.280 nan 0.000 0.487 216 C N -0.440 118.929 119.300 0.115 0.000 2.613 216 C HA 0.504 4.964 4.460 -0.000 0.000 0.273 216 C C 1.664 176.644 174.990 -0.016 0.000 1.304 216 C CA 0.315 59.353 59.018 0.033 0.000 1.702 216 C CB -0.636 27.245 27.740 0.234 0.000 1.792 216 C HN 0.807 nan 8.230 nan 0.000 0.588 217 G N 0.898 109.699 108.800 0.002 0.000 2.132 217 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.228 217 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.228 217 G C -0.217 174.690 174.900 0.011 0.000 1.000 217 G CA 0.162 45.261 45.100 -0.002 0.000 0.693 217 G HN 0.666 nan 8.290 nan 0.000 0.515 218 L N 0.067 121.303 121.223 0.021 0.000 2.371 218 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 218 L C 1.147 178.069 176.870 0.086 0.000 1.124 218 L CA -0.583 54.282 54.840 0.042 0.000 0.816 218 L CB 0.731 42.803 42.059 0.021 0.000 1.129 218 L HN 0.058 nan 8.230 nan 0.000 0.448 219 K N 1.447 121.935 120.400 0.148 0.000 2.355 219 K HA 0.379 4.699 4.320 -0.000 0.000 0.270 219 K C -0.878 175.909 176.600 0.312 0.000 1.003 219 K CA -0.240 56.196 56.287 0.249 0.000 0.957 219 K CB 1.068 33.776 32.500 0.347 0.000 0.939 219 K HN 0.249 nan 8.250 nan 0.000 0.482 220 V N 2.792 122.860 119.914 0.258 0.000 2.686 220 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 220 V C -0.726 175.295 176.094 -0.121 0.000 1.065 220 V CA -0.932 61.401 62.300 0.056 0.000 0.894 220 V CB 1.781 33.589 31.823 -0.024 0.000 1.004 220 V HN 0.604 nan 8.190 nan 0.000 0.424 221 V N 2.623 122.241 119.914 -0.494 0.000 2.823 221 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 221 V C -0.901 174.777 176.094 -0.693 0.000 1.072 221 V CA -0.784 61.088 62.300 -0.712 0.000 0.937 221 V CB 2.074 33.183 31.823 -1.189 0.000 1.013 221 V HN 0.516 nan 8.190 nan 0.000 0.430 222 V N 3.656 123.151 119.914 -0.698 0.000 2.638 222 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 222 V C -1.060 174.631 176.094 -0.671 0.000 1.052 222 V CA -0.208 61.755 62.300 -0.561 0.000 0.885 222 V CB 1.646 33.233 31.823 -0.393 0.000 0.999 222 V HN 0.804 nan 8.190 nan 0.000 0.424 223 F N 1.414 121.204 119.950 -0.266 0.000 2.495 223 F HA 0.647 5.174 4.527 -0.000 0.000 0.327 223 F C 0.577 176.252 175.800 -0.209 0.000 1.103 223 F CA -0.470 57.393 58.000 -0.228 0.000 0.949 223 F CB 2.301 41.166 39.000 -0.224 0.000 1.142 223 F HN 0.336 nan 8.300 nan 0.000 0.457 224 S N 1.384 117.104 115.700 0.033 0.000 2.451 224 S HA 0.351 4.821 4.470 -0.000 0.000 0.301 224 S C -0.967 173.629 174.600 -0.006 0.000 1.116 224 S CA -0.638 57.562 58.200 0.001 0.000 1.093 224 S CB 1.410 64.632 63.200 0.037 0.000 1.017 224 S HN 0.785 nan 8.310 nan 0.000 0.482 225 C N 5.358 124.656 119.300 -0.003 0.000 2.246 225 C HA 0.530 4.990 4.460 -0.000 0.000 0.329 225 C C 0.138 175.137 174.990 0.016 0.000 1.221 225 C CA -0.523 58.484 59.018 -0.018 0.000 1.697 225 C CB -1.427 26.297 27.740 -0.027 0.000 2.312 225 C HN 0.670 nan 8.230 nan 0.000 0.509 226 V N 7.781 127.698 119.914 0.005 0.000 2.485 226 V HA 0.144 4.263 4.120 -0.000 0.000 0.287 226 V C 1.586 177.695 176.094 0.026 0.000 1.022 226 V CA 1.040 63.364 62.300 0.040 0.000 1.067 226 V CB 0.784 32.638 31.823 0.052 0.000 0.967 226 V HN 1.032 nan 8.190 nan 0.000 0.479 227 T N 0.626 115.201 114.554 0.035 0.000 3.037 227 T HA 0.144 4.494 4.350 -0.000 0.000 0.251 227 T C 0.512 175.210 174.700 -0.003 0.000 1.079 227 T CA 0.274 62.385 62.100 0.018 0.000 1.067 227 T CB -0.019 68.867 68.868 0.031 0.000 0.948 227 T HN 0.785 nan 8.240 nan 0.000 0.496 228 N N -0.114 118.584 118.700 -0.004 0.000 3.265 228 N HA 0.179 4.918 4.740 -0.000 0.000 0.235 228 N C -1.402 174.102 175.510 -0.010 0.000 1.343 228 N CA -0.841 52.193 53.050 -0.028 0.000 0.904 228 N CB 0.799 39.232 38.487 -0.091 0.000 1.492 228 N HN -0.117 nan 8.380 nan 0.000 0.504 229 M N 1.266 120.857 119.600 -0.015 0.000 2.228 229 M HA 0.354 4.834 4.480 -0.000 0.000 0.351 229 M C 1.020 177.298 176.300 -0.037 0.000 1.233 229 M CA -0.359 54.935 55.300 -0.009 0.000 1.129 229 M CB 0.097 32.689 32.600 -0.012 0.000 1.604 229 M HN 0.751 nan 8.290 nan 0.000 0.457 230 A N 2.734 125.541 122.820 -0.021 0.000 2.429 230 A HA 0.550 4.869 4.320 -0.000 0.000 0.242 230 A C 0.474 178.032 177.584 -0.042 0.000 1.088 230 A CA -0.144 51.876 52.037 -0.028 0.000 0.784 230 A CB -0.091 18.917 19.000 0.013 0.000 1.038 230 A HN 0.979 nan 8.150 nan 0.000 0.501 231 A N -0.171 122.623 122.820 -0.044 0.000 2.580 231 A HA 0.445 4.764 4.320 -0.000 0.000 0.244 231 A C 1.684 179.242 177.584 -0.043 0.000 1.045 231 A CA 1.021 53.032 52.037 -0.044 0.000 0.761 231 A CB -1.122 17.860 19.000 -0.030 0.000 0.962 231 A HN 2.779 nan 8.150 nan 0.000 0.512 232 G N 1.636 110.412 108.800 -0.040 0.000 2.179 232 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 232 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 232 G C 0.242 175.120 174.900 -0.036 0.000 0.977 232 G CA 0.556 45.633 45.100 -0.038 0.000 0.641 232 G HN 0.787 nan 8.290 nan 0.000 0.533 240 H N 3.375 122.444 119.070 -0.001 0.000 2.352 240 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 240 H C 1.491 176.819 175.328 -0.000 0.000 1.097 240 H CA 2.758 58.806 56.048 0.000 0.000 1.311 240 H CB 0.237 30.000 29.762 0.001 0.000 1.377 240 H HN 0.763 nan 8.280 nan 0.000 0.504 241 E N -0.390 119.761 120.200 -0.082 0.000 2.085 241 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 241 E C 2.119 178.643 176.600 -0.128 0.000 0.994 241 E CA 1.427 57.746 56.400 -0.135 0.000 0.801 241 E CB -0.009 29.667 29.700 -0.041 0.000 0.743 241 E HN 0.534 nan 8.360 nan 0.000 0.453 242 E N 0.296 120.452 120.200 -0.072 0.000 2.152 242 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 242 E C 1.893 178.452 176.600 -0.068 0.000 0.983 242 E CA 0.525 56.892 56.400 -0.055 0.000 0.818 242 E CB 0.120 29.804 29.700 -0.027 0.000 0.758 242 E HN 0.014 nan 8.360 nan 0.000 0.467 243 V N 0.394 120.259 119.914 -0.081 0.000 2.295 243 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 243 V C 2.454 178.475 176.094 -0.122 0.000 1.049 243 V CA 1.716 63.971 62.300 -0.075 0.000 1.024 243 V CB -0.656 31.153 31.823 -0.022 0.000 0.648 243 V HN 0.447 nan 8.190 nan 0.000 0.447 244 V N 0.350 120.120 119.914 -0.239 0.000 2.407 244 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 244 V C 2.494 178.523 176.094 -0.109 0.000 1.055 244 V CA 2.545 64.729 62.300 -0.194 0.000 1.049 244 V CB -0.680 30.984 31.823 -0.265 0.000 0.662 244 V HN 0.531 nan 8.190 nan 0.000 0.455 245 R N 0.596 121.038 120.500 -0.097 0.000 2.073 245 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 245 R C 2.437 178.709 176.300 -0.047 0.000 1.134 245 R CA 2.393 58.457 56.100 -0.061 0.000 0.952 245 R CB -0.687 29.584 30.300 -0.050 0.000 0.850 245 R HN 0.793 nan 8.270 nan 0.000 0.433 246 T N -2.869 111.658 114.554 -0.045 0.000 2.985 246 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 246 T C 1.803 176.484 174.700 -0.032 0.000 1.076 246 T CA 1.329 63.409 62.100 -0.033 0.000 1.135 246 T CB -0.176 68.677 68.868 -0.025 0.000 0.890 246 T HN 0.144 nan 8.240 nan 0.000 0.480 247 T N 1.668 116.202 114.554 -0.034 0.000 2.708 247 T HA -0.088 4.261 4.350 -0.000 0.000 0.266 247 T C 2.260 176.943 174.700 -0.027 0.000 1.037 247 T CA 1.447 63.531 62.100 -0.026 0.000 1.146 247 T CB -0.286 68.569 68.868 -0.023 0.000 0.865 247 T HN 0.424 nan 8.240 nan 0.000 0.435 248 K N 1.063 121.444 120.400 -0.032 0.000 2.097 248 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 248 K C 2.301 178.882 176.600 -0.031 0.000 1.050 248 K CA 1.153 57.423 56.287 -0.028 0.000 0.938 248 K CB -0.689 31.794 32.500 -0.029 0.000 0.718 248 K HN 0.592 nan 8.250 nan 0.000 0.442 249 M N 0.613 120.193 119.600 -0.034 0.000 2.067 249 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 249 M C 2.310 178.582 176.300 -0.047 0.000 1.069 249 M CA 2.257 57.534 55.300 -0.037 0.000 1.117 249 M CB -0.432 32.147 32.600 -0.035 0.000 1.334 249 M HN 0.254 nan 8.290 nan 0.000 0.407 250 A N 0.232 123.024 122.820 -0.047 0.000 1.892 250 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 250 A C 1.994 179.538 177.584 -0.068 0.000 1.188 250 A CA 2.156 54.158 52.037 -0.060 0.000 0.631 250 A CB -1.071 17.902 19.000 -0.046 0.000 0.822 250 A HN 0.774 nan 8.150 nan 0.000 0.447 251 Q N -1.159 118.613 119.800 -0.047 0.000 2.077 251 Q HA -0.170 4.169 4.340 -0.000 0.000 0.206 251 Q C 2.240 178.214 176.000 -0.044 0.000 0.989 251 Q CA 1.511 57.291 55.803 -0.039 0.000 0.853 251 Q CB -0.481 28.247 28.738 -0.017 0.000 0.907 251 Q HN 0.702 nan 8.270 nan 0.000 0.418 252 G N 0.691 109.467 108.800 -0.039 0.000 2.421 252 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 252 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 252 G C 1.311 176.173 174.900 -0.063 0.000 1.143 252 G CA 0.337 45.416 45.100 -0.036 0.000 0.784 252 G HN 0.166 nan 8.290 nan 0.000 0.541 253 K N -0.529 119.820 120.400 -0.085 0.000 2.057 253 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 253 K C 2.253 178.738 176.600 -0.191 0.000 1.050 253 K CA 0.652 56.866 56.287 -0.121 0.000 0.935 253 K CB -0.144 32.288 32.500 -0.114 0.000 0.715 253 K HN 0.271 nan 8.250 nan 0.000 0.439 254 I N 1.857 122.308 120.570 -0.199 0.000 2.439 254 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 254 I C 2.256 178.187 176.117 -0.309 0.000 1.139 254 I CA 1.332 62.451 61.300 -0.302 0.000 1.438 254 I CB -0.084 37.764 38.000 -0.252 0.000 1.085 254 I HN 0.178 nan 8.210 nan 0.000 0.427 255 E N 0.875 120.981 120.200 -0.157 0.000 2.051 255 E HA -0.308 4.042 4.350 -0.000 0.000 0.192 255 E C 2.330 178.901 176.600 -0.048 0.000 0.991 255 E CA 2.082 58.462 56.400 -0.035 0.000 0.799 255 E CB -0.137 29.614 29.700 0.084 0.000 0.748 255 E HN 0.468 nan 8.360 nan 0.000 0.449 256 K N 0.625 120.972 120.400 -0.088 0.000 2.097 256 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 256 K C 2.132 178.637 176.600 -0.159 0.000 1.050 256 K CA 1.343 57.583 56.287 -0.079 0.000 0.938 256 K CB -1.037 31.420 32.500 -0.072 0.000 0.718 256 K HN 0.354 nan 8.250 nan 0.000 0.442 257 A N 1.092 123.712 122.820 -0.333 0.000 1.883 257 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 257 A C 2.493 179.781 177.584 -0.494 0.000 1.186 257 A CA 1.593 53.278 52.037 -0.587 0.000 0.624 257 A CB -0.413 17.865 19.000 -1.203 0.000 0.822 257 A HN 0.437 nan 8.150 nan 0.000 0.444 258 L N -0.775 120.159 121.223 -0.483 0.000 2.017 258 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 258 L C 2.821 179.681 176.870 -0.015 0.000 1.073 258 L CA 1.863 56.500 54.840 -0.338 0.000 0.745 258 L CB -1.024 40.524 42.059 -0.852 0.000 0.894 258 L HN 0.367 nan 8.230 nan 0.000 0.432 259 T N -1.366 113.240 114.554 0.087 0.000 2.746 259 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 259 T C 1.899 176.685 174.700 0.143 0.000 1.039 259 T CA 1.809 64.028 62.100 0.199 0.000 1.142 259 T CB -0.307 68.668 68.868 0.179 0.000 0.866 259 T HN 0.339 nan 8.240 nan 0.000 0.444 260 T N 2.121 116.729 114.554 0.090 0.000 2.684 260 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 260 T C 2.427 177.256 174.700 0.215 0.000 1.036 260 T CA 1.279 63.451 62.100 0.119 0.000 1.148 260 T CB -0.630 68.281 68.868 0.072 0.000 0.863 260 T HN 0.447 nan 8.240 nan 0.000 0.436 261 A N 0.901 123.862 122.820 0.236 0.000 1.908 261 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 261 A C 2.606 180.536 177.584 0.577 0.000 1.181 261 A CA 1.572 53.841 52.037 0.386 0.000 0.627 261 A CB -1.086 18.049 19.000 0.225 0.000 0.818 261 A HN 0.359 nan 8.150 nan 0.000 0.445 262 V N -0.010 120.123 119.914 0.365 0.000 2.295 262 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 262 V C 2.429 178.689 176.094 0.276 0.000 1.049 262 V CA 2.338 64.824 62.300 0.309 0.000 1.024 262 V CB -0.848 31.120 31.823 0.242 0.000 0.648 262 V HN 0.647 nan 8.190 nan 0.000 0.447 263 E N 0.141 120.479 120.200 0.229 0.000 2.110 263 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 263 E C 2.035 178.738 176.600 0.171 0.000 0.988 263 E CA 1.697 58.199 56.400 0.169 0.000 0.804 263 E CB -0.160 29.617 29.700 0.129 0.000 0.745 263 E HN 0.659 nan 8.360 nan 0.000 0.458 264 V N -1.114 118.941 119.914 0.235 0.000 3.623 264 V HA 0.080 4.199 4.120 -0.000 0.000 0.271 264 V C 0.886 177.070 176.094 0.150 0.000 1.248 264 V CA -0.217 62.200 62.300 0.196 0.000 1.156 264 V CB -0.802 31.162 31.823 0.234 0.000 0.870 264 V HN -0.029 nan 8.190 nan 0.000 0.453 265 F N 0.000 119.930 119.950 -0.034 0.000 2.286 265 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 265 F CA 0.000 57.749 58.000 -0.418 0.000 1.383 265 F CB 0.000 38.710 39.000 -0.483 0.000 1.145 265 F HN 0.000 nan 8.300 nan 0.000 0.574