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 2zki_1_D DATA FIRST_RESID 3 DATA SEQUENCE cKPNILVLFY GYGSIVELAK EIGKGAEEAG AEVKIRRVRE TLPPEFQSRI DATA SEQUENCE PFDKVKDIPE VTLDDMRWAD GFAIGSPTRY GNMAGGLKTF LDTTAILWKD DATA SEQUENCE NVLYGKPVTF FTEASTVHGG HETTILTMST YAYHFGMIIV PIGYGIPELF DATA SEQUENCE QTTTGGGPYG ATHLGSKEEL DEMERKIARF QGKRITEVAK AIKc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.060 174.090 -0.049 0.000 1.270 3 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 3 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 4 K N 6.667 127.028 120.400 -0.064 0.000 2.471 4 K HA 0.674 4.994 4.320 -0.001 0.000 0.252 4 K C -2.591 173.937 176.600 -0.120 0.000 0.938 4 K CA -1.059 55.183 56.287 -0.075 0.000 0.796 4 K CB 2.322 34.790 32.500 -0.054 0.000 1.161 4 K HN 0.553 nan 8.250 nan 0.000 0.425 5 P HA 0.192 nan 4.420 nan 0.000 0.278 5 P C -1.238 175.894 177.300 -0.281 0.000 1.238 5 P CA -0.584 62.394 63.100 -0.203 0.000 0.794 5 P CB 0.655 32.254 31.700 -0.169 0.000 0.955 6 N N 2.712 121.126 118.700 -0.477 0.000 2.439 6 N HA 0.242 4.981 4.740 -0.001 0.000 0.249 6 N C -0.234 174.900 175.510 -0.626 0.000 1.003 6 N CA -0.239 52.336 53.050 -0.793 0.000 0.942 6 N CB 0.246 37.694 38.487 -1.731 0.000 1.115 6 N HN 0.280 nan 8.380 nan 0.000 0.505 7 I N 2.513 122.919 120.570 -0.274 0.000 2.315 7 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 7 I C 0.123 176.305 176.117 0.109 0.000 1.006 7 I CA -0.851 60.368 61.300 -0.134 0.000 1.265 7 I CB 0.897 38.852 38.000 -0.074 0.000 1.387 7 I HN 0.268 nan 8.210 nan 0.000 0.475 8 L N 8.621 129.880 121.223 0.060 0.000 2.262 8 L HA 0.394 4.733 4.340 -0.001 0.000 0.288 8 L C -0.415 176.583 176.870 0.213 0.000 1.035 8 L CA -0.246 54.739 54.840 0.242 0.000 0.820 8 L CB 1.209 43.437 42.059 0.283 0.000 1.204 8 L HN 0.297 nan 8.230 nan 0.000 0.424 9 V N 6.633 126.666 119.914 0.198 0.000 2.339 9 V HA 0.289 4.408 4.120 -0.001 0.000 0.261 9 V C -0.052 176.233 176.094 0.318 0.000 1.058 9 V CA -0.404 62.035 62.300 0.231 0.000 0.897 9 V CB 0.813 32.713 31.823 0.129 0.000 1.052 9 V HN 0.620 nan 8.190 nan 0.000 0.480 10 L N 7.730 129.161 121.223 0.347 0.000 2.307 10 L HA 0.874 5.214 4.340 -0.001 0.000 0.284 10 L C -0.753 176.298 176.870 0.301 0.000 1.023 10 L CA -0.192 54.786 54.840 0.231 0.000 0.810 10 L CB 1.349 43.488 42.059 0.133 0.000 1.231 10 L HN 0.585 nan 8.230 nan 0.000 0.423 11 F N 3.580 123.525 119.950 -0.007 0.000 2.641 11 F HA 0.510 5.036 4.527 -0.001 0.000 0.308 11 F C -1.838 173.900 175.800 -0.103 0.000 1.105 11 F CA -1.232 56.734 58.000 -0.057 0.000 0.964 11 F CB 0.700 39.728 39.000 0.046 0.000 1.294 11 F HN 0.552 nan 8.300 nan 0.000 0.442 12 Y N 2.126 122.311 120.300 -0.191 0.000 2.419 12 Y HA 0.793 5.342 4.550 -0.001 0.000 0.328 12 Y C 0.213 176.002 175.900 -0.186 0.000 1.162 12 Y CA 0.298 58.213 58.100 -0.308 0.000 1.174 12 Y CB 1.639 39.955 38.460 -0.239 0.000 1.228 12 Y HN 1.408 nan 8.280 nan 0.000 0.473 13 G N 2.783 110.788 108.800 -1.325 0.000 2.440 13 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.684 13 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.684 13 G C -1.440 172.874 174.900 -0.976 0.000 1.309 13 G CA -0.268 44.220 45.100 -1.019 0.000 0.931 13 G HN 0.670 nan 8.290 nan 0.000 0.612 14 Y N -0.217 119.988 120.300 -0.157 0.000 2.590 14 Y HA 0.467 5.017 4.550 -0.001 0.000 0.263 14 Y C 1.878 177.729 175.900 -0.081 0.000 1.069 14 Y CA 0.487 58.514 58.100 -0.123 0.000 1.242 14 Y CB 0.475 38.796 38.460 -0.232 0.000 1.357 14 Y HN 0.911 nan 8.280 nan 0.000 0.556 15 G N 0.390 109.207 108.800 0.030 0.000 3.411 15 G HA2 0.097 4.056 3.960 -0.001 0.000 0.186 15 G HA3 0.097 4.056 3.960 -0.001 0.000 0.186 15 G C 1.339 176.198 174.900 -0.069 0.000 1.766 15 G CA 0.386 45.483 45.100 -0.004 0.000 0.971 15 G HN 0.166 nan 8.290 nan 0.000 0.590 16 S N -0.401 115.234 115.700 -0.109 0.000 2.489 16 S HA -0.010 4.459 4.470 -0.001 0.000 0.228 16 S C 2.227 176.730 174.600 -0.161 0.000 0.995 16 S CA 0.789 58.852 58.200 -0.228 0.000 0.934 16 S CB -0.062 62.829 63.200 -0.515 0.000 0.771 16 S HN 0.270 nan 8.310 nan 0.000 0.522 17 I N 1.918 122.438 120.570 -0.084 0.000 2.493 17 I HA -0.081 4.088 4.170 -0.001 0.000 0.254 17 I C 2.050 178.026 176.117 -0.236 0.000 1.160 17 I CA 0.722 61.999 61.300 -0.039 0.000 1.445 17 I CB -0.149 37.863 38.000 0.020 0.000 1.086 17 I HN 0.158 nan 8.210 nan 0.000 0.433 18 V N 0.062 119.785 119.914 -0.318 0.000 2.358 18 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 18 V C 2.415 178.290 176.094 -0.366 0.000 1.047 18 V CA 2.093 64.088 62.300 -0.508 0.000 1.035 18 V CB -0.804 30.884 31.823 -0.224 0.000 0.658 18 V HN 0.472 nan 8.190 nan 0.000 0.452 19 E N -0.124 119.937 120.200 -0.231 0.000 2.204 19 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 19 E C 2.226 178.711 176.600 -0.191 0.000 0.989 19 E CA 0.772 57.062 56.400 -0.184 0.000 0.824 19 E CB -0.021 29.589 29.700 -0.149 0.000 0.756 19 E HN 0.550 nan 8.360 nan 0.000 0.477 20 L N 0.131 121.240 121.223 -0.190 0.000 2.056 20 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 20 L C 2.575 179.210 176.870 -0.392 0.000 1.078 20 L CA 1.080 55.800 54.840 -0.200 0.000 0.749 20 L CB -0.360 41.681 42.059 -0.030 0.000 0.901 20 L HN 0.170 nan 8.230 nan 0.000 0.433 21 A N -0.027 122.548 122.820 -0.409 0.000 1.898 21 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 21 A C 2.294 179.691 177.584 -0.311 0.000 1.181 21 A CA 1.496 53.261 52.037 -0.453 0.000 0.620 21 A CB -0.271 18.396 19.000 -0.556 0.000 0.819 21 A HN 0.300 nan 8.150 nan 0.000 0.442 22 K N -0.791 119.452 120.400 -0.262 0.000 2.097 22 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 22 K C 2.045 178.561 176.600 -0.141 0.000 1.050 22 K CA 1.428 57.618 56.287 -0.162 0.000 0.938 22 K CB -0.053 32.368 32.500 -0.132 0.000 0.718 22 K HN 0.434 nan 8.250 nan 0.000 0.442 23 E N 1.176 121.279 120.200 -0.162 0.000 2.107 23 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 23 E C 1.683 178.198 176.600 -0.142 0.000 0.982 23 E CA 0.805 57.129 56.400 -0.128 0.000 0.809 23 E CB -0.007 29.625 29.700 -0.114 0.000 0.756 23 E HN 0.196 nan 8.360 nan 0.000 0.459 24 I N -0.299 120.137 120.570 -0.223 0.000 2.142 24 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 24 I C 2.337 178.364 176.117 -0.150 0.000 1.078 24 I CA 1.326 62.487 61.300 -0.231 0.000 1.343 24 I CB -0.554 37.205 38.000 -0.402 0.000 1.046 24 I HN 0.246 nan 8.210 nan 0.000 0.405 25 G N 0.441 109.162 108.800 -0.132 0.000 2.450 25 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 25 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 25 G C 1.707 176.575 174.900 -0.053 0.000 1.130 25 G CA 0.764 45.823 45.100 -0.069 0.000 0.760 25 G HN 0.305 nan 8.290 nan 0.000 0.557 26 K N 0.170 120.533 120.400 -0.062 0.000 2.026 26 K HA -0.019 4.301 4.320 -0.001 0.000 0.208 26 K C 2.668 179.246 176.600 -0.037 0.000 1.048 26 K CA 1.285 57.546 56.287 -0.043 0.000 0.929 26 K CB -0.536 31.938 32.500 -0.044 0.000 0.713 26 K HN 0.227 nan 8.250 nan 0.000 0.439 27 G N 0.155 108.927 108.800 -0.047 0.000 2.422 27 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 27 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 27 G C 1.499 176.371 174.900 -0.047 0.000 1.140 27 G CA 0.833 45.910 45.100 -0.037 0.000 0.775 27 G HN 0.424 nan 8.290 nan 0.000 0.545 28 A N 0.715 123.499 122.820 -0.059 0.000 1.929 28 A HA 0.070 4.389 4.320 -0.001 0.000 0.216 28 A C 2.129 179.690 177.584 -0.038 0.000 1.176 28 A CA 1.721 53.723 52.037 -0.059 0.000 0.628 28 A CB -0.267 18.697 19.000 -0.059 0.000 0.816 28 A HN 0.428 nan 8.150 nan 0.000 0.444 29 E N -0.223 119.962 120.200 -0.025 0.000 2.072 29 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 29 E C 1.871 178.463 176.600 -0.014 0.000 0.985 29 E CA 1.233 57.625 56.400 -0.013 0.000 0.801 29 E CB -0.144 29.552 29.700 -0.007 0.000 0.750 29 E HN 0.712 nan 8.360 nan 0.000 0.452 30 E N 0.130 120.322 120.200 -0.014 0.000 2.268 30 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 30 E C 1.675 178.269 176.600 -0.010 0.000 0.995 30 E CA 0.647 57.042 56.400 -0.008 0.000 0.836 30 E CB 0.072 29.770 29.700 -0.003 0.000 0.763 30 E HN 0.175 nan 8.360 nan 0.000 0.491 31 A N 0.458 123.266 122.820 -0.020 0.000 2.178 31 A HA 0.297 4.617 4.320 -0.001 0.000 0.211 31 A C 1.309 178.876 177.584 -0.029 0.000 1.157 31 A CA 0.696 52.717 52.037 -0.026 0.000 0.780 31 A CB 0.164 19.137 19.000 -0.044 0.000 0.828 31 A HN 0.239 nan 8.150 nan 0.000 0.476 32 G N -1.462 107.322 108.800 -0.026 0.000 2.842 32 G HA2 0.401 4.361 3.960 -0.001 0.000 0.242 32 G HA3 0.401 4.361 3.960 -0.001 0.000 0.242 32 G C -0.227 174.652 174.900 -0.035 0.000 1.135 32 G CA -0.016 45.069 45.100 -0.025 0.000 1.048 32 G HN 1.616 nan 8.290 nan 0.000 0.530 33 A N 0.560 123.362 122.820 -0.030 0.000 2.515 33 A HA 0.827 5.147 4.320 -0.001 0.000 0.298 33 A C -0.120 177.463 177.584 -0.001 0.000 1.059 33 A CA -0.721 51.292 52.037 -0.040 0.000 0.698 33 A CB 1.376 20.338 19.000 -0.063 0.000 1.289 33 A HN 0.291 nan 8.150 nan 0.000 0.404 34 E N 1.073 121.278 120.200 0.008 0.000 2.299 34 E HA 0.341 4.690 4.350 -0.001 0.000 0.272 34 E C -0.700 176.037 176.600 0.228 0.000 1.043 34 E CA 0.160 56.634 56.400 0.124 0.000 0.895 34 E CB 1.203 31.009 29.700 0.177 0.000 1.011 34 E HN 0.332 nan 8.360 nan 0.000 0.432 35 V N 4.260 124.306 119.914 0.221 0.000 2.513 35 V HA 0.336 4.455 4.120 -0.001 0.000 0.299 35 V C 0.096 176.295 176.094 0.175 0.000 1.035 35 V CA -0.708 61.719 62.300 0.212 0.000 0.889 35 V CB 1.744 33.617 31.823 0.084 0.000 0.988 35 V HN 0.464 nan 8.190 nan 0.000 0.440 36 K N 5.000 125.494 120.400 0.155 0.000 2.545 36 K HA 0.595 4.914 4.320 -0.001 0.000 0.252 36 K C -1.246 175.368 176.600 0.024 0.000 0.948 36 K CA -0.464 55.783 56.287 -0.067 0.000 0.827 36 K CB 2.160 34.375 32.500 -0.475 0.000 1.128 36 K HN 0.542 nan 8.250 nan 0.000 0.429 37 I N 4.371 124.962 120.570 0.035 0.000 2.312 37 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 37 I C 0.090 176.269 176.117 0.104 0.000 1.031 37 I CA -0.495 60.876 61.300 0.119 0.000 1.293 37 I CB 0.479 38.556 38.000 0.128 0.000 1.403 37 I HN 0.295 nan 8.210 nan 0.000 0.484 38 R N 6.037 126.595 120.500 0.097 0.000 2.795 38 R HA 0.638 4.977 4.340 -0.001 0.000 0.275 38 R C -0.730 175.382 176.300 -0.313 0.000 0.981 38 R CA -1.003 55.051 56.100 -0.077 0.000 0.917 38 R CB 2.511 32.743 30.300 -0.112 0.000 1.202 38 R HN 0.686 nan 8.270 nan 0.000 0.469 39 R N -0.885 119.321 120.500 -0.490 0.000 2.873 39 R HA 0.705 5.045 4.340 -0.001 0.000 0.264 39 R C 0.106 176.096 176.300 -0.518 0.000 1.026 39 R CA -0.994 54.626 56.100 -0.800 0.000 1.002 39 R CB 0.894 30.648 30.300 -0.909 0.000 1.174 39 R HN 0.353 nan 8.270 nan 0.000 0.488 40 V N -1.700 117.932 119.914 -0.470 0.000 2.973 40 V HA 0.499 4.618 4.120 -0.001 0.000 0.314 40 V C 0.315 176.344 176.094 -0.110 0.000 1.066 40 V CA -1.223 60.889 62.300 -0.314 0.000 1.021 40 V CB 1.418 33.107 31.823 -0.222 0.000 1.076 40 V HN 0.831 nan 8.190 nan 0.000 0.462 41 R N 1.173 121.661 120.500 -0.019 0.000 2.590 41 R HA 0.152 4.492 4.340 -0.001 0.000 0.274 41 R C 0.016 176.414 176.300 0.163 0.000 1.061 41 R CA -0.223 55.925 56.100 0.079 0.000 1.081 41 R CB 0.605 30.953 30.300 0.080 0.000 0.984 41 R HN 0.976 nan 8.270 nan 0.000 0.448 42 E N 1.281 121.623 120.200 0.236 0.000 2.373 42 E HA -0.015 4.335 4.350 -0.001 0.000 0.267 42 E C 0.224 176.940 176.600 0.193 0.000 1.032 42 E CA 0.426 57.009 56.400 0.305 0.000 0.889 42 E CB 1.113 31.033 29.700 0.367 0.000 0.984 42 E HN 0.666 nan 8.360 nan 0.000 0.425 43 T N 1.125 115.769 114.554 0.149 0.000 2.959 43 T HA 0.249 4.598 4.350 -0.001 0.000 0.254 43 T C 0.797 175.513 174.700 0.026 0.000 1.003 43 T CA -0.381 61.755 62.100 0.060 0.000 0.950 43 T CB -0.135 68.733 68.868 -0.000 0.000 1.090 43 T HN 0.285 nan 8.240 nan 0.000 0.503 44 L N 3.421 124.659 121.223 0.024 0.000 2.485 44 L HA 0.277 4.616 4.340 -0.001 0.000 0.275 44 L C -1.843 175.062 176.870 0.059 0.000 1.207 44 L CA -1.851 52.954 54.840 -0.058 0.000 0.855 44 L CB -0.067 41.917 42.059 -0.124 0.000 1.114 44 L HN 0.086 nan 8.230 nan 0.000 0.485 45 P HA -0.032 nan 4.420 nan 0.000 0.269 45 P C -2.063 175.383 177.300 0.243 0.000 1.211 45 P CA -1.093 62.113 63.100 0.176 0.000 0.781 45 P CB -0.223 31.616 31.700 0.232 0.000 0.877 46 P HA -0.209 nan 4.420 nan 0.000 0.217 46 P C 1.123 178.501 177.300 0.130 0.000 1.151 46 P CA 1.714 64.891 63.100 0.130 0.000 0.849 46 P CB 0.008 31.756 31.700 0.080 0.000 0.787 47 E N -0.823 119.449 120.200 0.120 0.000 2.118 47 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 47 E C 1.800 178.363 176.600 -0.061 0.000 0.992 47 E CA 1.132 57.528 56.400 -0.007 0.000 0.804 47 E CB -0.968 28.669 29.700 -0.106 0.000 0.741 47 E HN 0.324 nan 8.360 nan 0.000 0.458 48 F N 0.853 120.825 119.950 0.036 0.000 2.325 48 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 48 F C 2.086 177.903 175.800 0.030 0.000 1.090 48 F CA 0.859 58.881 58.000 0.036 0.000 1.392 48 F CB -0.105 38.926 39.000 0.051 0.000 1.053 48 F HN -0.012 nan 8.300 nan 0.000 0.521 49 Q N -0.156 119.778 119.800 0.223 0.000 2.435 49 Q HA -0.086 4.253 4.340 -0.001 0.000 0.207 49 Q C 2.289 178.369 176.000 0.134 0.000 0.956 49 Q CA 1.125 57.034 55.803 0.177 0.000 0.917 49 Q CB -0.226 28.637 28.738 0.209 0.000 0.997 49 Q HN 0.480 nan 8.270 nan 0.000 0.497 50 S N 0.734 116.483 115.700 0.082 0.000 2.383 50 S HA -0.150 4.320 4.470 -0.001 0.000 0.227 50 S C 1.863 176.481 174.600 0.031 0.000 1.026 50 S CA 0.725 58.957 58.200 0.052 0.000 0.981 50 S CB -0.118 63.093 63.200 0.018 0.000 0.818 50 S HN 0.259 nan 8.310 nan 0.000 0.472 51 R N 0.359 120.860 120.500 0.002 0.000 2.297 51 R HA 0.352 4.691 4.340 -0.001 0.000 0.197 51 R C -0.060 176.180 176.300 -0.099 0.000 0.943 51 R CA -0.151 55.931 56.100 -0.030 0.000 1.038 51 R CB -0.137 30.149 30.300 -0.024 0.000 0.957 51 R HN 0.425 nan 8.270 nan 0.000 0.484 52 I N 3.921 124.386 120.570 -0.175 0.000 2.662 52 I HA 0.009 4.178 4.170 -0.001 0.000 0.285 52 I C -1.935 173.853 176.117 -0.548 0.000 1.161 52 I CA -1.467 59.518 61.300 -0.524 0.000 1.415 52 I CB 0.846 38.320 38.000 -0.877 0.000 1.385 52 I HN -0.093 nan 8.210 nan 0.000 0.552 53 P HA 0.130 nan 4.420 nan 0.000 0.260 53 P C 0.120 177.236 177.300 -0.306 0.000 1.651 53 P CA -0.027 62.914 63.100 -0.265 0.000 1.139 53 P CB -0.081 31.534 31.700 -0.141 0.000 1.756 54 F N 0.554 120.413 119.950 -0.151 0.000 2.502 54 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 54 F C 1.802 177.596 175.800 -0.009 0.000 1.111 54 F CA 0.975 58.932 58.000 -0.072 0.000 1.445 54 F CB -0.340 38.617 39.000 -0.072 0.000 1.081 54 F HN 0.197 nan 8.300 nan 0.000 0.558 55 D N 0.466 120.945 120.400 0.132 0.000 2.178 55 D HA -0.149 4.491 4.640 -0.001 0.000 0.201 55 D C 1.666 178.009 176.300 0.072 0.000 0.980 55 D CA 1.134 55.186 54.000 0.087 0.000 0.842 55 D CB -0.238 40.593 40.800 0.051 0.000 0.948 55 D HN 0.351 nan 8.370 nan 0.000 0.472 56 K N 0.456 120.896 120.400 0.066 0.000 2.404 56 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 56 K C 0.896 177.553 176.600 0.096 0.000 1.023 56 K CA 0.117 56.441 56.287 0.062 0.000 1.094 56 K CB 1.236 33.761 32.500 0.041 0.000 0.841 56 K HN 0.037 nan 8.250 nan 0.000 0.523 57 V N -0.022 119.973 119.914 0.136 0.000 3.337 57 V HA -0.018 4.101 4.120 -0.001 0.000 0.307 57 V C 1.376 177.565 176.094 0.158 0.000 1.505 57 V CA -0.276 62.127 62.300 0.171 0.000 1.072 57 V CB 0.370 32.333 31.823 0.233 0.000 0.929 57 V HN 0.199 nan 8.190 nan 0.000 0.455 58 K N 1.897 122.379 120.400 0.137 0.000 2.211 58 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 58 K C 1.383 178.021 176.600 0.063 0.000 1.050 58 K CA 1.847 58.197 56.287 0.105 0.000 0.945 58 K CB -0.283 32.266 32.500 0.082 0.000 0.732 58 K HN 0.574 nan 8.250 nan 0.000 0.451 59 D N 1.360 121.796 120.400 0.060 0.000 2.277 59 D HA -0.080 4.560 4.640 -0.001 0.000 0.208 59 D C 0.725 177.048 176.300 0.039 0.000 0.962 59 D CA 0.302 54.325 54.000 0.039 0.000 0.865 59 D CB -0.117 40.704 40.800 0.034 0.000 0.939 59 D HN 0.299 nan 8.370 nan 0.000 0.510 60 I N 2.482 123.090 120.570 0.063 0.000 2.312 60 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 60 I C -2.244 173.880 176.117 0.011 0.000 1.031 60 I CA -2.069 59.267 61.300 0.060 0.000 1.293 60 I CB 1.253 39.340 38.000 0.145 0.000 1.403 60 I HN -0.286 nan 8.210 nan 0.000 0.484 61 P HA 0.107 nan 4.420 nan 0.000 0.272 61 P C -0.526 176.724 177.300 -0.082 0.000 1.230 61 P CA -0.406 62.667 63.100 -0.044 0.000 0.788 61 P CB 0.532 32.198 31.700 -0.057 0.000 0.949 62 E N -0.035 120.118 120.200 -0.077 0.000 2.373 62 E HA 0.156 4.505 4.350 -0.001 0.000 0.267 62 E C -0.265 176.256 176.600 -0.132 0.000 1.032 62 E CA -0.622 55.710 56.400 -0.113 0.000 0.889 62 E CB 0.885 30.545 29.700 -0.066 0.000 0.984 62 E HN 0.146 nan 8.360 nan 0.000 0.425 63 V N 3.582 123.363 119.914 -0.222 0.000 2.637 63 V HA 0.101 4.220 4.120 -0.001 0.000 0.296 63 V C 0.117 176.167 176.094 -0.073 0.000 1.046 63 V CA 0.257 62.423 62.300 -0.224 0.000 1.066 63 V CB 1.026 32.556 31.823 -0.490 0.000 0.968 63 V HN 0.844 nan 8.190 nan 0.000 0.483 64 T N 4.232 118.807 114.554 0.035 0.000 2.949 64 T HA 0.464 4.814 4.350 -0.001 0.000 0.287 64 T C 1.007 175.855 174.700 0.246 0.000 1.034 64 T CA -0.765 61.417 62.100 0.136 0.000 1.018 64 T CB 1.427 70.340 68.868 0.075 0.000 1.135 64 T HN 0.443 nan 8.240 nan 0.000 0.532 65 L N 0.212 121.582 121.223 0.245 0.000 2.275 65 L HA -0.028 4.311 4.340 -0.001 0.000 0.215 65 L C 2.137 179.138 176.870 0.218 0.000 1.119 65 L CA 1.010 55.994 54.840 0.239 0.000 0.790 65 L CB -0.430 41.726 42.059 0.161 0.000 0.919 65 L HN 0.729 nan 8.230 nan 0.000 0.443 66 D N 0.137 120.641 120.400 0.173 0.000 2.219 66 D HA -0.166 4.473 4.640 -0.001 0.000 0.205 66 D C 1.553 177.983 176.300 0.215 0.000 0.970 66 D CA 1.014 55.114 54.000 0.167 0.000 0.851 66 D CB 0.016 40.880 40.800 0.107 0.000 0.943 66 D HN 0.380 nan 8.370 nan 0.000 0.488 67 D N 0.099 120.617 120.400 0.196 0.000 2.183 67 D HA -0.079 4.560 4.640 -0.001 0.000 0.203 67 D C 2.143 178.703 176.300 0.433 0.000 0.969 67 D CA 0.493 54.629 54.000 0.227 0.000 0.842 67 D CB 0.072 40.933 40.800 0.103 0.000 0.957 67 D HN 0.207 nan 8.370 nan 0.000 0.484 68 M N 0.393 120.255 119.600 0.437 0.000 2.200 68 M HA -0.039 4.440 4.480 -0.001 0.000 0.265 68 M C 2.111 178.704 176.300 0.488 0.000 1.066 68 M CA 1.055 56.698 55.300 0.572 0.000 1.127 68 M CB -0.661 32.196 32.600 0.429 0.000 1.379 68 M HN -0.013 nan 8.290 nan 0.000 0.420 69 R N -1.226 119.486 120.500 0.353 0.000 2.090 69 R HA -0.166 4.173 4.340 -0.001 0.000 0.228 69 R C 2.071 178.516 176.300 0.241 0.000 1.110 69 R CA 1.405 57.666 56.100 0.269 0.000 0.973 69 R CB -0.525 29.904 30.300 0.214 0.000 0.869 69 R HN 0.496 nan 8.270 nan 0.000 0.440 70 W N 2.163 123.508 121.300 0.077 0.000 2.374 70 W HA 0.022 4.681 4.660 -0.001 0.000 0.288 70 W C 0.357 176.854 176.519 -0.037 0.000 1.218 70 W CA 0.760 58.119 57.345 0.023 0.000 1.245 70 W CB 0.066 29.540 29.460 0.023 0.000 1.126 70 W HN -0.042 nan 8.180 nan 0.000 0.545 71 A N 1.351 124.132 122.820 -0.064 0.000 2.388 71 A HA 0.122 4.442 4.320 -0.001 0.000 0.257 71 A C 0.693 177.963 177.584 -0.524 0.000 1.095 71 A CA 0.342 52.059 52.037 -0.534 0.000 0.791 71 A CB 0.276 18.869 19.000 -0.680 0.000 1.029 71 A HN 0.364 nan 8.150 nan 0.000 0.489 72 D N 0.999 121.055 120.400 -0.573 0.000 2.392 72 D HA 0.210 4.849 4.640 -0.001 0.000 0.206 72 D C 0.730 176.824 176.300 -0.344 0.000 1.046 72 D CA 1.275 55.057 54.000 -0.363 0.000 0.865 72 D CB 0.730 41.346 40.800 -0.307 0.000 0.969 72 D HN 0.685 nan 8.370 nan 0.000 0.509 73 G N -0.044 108.449 108.800 -0.511 0.000 2.696 73 G HA2 0.525 4.484 3.960 -0.001 0.000 0.295 73 G HA3 0.525 4.484 3.960 -0.001 0.000 0.295 73 G C -1.609 172.964 174.900 -0.546 0.000 1.398 73 G CA -0.619 44.255 45.100 -0.377 0.000 0.920 73 G HN -0.115 nan 8.290 nan 0.000 0.492 74 F N 0.300 120.226 119.950 -0.041 0.000 2.532 74 F HA 0.712 5.238 4.527 -0.001 0.000 0.321 74 F C 0.424 176.196 175.800 -0.047 0.000 1.089 74 F CA -0.847 57.145 58.000 -0.012 0.000 0.926 74 F CB 2.996 41.988 39.000 -0.012 0.000 1.168 74 F HN 0.637 nan 8.300 nan 0.000 0.459 75 A N 4.464 127.415 122.820 0.218 0.000 2.431 75 A HA 0.721 5.040 4.320 -0.001 0.000 0.318 75 A C -0.800 177.024 177.584 0.400 0.000 1.330 75 A CA -0.385 51.784 52.037 0.221 0.000 0.804 75 A CB -0.188 18.892 19.000 0.133 0.000 1.135 75 A HN 0.720 nan 8.150 nan 0.000 0.483 76 I N 2.026 122.734 120.570 0.229 0.000 2.385 76 I HA 0.614 4.783 4.170 -0.001 0.000 0.294 76 I C 0.837 176.904 176.117 -0.082 0.000 0.988 76 I CA -0.095 61.294 61.300 0.148 0.000 1.265 76 I CB 2.002 40.055 38.000 0.089 0.000 1.388 76 I HN 0.635 nan 8.210 nan 0.000 0.480 77 G N 2.959 111.480 108.800 -0.464 0.000 2.690 77 G HA2 0.632 4.591 3.960 -0.001 0.000 0.293 77 G HA3 0.632 4.591 3.960 -0.001 0.000 0.293 77 G C -1.667 172.941 174.900 -0.488 0.000 1.399 77 G CA -0.464 43.940 45.100 -1.160 0.000 0.890 77 G HN 0.531 nan 8.290 nan 0.000 0.485 78 S N 0.662 116.135 115.700 -0.377 0.000 2.548 78 S HA 0.685 5.155 4.470 -0.001 0.000 0.278 78 S C -3.125 171.412 174.600 -0.106 0.000 1.150 78 S CA -0.867 57.255 58.200 -0.130 0.000 0.907 78 S CB 2.435 65.570 63.200 -0.110 0.000 1.108 78 S HN 0.472 nan 8.310 nan 0.000 0.459 79 P HA 0.106 nan 4.420 nan 0.000 0.268 79 P C -0.002 177.240 177.300 -0.097 0.000 1.204 79 P CA 0.143 63.219 63.100 -0.040 0.000 0.768 79 P CB 0.161 31.867 31.700 0.010 0.000 0.842 80 T N 3.794 118.264 114.554 -0.141 0.000 2.928 80 T HA 0.039 4.389 4.350 -0.001 0.000 0.305 80 T C 0.438 174.987 174.700 -0.253 0.000 1.035 80 T CA -0.108 61.882 62.100 -0.184 0.000 1.145 80 T CB -0.434 68.316 68.868 -0.197 0.000 0.963 80 T HN 0.220 nan 8.240 nan 0.000 0.545 81 R N 4.818 125.151 120.500 -0.279 0.000 2.587 81 R HA 0.143 4.482 4.340 -0.001 0.000 0.283 81 R C -0.684 175.401 176.300 -0.358 0.000 1.472 81 R CA -0.428 55.398 56.100 -0.456 0.000 1.578 81 R CB -0.353 29.759 30.300 -0.312 0.000 1.130 81 R HN 0.986 nan 8.270 nan 0.000 0.602 82 Y N -0.154 120.111 120.300 -0.059 0.000 3.233 82 Y HA -0.307 4.242 4.550 -0.001 0.000 0.201 82 Y C 1.274 177.138 175.900 -0.060 0.000 1.486 82 Y CA 0.545 58.615 58.100 -0.051 0.000 1.326 82 Y CB -1.886 36.548 38.460 -0.043 0.000 1.460 82 Y HN 0.825 nan 8.280 nan 0.000 0.512 83 G N -0.752 108.046 108.800 -0.003 0.000 2.179 83 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 83 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 83 G C -0.010 174.853 174.900 -0.062 0.000 0.977 83 G CA 0.247 45.327 45.100 -0.033 0.000 0.641 83 G HN 0.612 nan 8.290 nan 0.000 0.533 84 N N -0.205 118.453 118.700 -0.070 0.000 2.453 84 N HA 0.656 5.396 4.740 -0.001 0.000 0.290 84 N C 0.752 176.182 175.510 -0.134 0.000 1.250 84 N CA -0.539 52.455 53.050 -0.094 0.000 0.815 84 N CB 1.077 39.523 38.487 -0.069 0.000 1.381 84 N HN 0.432 nan 8.380 nan 0.000 0.510 85 M N 0.406 119.916 119.600 -0.149 0.000 2.207 85 M HA 0.390 4.869 4.480 -0.001 0.000 0.311 85 M C 0.010 176.182 176.300 -0.212 0.000 1.127 85 M CA -0.058 55.137 55.300 -0.176 0.000 1.181 85 M CB 0.321 32.815 32.600 -0.176 0.000 1.409 85 M HN 0.386 nan 8.290 nan 0.000 0.461 86 A N 1.643 124.290 122.820 -0.289 0.000 2.386 86 A HA 0.476 4.795 4.320 -0.001 0.000 0.248 86 A C 1.262 178.573 177.584 -0.455 0.000 1.082 86 A CA -0.039 51.735 52.037 -0.439 0.000 0.789 86 A CB -0.125 18.420 19.000 -0.758 0.000 1.025 86 A HN 1.095 nan 8.150 nan 0.000 0.490 87 G N 1.141 109.701 108.800 -0.399 0.000 2.485 87 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.221 87 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.221 87 G C 1.333 176.053 174.900 -0.302 0.000 1.115 87 G CA 1.445 46.373 45.100 -0.287 0.000 0.751 87 G HN 1.142 nan 8.290 nan 0.000 0.567 88 G N 0.851 109.331 108.800 -0.533 0.000 2.433 88 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.216 88 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.216 88 G C 1.710 176.509 174.900 -0.168 0.000 1.186 88 G CA 1.040 45.933 45.100 -0.344 0.000 0.779 88 G HN 0.418 nan 8.290 nan 0.000 0.543 89 L N 0.478 121.549 121.223 -0.254 0.000 2.093 89 L HA 0.161 4.500 4.340 -0.001 0.000 0.208 89 L C 2.579 179.409 176.870 -0.066 0.000 1.085 89 L CA 2.120 56.904 54.840 -0.094 0.000 0.755 89 L CB -0.449 41.538 42.059 -0.119 0.000 0.904 89 L HN 0.152 nan 8.230 nan 0.000 0.435 90 K N -0.816 119.504 120.400 -0.133 0.000 2.097 90 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 90 K C 1.925 178.484 176.600 -0.068 0.000 1.049 90 K CA 2.069 58.289 56.287 -0.111 0.000 0.933 90 K CB -0.689 31.737 32.500 -0.124 0.000 0.717 90 K HN 0.404 nan 8.250 nan 0.000 0.442 91 T N 0.445 114.970 114.554 -0.048 0.000 2.652 91 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 91 T C 1.483 176.199 174.700 0.027 0.000 1.039 91 T CA 1.566 63.659 62.100 -0.012 0.000 1.153 91 T CB -0.531 68.338 68.868 0.002 0.000 0.863 91 T HN 0.312 nan 8.240 nan 0.000 0.428 92 F N 1.696 121.605 119.950 -0.068 0.000 2.126 92 F HA -0.018 4.509 4.527 -0.001 0.000 0.299 92 F C 1.885 177.650 175.800 -0.058 0.000 1.096 92 F CA 1.073 59.041 58.000 -0.053 0.000 1.255 92 F CB -0.485 38.477 39.000 -0.063 0.000 0.997 92 F HN 0.055 nan 8.300 nan 0.000 0.479 93 L N -0.108 121.010 121.223 -0.175 0.000 2.201 93 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 93 L C 1.735 178.543 176.870 -0.103 0.000 1.105 93 L CA 1.091 55.766 54.840 -0.276 0.000 0.775 93 L CB -0.757 41.093 42.059 -0.348 0.000 0.913 93 L HN 0.081 nan 8.230 nan 0.000 0.440 94 D N -0.838 119.508 120.400 -0.091 0.000 2.224 94 D HA -0.128 4.511 4.640 -0.001 0.000 0.205 94 D C 2.226 178.485 176.300 -0.068 0.000 0.965 94 D CA 1.621 55.590 54.000 -0.052 0.000 0.852 94 D CB -0.095 40.673 40.800 -0.052 0.000 0.947 94 D HN 0.336 nan 8.370 nan 0.000 0.494 95 T N -1.720 112.749 114.554 -0.142 0.000 3.072 95 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 95 T C 1.605 176.229 174.700 -0.126 0.000 1.127 95 T CA 1.157 63.178 62.100 -0.132 0.000 1.107 95 T CB -0.587 68.196 68.868 -0.141 0.000 0.910 95 T HN 0.105 nan 8.240 nan 0.000 0.513 96 T N -1.164 113.308 114.554 -0.137 0.000 3.380 96 T HA 0.585 4.934 4.350 -0.001 0.000 0.250 96 T C 1.857 176.711 174.700 0.257 0.000 1.082 96 T CA 0.201 62.315 62.100 0.024 0.000 0.968 96 T CB -0.298 68.568 68.868 -0.003 0.000 1.027 96 T HN 0.420 nan 8.240 nan 0.000 0.575 97 A N 2.234 125.144 122.820 0.150 0.000 1.969 97 A HA 0.093 4.412 4.320 -0.001 0.000 0.218 97 A C 2.209 179.919 177.584 0.211 0.000 1.169 97 A CA 1.304 53.432 52.037 0.152 0.000 0.635 97 A CB -0.729 18.293 19.000 0.037 0.000 0.810 97 A HN 0.839 nan 8.150 nan 0.000 0.445 98 I N -2.837 117.827 120.570 0.157 0.000 2.439 98 I HA -0.100 4.070 4.170 -0.001 0.000 0.251 98 I C 1.975 178.189 176.117 0.161 0.000 1.139 98 I CA 0.973 62.357 61.300 0.139 0.000 1.438 98 I CB -0.451 37.606 38.000 0.095 0.000 1.085 98 I HN 0.140 nan 8.210 nan 0.000 0.427 99 L N -0.553 120.802 121.223 0.220 0.000 2.201 99 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 99 L C 2.437 179.473 176.870 0.278 0.000 1.105 99 L CA 1.263 56.261 54.840 0.264 0.000 0.775 99 L CB -0.493 41.766 42.059 0.332 0.000 0.913 99 L HN 0.482 nan 8.230 nan 0.000 0.440 100 W N 1.292 122.603 121.300 0.018 0.000 2.441 100 W HA -0.113 4.546 4.660 -0.001 0.000 0.302 100 W C 2.410 178.805 176.519 -0.206 0.000 1.191 100 W CA 1.000 58.133 57.345 -0.354 0.000 1.327 100 W CB 0.106 29.176 29.460 -0.650 0.000 1.128 100 W HN -0.161 nan 8.180 nan 0.000 0.522 101 K N -0.257 120.161 120.400 0.030 0.000 2.211 101 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 101 K C 0.806 177.281 176.600 -0.208 0.000 1.047 101 K CA 1.506 57.712 56.287 -0.135 0.000 0.935 101 K CB -0.194 32.348 32.500 0.070 0.000 0.728 101 K HN 0.141 nan 8.250 nan 0.000 0.452 102 D N -0.022 120.305 120.400 -0.122 0.000 2.398 102 D HA 0.021 4.660 4.640 -0.001 0.000 0.210 102 D C -0.370 175.867 176.300 -0.105 0.000 1.094 102 D CA 0.095 54.041 54.000 -0.090 0.000 0.839 102 D CB 0.309 41.102 40.800 -0.010 0.000 0.963 102 D HN 0.042 nan 8.370 nan 0.000 0.506 103 N N 0.522 119.121 118.700 -0.167 0.000 2.727 103 N HA -0.146 4.593 4.740 -0.001 0.000 0.249 103 N C 1.213 176.756 175.510 0.054 0.000 1.048 103 N CA 0.241 53.225 53.050 -0.110 0.000 0.714 103 N CB -1.504 36.848 38.487 -0.226 0.000 0.959 103 N HN 0.132 nan 8.380 nan 0.000 0.544 104 V N -0.292 119.690 119.914 0.114 0.000 2.379 104 V HA -0.144 3.976 4.120 -0.001 0.000 0.245 104 V C 2.206 178.434 176.094 0.223 0.000 1.044 104 V CA 1.562 63.958 62.300 0.159 0.000 1.036 104 V CB -0.132 31.797 31.823 0.178 0.000 0.664 104 V HN 0.422 nan 8.190 nan 0.000 0.453 105 L N -1.629 119.772 121.223 0.295 0.000 2.591 105 L HA 0.153 4.493 4.340 -0.001 0.000 0.228 105 L C 0.882 177.915 176.870 0.271 0.000 1.133 105 L CA -0.133 54.895 54.840 0.313 0.000 0.880 105 L CB -0.464 41.770 42.059 0.292 0.000 1.033 105 L HN 0.299 nan 8.230 nan 0.000 0.450 106 Y N 1.483 121.860 120.300 0.129 0.000 2.721 106 Y HA 0.191 4.741 4.550 -0.001 0.000 0.329 106 Y C 1.428 177.368 175.900 0.066 0.000 1.211 106 Y CA 1.191 59.335 58.100 0.074 0.000 1.512 106 Y CB 0.535 38.997 38.460 0.004 0.000 1.249 106 Y HN 0.252 nan 8.280 nan 0.000 0.549 107 G N 3.902 112.528 108.800 -0.289 0.000 2.268 107 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.240 107 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.240 107 G C 0.132 175.009 174.900 -0.037 0.000 1.010 107 G CA 0.010 45.025 45.100 -0.141 0.000 0.618 107 G HN 0.496 nan 8.290 nan 0.000 0.516 108 K N 2.321 122.748 120.400 0.045 0.000 2.401 108 K HA 0.309 4.628 4.320 -0.001 0.000 0.278 108 K C -2.188 174.467 176.600 0.092 0.000 1.018 108 K CA -1.142 55.206 56.287 0.102 0.000 0.981 108 K CB 1.098 33.757 32.500 0.265 0.000 0.933 108 K HN 0.316 nan 8.250 nan 0.000 0.477 109 P HA 0.150 nan 4.420 nan 0.000 0.274 109 P C -0.591 176.752 177.300 0.072 0.000 1.231 109 P CA -0.412 62.699 63.100 0.019 0.000 0.790 109 P CB 1.099 32.781 31.700 -0.030 0.000 0.951 110 V N 1.214 121.106 119.914 -0.036 0.000 2.808 110 V HA 0.524 4.643 4.120 -0.001 0.000 0.308 110 V C -0.863 175.003 176.094 -0.381 0.000 1.099 110 V CA -0.280 61.921 62.300 -0.165 0.000 0.920 110 V CB 2.281 33.961 31.823 -0.239 0.000 1.014 110 V HN 0.724 nan 8.190 nan 0.000 0.425 111 T N 6.067 120.374 114.554 -0.412 0.000 2.908 111 T HA 0.788 5.137 4.350 -0.001 0.000 0.290 111 T C -1.340 173.103 174.700 -0.429 0.000 1.034 111 T CA -0.233 61.657 62.100 -0.351 0.000 1.010 111 T CB 1.002 69.806 68.868 -0.107 0.000 1.068 111 T HN 0.434 nan 8.240 nan 0.000 0.481 112 F N 4.028 124.085 119.950 0.178 0.000 2.532 112 F HA 0.734 5.260 4.527 -0.001 0.000 0.321 112 F C -0.404 175.557 175.800 0.269 0.000 1.089 112 F CA -1.086 57.018 58.000 0.174 0.000 0.926 112 F CB 1.659 40.710 39.000 0.085 0.000 1.168 112 F HN 0.558 nan 8.300 nan 0.000 0.459 113 F N -0.210 119.877 119.950 0.228 0.000 2.588 113 F HA 0.868 5.394 4.527 -0.001 0.000 0.310 113 F C -0.628 175.240 175.800 0.114 0.000 1.082 113 F CA -0.868 57.218 58.000 0.143 0.000 0.929 113 F CB 1.611 40.662 39.000 0.085 0.000 1.254 113 F HN 0.503 nan 8.300 nan 0.000 0.455 114 T N 0.876 115.519 114.554 0.149 0.000 2.618 114 T HA 0.755 5.105 4.350 -0.001 0.000 0.286 114 T C -1.970 172.783 174.700 0.088 0.000 1.027 114 T CA -0.255 61.856 62.100 0.018 0.000 1.063 114 T CB 1.665 70.506 68.868 -0.045 0.000 1.440 114 T HN 1.103 nan 8.240 nan 0.000 0.505 115 E N -0.386 119.809 120.200 -0.007 0.000 2.388 115 E HA 0.717 5.067 4.350 -0.001 0.000 0.280 115 E C -1.570 174.926 176.600 -0.173 0.000 1.019 115 E CA -1.044 55.356 56.400 -0.000 0.000 0.806 115 E CB 1.121 30.910 29.700 0.148 0.000 1.246 115 E HN 0.823 nan 8.360 nan 0.000 0.443 116 A N 1.081 123.739 122.820 -0.270 0.000 2.539 116 A HA 0.660 4.979 4.320 -0.001 0.000 0.296 116 A C 0.225 177.776 177.584 -0.055 0.000 1.073 116 A CA -0.384 51.484 52.037 -0.281 0.000 0.700 116 A CB 1.797 20.430 19.000 -0.612 0.000 1.296 116 A HN 0.523 nan 8.150 nan 0.000 0.405 117 S N -0.343 115.341 115.700 -0.026 0.000 2.371 117 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 117 S C 1.281 175.896 174.600 0.025 0.000 1.029 117 S CA 1.739 59.947 58.200 0.014 0.000 0.978 117 S CB -0.132 63.077 63.200 0.014 0.000 0.833 117 S HN 0.957 nan 8.310 nan 0.000 0.466 118 T N -0.016 114.559 114.554 0.036 0.000 2.897 118 T HA 0.358 4.708 4.350 -0.001 0.000 0.278 118 T C 1.223 175.962 174.700 0.065 0.000 0.981 118 T CA -0.283 61.836 62.100 0.032 0.000 0.973 118 T CB 1.316 70.201 68.868 0.028 0.000 1.092 118 T HN -0.093 nan 8.240 nan 0.000 0.543 119 V N 1.272 121.141 119.914 -0.074 0.000 2.407 119 V HA -0.004 4.116 4.120 -0.001 0.000 0.248 119 V C 0.696 176.586 176.094 -0.340 0.000 1.055 119 V CA 1.880 64.001 62.300 -0.299 0.000 1.049 119 V CB -0.642 30.876 31.823 -0.509 0.000 0.662 119 V HN 0.963 nan 8.190 nan 0.000 0.455 120 H N -1.423 117.723 119.070 0.126 0.000 2.535 120 H HA 0.485 5.040 4.556 -0.001 0.000 0.232 120 H C 0.710 176.110 175.328 0.120 0.000 1.405 120 H CA 0.312 56.447 56.048 0.145 0.000 1.224 120 H CB 0.519 30.320 29.762 0.064 0.000 1.763 120 H HN 0.309 nan 8.280 nan 0.000 0.529 121 G N 0.263 109.183 108.800 0.200 0.000 4.044 121 G HA2 0.433 4.392 3.960 -0.001 0.000 0.297 121 G HA3 0.433 4.392 3.960 -0.001 0.000 0.297 121 G C 0.737 175.614 174.900 -0.039 0.000 1.101 121 G CA -0.132 45.008 45.100 0.066 0.000 0.884 121 G HN 0.606 nan 8.290 nan 0.000 0.538 122 G N -0.083 108.694 108.800 -0.040 0.000 2.245 122 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.116 122 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.116 122 G C 0.440 175.227 174.900 -0.190 0.000 1.054 122 G CA -0.095 44.935 45.100 -0.117 0.000 0.728 122 G HN 0.428 nan 8.290 nan 0.000 0.483 123 H N -0.128 118.933 119.070 -0.016 0.000 2.465 123 H HA 0.100 4.656 4.556 -0.001 0.000 0.289 123 H C 2.127 177.419 175.328 -0.059 0.000 1.022 123 H CA 1.593 57.638 56.048 -0.005 0.000 1.340 123 H CB 0.645 30.429 29.762 0.036 0.000 1.437 123 H HN 0.658 nan 8.280 nan 0.000 0.539 124 E N 0.076 120.244 120.200 -0.054 0.000 2.152 124 E HA -0.042 4.307 4.350 -0.001 0.000 0.195 124 E C 2.310 178.661 176.600 -0.415 0.000 0.934 124 E CA 0.912 57.061 56.400 -0.418 0.000 0.869 124 E CB 0.029 29.373 29.700 -0.594 0.000 0.842 124 E HN 0.299 nan 8.360 nan 0.000 0.472 125 T N -0.099 114.305 114.554 -0.251 0.000 2.759 125 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 125 T C 2.066 176.681 174.700 -0.141 0.000 1.042 125 T CA 1.739 63.732 62.100 -0.178 0.000 1.140 125 T CB -0.853 67.951 68.868 -0.106 0.000 0.864 125 T HN -0.016 nan 8.240 nan 0.000 0.455 126 T N 2.189 116.666 114.554 -0.129 0.000 2.720 126 T HA 0.048 4.397 4.350 -0.001 0.000 0.268 126 T C 1.922 176.533 174.700 -0.147 0.000 1.037 126 T CA 1.359 63.383 62.100 -0.127 0.000 1.144 126 T CB -0.481 68.312 68.868 -0.125 0.000 0.864 126 T HN 0.396 nan 8.240 nan 0.000 0.444 127 I N 0.315 120.815 120.570 -0.116 0.000 2.252 127 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 127 I C 2.232 178.254 176.117 -0.159 0.000 1.102 127 I CA 0.706 61.947 61.300 -0.099 0.000 1.385 127 I CB -0.248 37.815 38.000 0.103 0.000 1.064 127 I HN 0.137 nan 8.210 nan 0.000 0.414 128 L N 0.420 121.591 121.223 -0.087 0.000 2.093 128 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 128 L C 2.682 179.512 176.870 -0.067 0.000 1.085 128 L CA 2.316 57.141 54.840 -0.024 0.000 0.755 128 L CB -0.773 41.281 42.059 -0.009 0.000 0.904 128 L HN 0.427 nan 8.230 nan 0.000 0.435 129 T N -4.218 110.270 114.554 -0.110 0.000 2.896 129 T HA -0.154 4.195 4.350 -0.001 0.000 0.263 129 T C 1.905 176.516 174.700 -0.148 0.000 1.050 129 T CA 1.241 63.282 62.100 -0.099 0.000 1.140 129 T CB -0.436 68.378 68.868 -0.089 0.000 0.877 129 T HN 0.279 nan 8.240 nan 0.000 0.457 130 M N 2.417 121.851 119.600 -0.278 0.000 2.149 130 M HA -0.077 4.402 4.480 -0.001 0.000 0.261 130 M C 2.683 178.652 176.300 -0.552 0.000 1.064 130 M CA 1.873 56.910 55.300 -0.438 0.000 1.102 130 M CB -0.535 31.683 32.600 -0.637 0.000 1.369 130 M HN 0.557 nan 8.290 nan 0.000 0.408 131 S N -0.626 114.719 115.700 -0.591 0.000 2.507 131 S HA -0.093 4.376 4.470 -0.001 0.000 0.235 131 S C 1.748 176.487 174.600 0.231 0.000 0.988 131 S CA 1.251 59.278 58.200 -0.288 0.000 0.944 131 S CB -1.141 62.039 63.200 -0.033 0.000 0.762 131 S HN 0.612 nan 8.310 nan 0.000 0.526 132 T N -1.288 113.398 114.554 0.220 0.000 2.833 132 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 132 T C 1.522 176.508 174.700 0.477 0.000 1.054 132 T CA 1.160 63.487 62.100 0.378 0.000 1.135 132 T CB -1.068 67.913 68.868 0.188 0.000 0.869 132 T HN 0.501 nan 8.240 nan 0.000 0.466 133 Y N 2.504 122.925 120.300 0.201 0.000 2.151 133 Y HA -0.081 4.468 4.550 -0.001 0.000 0.284 133 Y C 2.744 178.845 175.900 0.334 0.000 1.166 133 Y CA 1.281 59.506 58.100 0.208 0.000 1.163 133 Y CB -0.803 37.686 38.460 0.048 0.000 0.974 133 Y HN 0.318 nan 8.280 nan 0.000 0.511 134 A N -0.692 122.362 122.820 0.391 0.000 1.933 134 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 134 A C 1.937 179.588 177.584 0.111 0.000 1.175 134 A CA 1.739 53.904 52.037 0.214 0.000 0.628 134 A CB -1.367 17.743 19.000 0.184 0.000 0.814 134 A HN 0.670 nan 8.150 nan 0.000 0.444 135 Y N -0.628 119.789 120.300 0.195 0.000 2.224 135 Y HA -0.198 4.351 4.550 -0.001 0.000 0.289 135 Y C 2.586 178.532 175.900 0.076 0.000 1.146 135 Y CA 1.782 59.942 58.100 0.100 0.000 1.182 135 Y CB -0.346 38.144 38.460 0.049 0.000 0.983 135 Y HN 0.463 nan 8.280 nan 0.000 0.524 136 H N -2.480 116.763 119.070 0.289 0.000 2.470 136 H HA -0.052 4.504 4.556 -0.001 0.000 0.289 136 H C 1.216 176.720 175.328 0.294 0.000 1.033 136 H CA 1.194 57.402 56.048 0.266 0.000 1.331 136 H CB -0.100 29.755 29.762 0.155 0.000 1.414 136 H HN 0.333 nan 8.280 nan 0.000 0.545 137 F N 0.043 120.096 119.950 0.173 0.000 2.776 137 F HA 0.204 4.731 4.527 -0.001 0.000 0.300 137 F C 1.639 177.457 175.800 0.030 0.000 1.116 137 F CA 0.611 58.678 58.000 0.112 0.000 1.375 137 F CB 0.485 39.420 39.000 -0.107 0.000 1.109 137 F HN 0.162 nan 8.300 nan 0.000 0.585 138 G N 1.321 110.168 108.800 0.078 0.000 2.198 138 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.257 138 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.257 138 G C 0.111 174.761 174.900 -0.416 0.000 1.042 138 G CA -0.097 44.808 45.100 -0.325 0.000 0.791 138 G HN 0.246 nan 8.290 nan 0.000 0.502 139 M N 0.609 120.123 119.600 -0.144 0.000 2.209 139 M HA 0.505 4.984 4.480 -0.001 0.000 0.355 139 M C 1.127 177.351 176.300 -0.126 0.000 1.171 139 M CA -0.851 54.390 55.300 -0.098 0.000 1.069 139 M CB 1.361 33.968 32.600 0.011 0.000 1.622 139 M HN 0.328 nan 8.290 nan 0.000 0.459 140 I N 1.272 121.774 120.570 -0.113 0.000 2.471 140 I HA 0.364 4.534 4.170 -0.001 0.000 0.286 140 I C -0.649 175.425 176.117 -0.072 0.000 1.079 140 I CA -0.385 60.851 61.300 -0.106 0.000 1.398 140 I CB 0.211 38.160 38.000 -0.085 0.000 1.403 140 I HN 0.563 nan 8.210 nan 0.000 0.530 141 I N 6.718 127.248 120.570 -0.068 0.000 2.416 141 I HA 0.179 4.348 4.170 -0.001 0.000 0.288 141 I C -0.139 175.976 176.117 -0.004 0.000 1.051 141 I CA -0.443 60.860 61.300 0.005 0.000 1.375 141 I CB 1.325 39.383 38.000 0.096 0.000 1.407 141 I HN 0.412 nan 8.210 nan 0.000 0.516 142 V N 8.529 128.427 119.914 -0.026 0.000 2.275 142 V HA 0.311 4.430 4.120 -0.001 0.000 0.272 142 V C -2.117 173.971 176.094 -0.009 0.000 1.028 142 V CA -1.505 60.773 62.300 -0.035 0.000 0.810 142 V CB 0.596 32.374 31.823 -0.074 0.000 1.043 142 V HN 0.595 nan 8.190 nan 0.000 0.453 143 P HA 0.430 nan 4.420 nan 0.000 0.278 143 P C 0.949 178.239 177.300 -0.018 0.000 1.258 143 P CA -0.570 62.537 63.100 0.012 0.000 0.811 143 P CB 1.183 32.873 31.700 -0.017 0.000 1.063 144 I N -2.942 117.623 120.570 -0.007 0.000 3.228 144 I HA 0.239 4.408 4.170 -0.001 0.000 0.279 144 I C 1.250 177.408 176.117 0.068 0.000 1.221 144 I CA 0.480 61.809 61.300 0.047 0.000 1.458 144 I CB -0.960 37.113 38.000 0.122 0.000 1.105 144 I HN 0.508 nan 8.210 nan 0.000 0.445 145 G N 2.227 110.971 108.800 -0.093 0.000 2.591 145 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.298 145 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.298 145 G C -0.219 174.428 174.900 -0.422 0.000 1.195 145 G CA 0.772 45.760 45.100 -0.187 0.000 0.989 145 G HN 0.510 nan 8.290 nan 0.000 0.551 146 Y N 1.937 122.184 120.300 -0.089 0.000 2.516 146 Y HA 0.492 5.042 4.550 -0.001 0.000 0.341 146 Y C 1.795 177.668 175.900 -0.045 0.000 0.912 146 Y CA 0.336 58.300 58.100 -0.227 0.000 1.167 146 Y CB 0.650 38.783 38.460 -0.546 0.000 1.195 146 Y HN 0.711 nan 8.280 nan 0.000 0.610 147 G N 0.981 109.819 108.800 0.062 0.000 2.404 147 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.214 147 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.214 147 G C 0.717 175.466 174.900 -0.251 0.000 1.189 147 G CA 0.415 45.525 45.100 0.017 0.000 0.789 147 G HN 0.465 nan 8.290 nan 0.000 0.533 148 I N -2.068 118.151 120.570 -0.585 0.000 2.488 148 I HA 0.461 4.630 4.170 -0.001 0.000 0.299 148 I C -1.943 174.139 176.117 -0.058 0.000 0.984 148 I CA -2.526 58.530 61.300 -0.407 0.000 1.250 148 I CB 2.103 39.726 38.000 -0.629 0.000 1.389 148 I HN -0.174 nan 8.210 nan 0.000 0.488 149 P HA -0.157 nan 4.420 nan 0.000 0.218 149 P C 1.002 178.410 177.300 0.180 0.000 1.146 149 P CA 1.324 64.528 63.100 0.174 0.000 0.813 149 P CB 0.143 31.873 31.700 0.050 0.000 0.778 150 E N -0.867 119.366 120.200 0.054 0.000 2.209 150 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 150 E C 1.798 178.432 176.600 0.057 0.000 0.993 150 E CA 0.811 57.236 56.400 0.041 0.000 0.819 150 E CB -0.930 28.766 29.700 -0.008 0.000 0.745 150 E HN 0.267 nan 8.360 nan 0.000 0.477 151 L N -0.950 120.294 121.223 0.035 0.000 2.217 151 L HA -0.060 4.279 4.340 -0.001 0.000 0.211 151 L C 1.552 178.462 176.870 0.067 0.000 1.107 151 L CA 0.597 55.419 54.840 -0.029 0.000 0.783 151 L CB -0.124 41.815 42.059 -0.200 0.000 0.919 151 L HN 0.140 nan 8.230 nan 0.000 0.442 152 F N -0.328 119.740 119.950 0.197 0.000 2.234 152 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 152 F C 2.518 178.368 175.800 0.083 0.000 1.089 152 F CA 1.054 59.144 58.000 0.151 0.000 1.343 152 F CB -0.202 38.829 39.000 0.053 0.000 1.040 152 F HN 0.040 nan 8.300 nan 0.000 0.498 153 Q N -0.982 118.961 119.800 0.238 0.000 2.398 153 Q HA -0.001 4.338 4.340 -0.001 0.000 0.204 153 Q C 0.947 176.999 176.000 0.086 0.000 0.932 153 Q CA 0.420 56.304 55.803 0.135 0.000 0.916 153 Q CB -0.007 28.790 28.738 0.098 0.000 1.024 153 Q HN 0.111 nan 8.270 nan 0.000 0.504 154 T N 0.514 115.113 114.554 0.076 0.000 2.888 154 T HA 0.038 4.387 4.350 -0.001 0.000 0.301 154 T C 1.060 175.778 174.700 0.030 0.000 1.001 154 T CA 0.498 62.622 62.100 0.040 0.000 1.147 154 T CB 0.772 69.654 68.868 0.024 0.000 0.931 154 T HN 0.360 nan 8.240 nan 0.000 0.541 155 T N 0.770 115.330 114.554 0.010 0.000 3.044 155 T HA 0.176 4.525 4.350 -0.001 0.000 0.260 155 T C 1.487 176.160 174.700 -0.045 0.000 1.019 155 T CA 0.394 62.490 62.100 -0.006 0.000 0.921 155 T CB 0.275 69.143 68.868 -0.000 0.000 1.053 155 T HN 0.598 nan 8.240 nan 0.000 0.533 156 T N 0.759 115.283 114.554 -0.050 0.000 3.587 156 T HA 0.586 4.935 4.350 -0.001 0.000 0.221 156 T C 0.811 175.436 174.700 -0.124 0.000 0.921 156 T CA 0.639 62.687 62.100 -0.087 0.000 1.426 156 T CB 0.078 68.910 68.868 -0.060 0.000 1.340 156 T HN 0.474 nan 8.240 nan 0.000 0.423 157 G N -1.114 107.646 108.800 -0.066 0.000 2.481 157 G HA2 0.580 4.539 3.960 -0.001 0.000 0.315 157 G HA3 0.580 4.539 3.960 -0.001 0.000 0.315 157 G C -0.075 174.834 174.900 0.016 0.000 1.231 157 G CA -0.288 44.795 45.100 -0.029 0.000 0.968 157 G HN 1.294 nan 8.290 nan 0.000 0.482 158 G N -1.375 107.454 108.800 0.048 0.000 2.911 158 G HA2 0.539 4.499 3.960 -0.001 0.000 0.686 158 G HA3 0.539 4.499 3.960 -0.001 0.000 0.686 158 G C -0.001 174.910 174.900 0.018 0.000 1.136 158 G CA -0.085 45.049 45.100 0.056 0.000 0.764 158 G HN 1.976 nan 8.290 nan 0.000 0.626 159 G N 1.342 110.155 108.800 0.022 0.000 2.749 159 G HA2 0.902 4.861 3.960 -0.001 0.000 0.300 159 G HA3 0.902 4.861 3.960 -0.001 0.000 0.300 159 G C -1.441 173.361 174.900 -0.163 0.000 1.352 159 G CA 0.107 45.179 45.100 -0.047 0.000 0.789 159 G HN 0.606 nan 8.290 nan 0.000 0.509 160 P HA -0.111 nan 4.420 nan 0.000 0.218 160 P C 0.926 178.076 177.300 -0.251 0.000 1.149 160 P CA 1.256 64.061 63.100 -0.493 0.000 0.817 160 P CB 0.083 31.420 31.700 -0.605 0.000 0.785 161 Y N 0.256 120.531 120.300 -0.042 0.000 2.293 161 Y HA 0.185 4.734 4.550 -0.001 0.000 0.291 161 Y C 1.843 177.795 175.900 0.086 0.000 1.137 161 Y CA 1.377 59.502 58.100 0.043 0.000 1.202 161 Y CB -0.489 38.010 38.460 0.063 0.000 0.990 161 Y HN 0.067 nan 8.280 nan 0.000 0.537 162 G N -1.641 107.288 108.800 0.216 0.000 2.339 162 G HA2 0.440 4.399 3.960 -0.001 0.000 0.302 162 G HA3 0.440 4.399 3.960 -0.001 0.000 0.302 162 G C -1.648 173.363 174.900 0.184 0.000 1.425 162 G CA -0.738 44.481 45.100 0.199 0.000 0.899 162 G HN 0.230 nan 8.290 nan 0.000 0.619 163 A N -0.076 122.852 122.820 0.180 0.000 2.440 163 A HA 0.810 5.129 4.320 -0.001 0.000 0.251 163 A C 0.950 178.669 177.584 0.225 0.000 1.089 163 A CA 1.171 53.303 52.037 0.159 0.000 0.779 163 A CB 0.121 19.177 19.000 0.094 0.000 1.022 163 A HN 2.239 nan 8.150 nan 0.000 0.492 164 T N -0.609 114.071 114.554 0.209 0.000 2.804 164 T HA 0.650 4.999 4.350 -0.001 0.000 0.290 164 T C -0.790 174.071 174.700 0.268 0.000 1.099 164 T CA -0.539 61.721 62.100 0.266 0.000 1.011 164 T CB 1.308 70.411 68.868 0.392 0.000 1.291 164 T HN 0.955 nan 8.240 nan 0.000 0.523 165 H N -0.727 118.450 119.070 0.178 0.000 2.679 165 H HA 0.708 5.263 4.556 -0.001 0.000 0.360 165 H C -1.698 173.747 175.328 0.195 0.000 1.105 165 H CA -0.892 55.235 56.048 0.132 0.000 1.196 165 H CB 1.458 31.268 29.762 0.079 0.000 1.636 165 H HN 0.687 nan 8.280 nan 0.000 0.531 166 L N 4.840 125.757 121.223 -0.510 0.000 2.289 166 L HA 0.669 5.008 4.340 -0.001 0.000 0.285 166 L C 0.439 177.005 176.870 -0.507 0.000 1.049 166 L CA 1.332 55.981 54.840 -0.319 0.000 0.804 166 L CB 0.664 42.589 42.059 -0.224 0.000 1.195 166 L HN 1.061 nan 8.230 nan 0.000 0.428 167 G N 2.836 111.536 108.800 -0.166 0.000 2.655 167 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.680 167 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.680 167 G C 0.218 175.167 174.900 0.081 0.000 1.302 167 G CA -0.047 45.025 45.100 -0.048 0.000 0.872 167 G HN 1.199 nan 8.290 nan 0.000 0.540 168 S N -0.591 115.168 115.700 0.099 0.000 2.475 168 S HA 0.171 4.640 4.470 -0.001 0.000 0.224 168 S C 1.258 175.932 174.600 0.124 0.000 1.042 168 S CA 1.301 59.564 58.200 0.105 0.000 0.935 168 S CB -0.077 63.160 63.200 0.062 0.000 0.801 168 S HN 1.246 nan 8.310 nan 0.000 0.509 169 K N 2.621 123.105 120.400 0.141 0.000 2.286 169 K HA -0.006 4.313 4.320 -0.001 0.000 0.256 169 K C 0.424 177.062 176.600 0.063 0.000 0.999 169 K CA 0.525 56.873 56.287 0.102 0.000 0.908 169 K CB 0.297 32.853 32.500 0.094 0.000 0.981 169 K HN 0.564 nan 8.250 nan 0.000 0.500 170 E N 0.018 120.200 120.200 -0.030 0.000 2.479 170 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 170 E C -0.528 175.954 176.600 -0.196 0.000 1.049 170 E CA -0.133 56.183 56.400 -0.140 0.000 0.870 170 E CB 0.256 29.908 29.700 -0.080 0.000 0.944 170 E HN 0.601 nan 8.360 nan 0.000 0.492 171 E N 1.651 121.787 120.200 -0.107 0.000 2.130 171 E HA 0.231 4.580 4.350 -0.001 0.000 0.284 171 E C -0.987 175.604 176.600 -0.016 0.000 1.018 171 E CA -0.318 56.050 56.400 -0.053 0.000 0.817 171 E CB 0.768 30.475 29.700 0.011 0.000 1.078 171 E HN 0.221 nan 8.360 nan 0.000 0.396 172 L N 4.472 125.664 121.223 -0.053 0.000 2.326 172 L HA 0.285 4.625 4.340 -0.001 0.000 0.278 172 L C 0.363 177.273 176.870 0.066 0.000 1.092 172 L CA -0.721 54.145 54.840 0.043 0.000 0.810 172 L CB 0.745 42.799 42.059 -0.008 0.000 1.153 172 L HN 0.653 nan 8.230 nan 0.000 0.439 173 D N 0.246 120.706 120.400 0.100 0.000 2.433 173 D HA 0.022 4.661 4.640 -0.001 0.000 0.255 173 D C 0.828 177.152 176.300 0.040 0.000 1.226 173 D CA -0.634 53.401 54.000 0.058 0.000 1.015 173 D CB 0.719 41.551 40.800 0.053 0.000 1.091 173 D HN 0.577 nan 8.370 nan 0.000 0.527 174 E N -0.957 119.259 120.200 0.028 0.000 2.058 174 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 174 E C 1.956 178.569 176.600 0.022 0.000 0.997 174 E CA 1.130 57.542 56.400 0.020 0.000 0.801 174 E CB 0.002 29.711 29.700 0.015 0.000 0.746 174 E HN 0.423 nan 8.360 nan 0.000 0.450 175 M N 0.602 120.217 119.600 0.025 0.000 2.080 175 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 175 M C 2.007 178.326 176.300 0.032 0.000 1.068 175 M CA 1.668 56.983 55.300 0.025 0.000 1.109 175 M CB -0.908 31.707 32.600 0.024 0.000 1.342 175 M HN 0.172 nan 8.290 nan 0.000 0.405 176 E N -0.719 119.509 120.200 0.046 0.000 2.153 176 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 176 E C 2.205 178.831 176.600 0.042 0.000 0.988 176 E CA 0.805 57.243 56.400 0.063 0.000 0.811 176 E CB -0.072 29.696 29.700 0.114 0.000 0.746 176 E HN 0.469 nan 8.360 nan 0.000 0.466 177 R N 0.703 121.219 120.500 0.028 0.000 2.073 177 R HA -0.039 4.301 4.340 -0.001 0.000 0.229 177 R C 2.258 178.566 176.300 0.014 0.000 1.120 177 R CA 0.809 56.913 56.100 0.008 0.000 0.967 177 R CB 0.040 30.341 30.300 0.002 0.000 0.862 177 R HN -0.009 nan 8.270 nan 0.000 0.436 178 K N 0.705 121.117 120.400 0.021 0.000 2.057 178 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 178 K C 2.113 178.747 176.600 0.056 0.000 1.049 178 K CA 1.277 57.580 56.287 0.028 0.000 0.931 178 K CB -0.261 32.245 32.500 0.011 0.000 0.714 178 K HN 0.226 nan 8.250 nan 0.000 0.440 179 I N 1.048 121.648 120.570 0.051 0.000 2.252 179 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 179 I C 2.529 178.711 176.117 0.107 0.000 1.102 179 I CA 1.067 62.419 61.300 0.087 0.000 1.385 179 I CB -0.364 37.670 38.000 0.056 0.000 1.064 179 I HN 0.071 nan 8.210 nan 0.000 0.414 180 A N 0.687 123.531 122.820 0.041 0.000 1.902 180 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 180 A C 2.410 179.971 177.584 -0.039 0.000 1.181 180 A CA 1.379 53.399 52.037 -0.028 0.000 0.623 180 A CB -0.527 18.428 19.000 -0.075 0.000 0.818 180 A HN 0.283 nan 8.150 nan 0.000 0.443 181 R N -2.100 118.402 120.500 0.003 0.000 2.096 181 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 181 R C 1.940 178.272 176.300 0.053 0.000 1.127 181 R CA 1.462 57.566 56.100 0.007 0.000 0.968 181 R CB -0.423 29.890 30.300 0.022 0.000 0.861 181 R HN 0.593 nan 8.270 nan 0.000 0.440 182 F N 1.860 121.783 119.950 -0.045 0.000 2.171 182 F HA -0.206 4.320 4.527 -0.001 0.000 0.300 182 F C 2.444 178.218 175.800 -0.043 0.000 1.090 182 F CA 1.580 59.559 58.000 -0.035 0.000 1.293 182 F CB -0.222 38.764 39.000 -0.023 0.000 1.013 182 F HN -0.029 nan 8.300 nan 0.000 0.486 183 Q N -0.160 119.577 119.800 -0.105 0.000 2.124 183 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 183 Q C 2.438 178.310 176.000 -0.214 0.000 0.977 183 Q CA 1.601 57.288 55.803 -0.193 0.000 0.850 183 Q CB -0.669 28.015 28.738 -0.090 0.000 0.901 183 Q HN 0.514 nan 8.270 nan 0.000 0.429 184 G N 0.931 109.630 108.800 -0.169 0.000 2.418 184 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 184 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 184 G C 1.357 176.162 174.900 -0.158 0.000 1.158 184 G CA 0.915 45.927 45.100 -0.146 0.000 0.771 184 G HN 0.298 nan 8.290 nan 0.000 0.545 185 K N -0.041 120.246 120.400 -0.188 0.000 2.001 185 K HA -0.030 4.290 4.320 -0.001 0.000 0.208 185 K C 2.720 179.163 176.600 -0.263 0.000 1.048 185 K CA 0.599 56.772 56.287 -0.190 0.000 0.932 185 K CB -0.149 32.264 32.500 -0.145 0.000 0.715 185 K HN 0.024 nan 8.250 nan 0.000 0.437 186 R N 0.783 121.014 120.500 -0.449 0.000 2.091 186 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 186 R C 2.273 178.434 176.300 -0.232 0.000 1.136 186 R CA 0.994 56.852 56.100 -0.404 0.000 0.959 186 R CB -0.505 29.453 30.300 -0.570 0.000 0.856 186 R HN 0.381 nan 8.270 nan 0.000 0.437 187 I N 0.938 121.386 120.570 -0.204 0.000 2.439 187 I HA -0.181 3.988 4.170 -0.001 0.000 0.251 187 I C 1.283 177.323 176.117 -0.128 0.000 1.139 187 I CA 1.386 62.599 61.300 -0.143 0.000 1.438 187 I CB -0.504 37.423 38.000 -0.122 0.000 1.085 187 I HN 0.127 nan 8.210 nan 0.000 0.427 188 T N 0.808 115.283 114.554 -0.132 0.000 2.737 188 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 188 T C 1.668 176.307 174.700 -0.102 0.000 1.038 188 T CA 1.419 63.451 62.100 -0.113 0.000 1.144 188 T CB -0.172 68.636 68.868 -0.100 0.000 0.866 188 T HN 0.413 nan 8.240 nan 0.000 0.434 189 E N 0.411 120.549 120.200 -0.103 0.000 2.085 189 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 189 E C 2.307 178.863 176.600 -0.073 0.000 0.994 189 E CA 1.023 57.374 56.400 -0.081 0.000 0.801 189 E CB -0.190 29.462 29.700 -0.081 0.000 0.743 189 E HN 0.263 nan 8.360 nan 0.000 0.453 190 V N 1.022 120.887 119.914 -0.083 0.000 2.407 190 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 190 V C 2.275 178.327 176.094 -0.070 0.000 1.041 190 V CA 1.576 63.835 62.300 -0.069 0.000 1.040 190 V CB -0.585 31.196 31.823 -0.070 0.000 0.671 190 V HN 0.300 nan 8.190 nan 0.000 0.455 191 A N -0.187 122.580 122.820 -0.087 0.000 1.933 191 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 191 A C 2.332 179.859 177.584 -0.095 0.000 1.175 191 A CA 2.186 54.163 52.037 -0.100 0.000 0.628 191 A CB -0.448 18.471 19.000 -0.135 0.000 0.814 191 A HN 0.508 nan 8.150 nan 0.000 0.444 192 K N -0.508 119.841 120.400 -0.085 0.000 2.103 192 K HA 0.003 4.322 4.320 -0.001 0.000 0.204 192 K C 2.153 178.719 176.600 -0.056 0.000 1.052 192 K CA 0.960 57.203 56.287 -0.073 0.000 0.945 192 K CB -0.261 32.200 32.500 -0.065 0.000 0.722 192 K HN 0.387 nan 8.250 nan 0.000 0.443 193 A N 1.299 124.089 122.820 -0.050 0.000 1.898 193 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 193 A C 1.923 179.487 177.584 -0.034 0.000 1.181 193 A CA 1.169 53.183 52.037 -0.037 0.000 0.620 193 A CB -0.369 18.611 19.000 -0.033 0.000 0.819 193 A HN 0.235 nan 8.150 nan 0.000 0.442 194 I N -0.357 120.190 120.570 -0.038 0.000 2.406 194 I HA -0.104 4.065 4.170 -0.001 0.000 0.249 194 I C 2.273 178.371 176.117 -0.032 0.000 1.122 194 I CA 1.738 63.020 61.300 -0.030 0.000 1.431 194 I CB -1.102 36.881 38.000 -0.029 0.000 1.087 194 I HN 0.339 nan 8.210 nan 0.000 0.424 195 K N 1.173 121.543 120.400 -0.049 0.000 1.980 195 K HA -0.018 4.301 4.320 -0.001 0.000 0.208 195 K C 1.106 177.679 176.600 -0.044 0.000 1.043 195 K CA 1.127 57.381 56.287 -0.056 0.000 0.938 195 K CB -0.131 32.318 32.500 -0.086 0.000 0.724 195 K HN 0.299 nan 8.250 nan 0.000 0.438 196 c N 0.000 118.573 118.600 -0.044 0.000 2.653 196 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 196 c CA 0.000 56.308 56.329 -0.036 0.000 1.963 196 c CB 0.000 42.487 42.510 -0.038 0.000 2.134 196 c HN 0.000 nan 8.230 nan 0.000 0.568