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 2b34_1_D DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVCDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVCVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.655 177.584 0.119 0.000 1.274 8 A CA 0.000 52.095 52.037 0.097 0.000 0.836 8 A CB 0.000 19.075 19.000 0.125 0.000 0.831 9 R N 2.759 123.296 120.500 0.062 0.000 2.320 9 R HA 0.430 4.770 4.340 0.000 0.000 0.319 9 R C 0.093 176.378 176.300 -0.024 0.000 0.969 9 R CA -0.541 55.570 56.100 0.019 0.000 0.857 9 R CB 0.671 30.978 30.300 0.011 0.000 1.160 9 R HN 0.897 nan 8.270 nan 0.000 0.491 10 I N 0.557 121.066 120.570 -0.102 0.000 2.634 10 I HA 0.267 4.437 4.170 0.000 0.000 0.284 10 I C 0.011 176.074 176.117 -0.089 0.000 1.124 10 I CA -0.471 60.735 61.300 -0.156 0.000 1.417 10 I CB 0.483 38.285 38.000 -0.329 0.000 1.396 10 I HN 0.493 nan 8.210 nan 0.000 0.571 11 N N 3.806 122.470 118.700 -0.060 0.000 2.732 11 N HA 0.518 5.258 4.740 0.000 0.000 0.259 11 N C -2.658 172.842 175.510 -0.017 0.000 1.402 11 N CA -1.979 51.052 53.050 -0.031 0.000 0.829 11 N CB 1.337 39.826 38.487 0.003 0.000 1.495 11 N HN 0.178 nan 8.380 nan 0.000 0.511 12 P HA -0.066 nan 4.420 nan 0.000 0.226 12 P C 0.517 177.835 177.300 0.029 0.000 1.146 12 P CA 1.455 64.567 63.100 0.021 0.000 0.773 12 P CB 0.008 31.741 31.700 0.056 0.000 0.772 13 T N -5.385 109.186 114.554 0.029 0.000 3.023 13 T HA 0.067 4.417 4.350 0.000 0.000 0.253 13 T C 1.013 175.729 174.700 0.025 0.000 1.038 13 T CA -0.008 62.110 62.100 0.030 0.000 0.962 13 T CB -0.640 68.246 68.868 0.031 0.000 1.018 13 T HN 0.045 nan 8.240 nan 0.000 0.521 14 N N 0.350 119.061 118.700 0.017 0.000 2.197 14 N HA 0.242 4.982 4.740 0.000 0.000 0.228 14 N C -0.703 174.816 175.510 0.016 0.000 1.212 14 N CA -0.535 52.525 53.050 0.018 0.000 0.883 14 N CB 0.679 39.174 38.487 0.014 0.000 1.107 14 N HN 0.186 nan 8.380 nan 0.000 0.519 15 S N -0.382 115.327 115.700 0.015 0.000 2.570 15 S HA 0.887 5.357 4.470 0.000 0.000 0.286 15 S C -1.185 173.444 174.600 0.049 0.000 1.099 15 S CA -0.687 57.520 58.200 0.013 0.000 0.913 15 S CB 1.991 65.171 63.200 -0.033 0.000 1.085 15 S HN 0.477 nan 8.310 nan 0.000 0.480 16 A N 1.307 124.175 122.820 0.080 0.000 2.435 16 A HA 0.829 5.149 4.320 0.000 0.000 0.304 16 A C -1.443 176.259 177.584 0.197 0.000 1.064 16 A CA -0.637 51.496 52.037 0.159 0.000 0.727 16 A CB 1.086 20.246 19.000 0.266 0.000 1.284 16 A HN 0.694 nan 8.150 nan 0.000 0.415 17 L N 1.577 122.927 121.223 0.212 0.000 2.264 17 L HA 0.732 5.072 4.340 0.000 0.000 0.289 17 L C -1.688 175.392 176.870 0.351 0.000 1.044 17 L CA -0.139 54.829 54.840 0.214 0.000 0.807 17 L CB 0.251 42.371 42.059 0.101 0.000 1.192 17 L HN 0.489 nan 8.230 nan 0.000 0.425 18 F N 4.907 124.880 119.950 0.038 0.000 2.411 18 F HA 0.473 5.000 4.527 0.000 0.000 0.352 18 F C -0.106 175.714 175.800 0.034 0.000 1.123 18 F CA -0.705 57.324 58.000 0.047 0.000 1.044 18 F CB 1.821 40.855 39.000 0.057 0.000 1.135 18 F HN 0.103 nan 8.300 nan 0.000 0.461 19 V N 3.837 123.804 119.914 0.087 0.000 2.311 19 V HA 0.139 4.260 4.120 0.000 0.000 0.275 19 V C -0.214 175.910 176.094 0.050 0.000 1.022 19 V CA -0.779 61.552 62.300 0.052 0.000 0.830 19 V CB 1.154 32.980 31.823 0.006 0.000 1.012 19 V HN 0.862 nan 8.190 nan 0.000 0.452 20 C N 6.134 125.472 119.300 0.065 0.000 2.227 20 C HA 0.327 4.787 4.460 0.000 0.000 0.333 20 C C 0.697 175.689 174.990 0.003 0.000 1.145 20 C CA -0.521 58.531 59.018 0.056 0.000 1.643 20 C CB -1.995 25.784 27.740 0.065 0.000 2.185 20 C HN 1.008 nan 8.230 nan 0.000 0.497 21 D N 3.477 123.890 120.400 0.023 0.000 2.708 21 D HA -0.203 4.437 4.640 0.000 0.000 0.236 21 D C -0.049 176.223 176.300 -0.046 0.000 1.146 21 D CA 0.860 54.865 54.000 0.009 0.000 0.662 21 D CB -1.053 39.737 40.800 -0.017 0.000 1.059 21 D HN 0.669 nan 8.370 nan 0.000 0.428 22 L N 0.699 121.935 121.223 0.022 0.000 2.391 22 L HA 0.095 4.435 4.340 0.000 0.000 0.249 22 L C 0.907 177.903 176.870 0.210 0.000 1.308 22 L CA 0.189 55.076 54.840 0.077 0.000 1.209 22 L CB -0.058 42.010 42.059 0.015 0.000 1.401 22 L HN -0.059 nan 8.230 nan 0.000 0.416 23 Q N 0.438 120.420 119.800 0.302 0.000 2.245 23 Q HA 0.117 4.457 4.340 0.000 0.000 0.256 23 Q C 0.931 177.163 176.000 0.387 0.000 0.942 23 Q CA -0.482 55.532 55.803 0.352 0.000 0.896 23 Q CB 1.655 30.616 28.738 0.371 0.000 1.272 23 Q HN 0.429 nan 8.270 nan 0.000 0.442 24 E N 1.501 121.848 120.200 0.245 0.000 2.268 24 E HA -0.188 4.162 4.350 0.000 0.000 0.195 24 E C 0.541 177.149 176.600 0.014 0.000 0.995 24 E CA 1.015 57.512 56.400 0.161 0.000 0.836 24 E CB 0.017 29.797 29.700 0.134 0.000 0.763 24 E HN 0.397 nan 8.360 nan 0.000 0.491 25 K N -0.165 120.233 120.400 -0.003 0.000 2.459 25 K HA 0.056 4.376 4.320 0.000 0.000 0.193 25 K C 1.263 177.728 176.600 -0.224 0.000 1.030 25 K CA 0.367 56.581 56.287 -0.122 0.000 1.026 25 K CB 0.004 32.415 32.500 -0.149 0.000 0.809 25 K HN 0.101 nan 8.250 nan 0.000 0.504 26 F N 1.296 121.120 119.950 -0.210 0.000 2.234 26 F HA -0.100 4.427 4.527 0.000 0.000 0.296 26 F C 2.401 177.871 175.800 -0.550 0.000 1.089 26 F CA 0.737 58.565 58.000 -0.286 0.000 1.343 26 F CB -0.458 38.422 39.000 -0.199 0.000 1.040 26 F HN 0.001 nan 8.300 nan 0.000 0.498 27 A N 0.831 123.187 122.820 -0.774 0.000 1.826 27 A HA -0.462 3.858 4.320 0.000 0.000 0.267 27 A C 2.301 179.587 177.584 -0.495 0.000 2.510 27 A CA 3.617 54.983 52.037 -1.119 0.000 0.865 27 A CB -1.802 16.902 19.000 -0.494 0.000 0.830 27 A HN 0.472 nan 8.150 nan 0.000 0.508 28 S N -0.616 114.934 115.700 -0.250 0.000 2.469 28 S HA -0.137 4.333 4.470 0.000 0.000 0.238 28 S C 1.368 175.909 174.600 -0.098 0.000 0.998 28 S CA 1.610 59.733 58.200 -0.129 0.000 0.957 28 S CB -0.572 62.571 63.200 -0.096 0.000 0.764 28 S HN 0.667 nan 8.310 nan 0.000 0.514 29 N N 0.865 119.505 118.700 -0.100 0.000 2.387 29 N HA 0.270 5.010 4.740 0.000 0.000 0.176 29 N C 0.030 175.528 175.510 -0.019 0.000 1.022 29 N CA 0.283 53.305 53.050 -0.046 0.000 0.883 29 N CB -0.099 38.380 38.487 -0.014 0.000 1.019 29 N HN 0.342 nan 8.380 nan 0.000 0.435 30 I N 2.119 122.693 120.570 0.007 0.000 2.496 30 I HA 0.043 4.213 4.170 0.000 0.000 0.285 30 I C 0.500 176.675 176.117 0.096 0.000 1.080 30 I CA -0.445 60.915 61.300 0.101 0.000 1.404 30 I CB 0.199 38.364 38.000 0.276 0.000 1.403 30 I HN -0.056 nan 8.210 nan 0.000 0.539 31 K N 6.141 126.559 120.400 0.029 0.000 2.401 31 K HA 0.031 4.351 4.320 0.000 0.000 0.278 31 K C -0.219 176.484 176.600 0.172 0.000 1.018 31 K CA -0.253 56.005 56.287 -0.047 0.000 0.981 31 K CB 0.012 32.398 32.500 -0.191 0.000 0.933 31 K HN 0.420 nan 8.250 nan 0.000 0.477 32 Y N -0.022 120.369 120.300 0.151 0.000 3.491 32 Y HA -0.290 4.260 4.550 0.000 0.000 0.215 32 Y C 1.014 177.000 175.900 0.143 0.000 1.219 32 Y CA 0.298 58.481 58.100 0.139 0.000 1.485 32 Y CB -2.672 35.860 38.460 0.121 0.000 1.450 32 Y HN 0.656 nan 8.280 nan 0.000 0.603 33 F N 1.306 121.331 119.950 0.124 0.000 2.095 33 F HA -0.121 4.406 4.527 0.000 0.000 0.298 33 F C -0.204 175.650 175.800 0.090 0.000 1.104 33 F CA 1.845 59.902 58.000 0.094 0.000 1.232 33 F CB -1.100 37.941 39.000 0.069 0.000 0.987 33 F HN 0.021 nan 8.300 nan 0.000 0.475 34 P HA -0.176 nan 4.420 nan 0.000 0.215 34 P C 1.216 178.514 177.300 -0.004 0.000 1.153 34 P CA 1.960 65.103 63.100 0.072 0.000 0.853 34 P CB -0.019 31.756 31.700 0.124 0.000 0.788 35 E N -0.914 119.320 120.200 0.056 0.000 2.077 35 E HA -0.136 4.214 4.350 0.000 0.000 0.193 35 E C 1.884 178.464 176.600 -0.033 0.000 0.989 35 E CA 0.885 57.305 56.400 0.034 0.000 0.800 35 E CB -0.980 28.775 29.700 0.092 0.000 0.746 35 E HN 0.170 nan 8.360 nan 0.000 0.452 36 I N 0.324 120.856 120.570 -0.063 0.000 2.394 36 I HA -0.204 3.966 4.170 0.000 0.000 0.251 36 I C 1.652 177.643 176.117 -0.210 0.000 1.136 36 I CA 0.700 61.928 61.300 -0.120 0.000 1.425 36 I CB -0.049 37.888 38.000 -0.105 0.000 1.079 36 I HN 0.148 nan 8.210 nan 0.000 0.425 37 I N -0.141 120.240 120.570 -0.315 0.000 2.202 37 I HA -0.228 3.943 4.170 0.000 0.000 0.242 37 I C 2.447 178.486 176.117 -0.131 0.000 1.091 37 I CA 1.439 62.578 61.300 -0.268 0.000 1.368 37 I CB -1.790 36.026 38.000 -0.307 0.000 1.058 37 I HN 0.199 nan 8.210 nan 0.000 0.410 38 T N 0.806 115.304 114.554 -0.094 0.000 2.635 38 T HA -0.185 4.165 4.350 0.000 0.000 0.267 38 T C 1.883 176.551 174.700 -0.053 0.000 1.040 38 T CA 2.353 64.420 62.100 -0.054 0.000 1.156 38 T CB -0.443 68.406 68.868 -0.033 0.000 0.863 38 T HN 0.339 nan 8.240 nan 0.000 0.430 39 T N 1.583 116.103 114.554 -0.057 0.000 2.857 39 T HA -0.020 4.330 4.350 0.000 0.000 0.266 39 T C 2.443 177.114 174.700 -0.049 0.000 1.048 39 T CA 1.070 63.140 62.100 -0.050 0.000 1.139 39 T CB -0.300 68.540 68.868 -0.047 0.000 0.874 39 T HN 0.278 nan 8.240 nan 0.000 0.455 40 S N 1.189 116.853 115.700 -0.061 0.000 2.382 40 S HA -0.092 4.378 4.470 0.000 0.000 0.228 40 S C 2.122 176.697 174.600 -0.043 0.000 1.027 40 S CA 0.996 59.165 58.200 -0.051 0.000 0.991 40 S CB -0.207 62.952 63.200 -0.069 0.000 0.823 40 S HN 0.288 nan 8.310 nan 0.000 0.469 41 R N 1.845 122.316 120.500 -0.049 0.000 2.096 41 R HA 0.069 4.409 4.340 0.000 0.000 0.235 41 R C 2.153 178.432 176.300 -0.034 0.000 1.127 41 R CA 1.397 57.474 56.100 -0.038 0.000 0.968 41 R CB -0.401 29.877 30.300 -0.037 0.000 0.861 41 R HN 0.311 nan 8.270 nan 0.000 0.440 42 R N -0.244 120.233 120.500 -0.037 0.000 2.091 42 R HA -0.119 4.221 4.340 0.000 0.000 0.238 42 R C 2.315 178.594 176.300 -0.035 0.000 1.136 42 R CA 1.864 57.941 56.100 -0.038 0.000 0.959 42 R CB -0.560 29.715 30.300 -0.042 0.000 0.856 42 R HN 0.226 nan 8.270 nan 0.000 0.437 43 L N 0.247 121.451 121.223 -0.031 0.000 2.156 43 L HA -0.130 4.210 4.340 0.000 0.000 0.208 43 L C 2.282 179.142 176.870 -0.017 0.000 1.095 43 L CA 1.030 55.856 54.840 -0.024 0.000 0.770 43 L CB -0.215 41.834 42.059 -0.015 0.000 0.914 43 L HN 0.157 nan 8.230 nan 0.000 0.439 44 I N -0.326 120.234 120.570 -0.018 0.000 2.142 44 I HA -0.317 3.853 4.170 0.000 0.000 0.240 44 I C 2.118 178.224 176.117 -0.018 0.000 1.078 44 I CA 1.312 62.602 61.300 -0.016 0.000 1.343 44 I CB -0.398 37.590 38.000 -0.020 0.000 1.046 44 I HN 0.263 nan 8.210 nan 0.000 0.405 45 D N 1.081 121.467 120.400 -0.023 0.000 2.116 45 D HA -0.205 4.435 4.640 0.000 0.000 0.193 45 D C 2.236 178.522 176.300 -0.024 0.000 0.998 45 D CA 1.758 55.744 54.000 -0.024 0.000 0.836 45 D CB -0.351 40.431 40.800 -0.030 0.000 0.951 45 D HN 0.382 nan 8.370 nan 0.000 0.449 46 A N 1.021 123.824 122.820 -0.029 0.000 1.908 46 A HA -0.092 4.228 4.320 0.000 0.000 0.218 46 A C 2.334 179.906 177.584 -0.019 0.000 1.181 46 A CA 2.516 54.535 52.037 -0.031 0.000 0.627 46 A CB -0.801 18.175 19.000 -0.041 0.000 0.818 46 A HN 0.253 nan 8.150 nan 0.000 0.445 47 A N -0.538 122.275 122.820 -0.012 0.000 1.933 47 A HA -0.166 4.154 4.320 0.000 0.000 0.218 47 A C 2.270 179.855 177.584 0.002 0.000 1.175 47 A CA 1.713 53.750 52.037 -0.001 0.000 0.628 47 A CB -0.495 18.510 19.000 0.008 0.000 0.814 47 A HN 0.558 nan 8.150 nan 0.000 0.444 48 R N -0.340 120.158 120.500 -0.004 0.000 2.066 48 R HA -0.066 4.274 4.340 0.000 0.000 0.232 48 R C 1.955 178.256 176.300 0.002 0.000 1.131 48 R CA 1.701 57.799 56.100 -0.003 0.000 0.955 48 R CB -0.381 29.913 30.300 -0.010 0.000 0.851 48 R HN 0.537 nan 8.270 nan 0.000 0.432 49 I N 0.859 121.429 120.570 -0.001 0.000 2.226 49 I HA -0.276 3.894 4.170 0.000 0.000 0.245 49 I C 1.698 177.830 176.117 0.025 0.000 1.100 49 I CA 1.211 62.516 61.300 0.007 0.000 1.374 49 I CB -0.010 37.989 38.000 -0.002 0.000 1.057 49 I HN 0.207 nan 8.210 nan 0.000 0.413 50 L N 0.034 121.271 121.223 0.022 0.000 2.611 50 L HA 0.129 4.469 4.340 0.000 0.000 0.229 50 L C 0.660 177.553 176.870 0.039 0.000 1.137 50 L CA -0.058 54.807 54.840 0.041 0.000 0.901 50 L CB -0.184 41.886 42.059 0.019 0.000 1.098 50 L HN 0.169 nan 8.230 nan 0.000 0.456 51 S N 0.360 116.077 115.700 0.028 0.000 3.641 51 S HA -0.175 4.295 4.470 0.000 0.000 0.346 51 S C 0.245 174.861 174.600 0.028 0.000 1.074 51 S CA 0.417 58.632 58.200 0.026 0.000 1.026 51 S CB -1.948 61.269 63.200 0.028 0.000 0.908 51 S HN 0.334 nan 8.310 nan 0.000 0.479 52 I N 1.837 122.422 120.570 0.026 0.000 2.342 52 I HA 0.285 4.455 4.170 0.000 0.000 0.291 52 I C -2.056 174.085 176.117 0.039 0.000 1.010 52 I CA -2.470 58.849 61.300 0.032 0.000 1.308 52 I CB 0.945 38.960 38.000 0.026 0.000 1.400 52 I HN -0.097 nan 8.210 nan 0.000 0.488 53 P HA 0.029 nan 4.420 nan 0.000 0.263 53 P C -0.817 176.524 177.300 0.068 0.000 1.195 53 P CA 0.212 63.348 63.100 0.060 0.000 0.762 53 P CB 0.329 32.079 31.700 0.084 0.000 0.799 54 T N 4.775 119.345 114.554 0.026 0.000 2.797 54 T HA 0.514 4.864 4.350 0.000 0.000 0.279 54 T C -0.039 174.614 174.700 -0.079 0.000 0.991 54 T CA -0.357 61.742 62.100 -0.001 0.000 0.979 54 T CB 0.598 69.457 68.868 -0.015 0.000 0.943 54 T HN 0.141 nan 8.240 nan 0.000 0.444 55 I N 3.676 124.134 120.570 -0.187 0.000 2.406 55 I HA 0.461 4.631 4.170 0.000 0.000 0.290 55 I C -0.378 175.560 176.117 -0.297 0.000 0.999 55 I CA -0.859 60.233 61.300 -0.348 0.000 1.124 55 I CB 1.753 39.266 38.000 -0.812 0.000 1.289 55 I HN 0.329 nan 8.210 nan 0.000 0.441 56 V N 5.165 124.947 119.914 -0.219 0.000 2.495 56 V HA 0.575 4.695 4.120 0.000 0.000 0.298 56 V C 0.311 176.360 176.094 -0.074 0.000 1.031 56 V CA -0.533 61.689 62.300 -0.130 0.000 0.871 56 V CB 1.972 33.729 31.823 -0.111 0.000 0.988 56 V HN 0.902 nan 8.190 nan 0.000 0.432 57 T N 1.134 115.692 114.554 0.007 0.000 2.932 57 T HA 0.784 5.134 4.350 0.000 0.000 0.289 57 T C -0.751 174.006 174.700 0.094 0.000 1.039 57 T CA -0.841 61.311 62.100 0.086 0.000 1.024 57 T CB 2.344 71.287 68.868 0.126 0.000 1.090 57 T HN 0.650 nan 8.240 nan 0.000 0.496 58 E N 0.939 121.215 120.200 0.128 0.000 2.265 58 E HA 0.268 4.618 4.350 0.000 0.000 0.262 58 E C -1.200 175.501 176.600 0.168 0.000 0.889 58 E CA -0.753 55.733 56.400 0.142 0.000 0.789 58 E CB 2.201 31.983 29.700 0.136 0.000 1.221 58 E HN 0.631 nan 8.360 nan 0.000 0.414 59 Q N 2.577 122.506 119.800 0.215 0.000 2.293 59 Q HA 0.006 4.346 4.340 0.000 0.000 0.263 59 Q C -0.906 175.260 176.000 0.277 0.000 1.002 59 Q CA -0.104 55.859 55.803 0.267 0.000 0.910 59 Q CB 0.102 29.046 28.738 0.343 0.000 1.185 59 Q HN 0.568 nan 8.270 nan 0.000 0.401 60 Y N 5.856 126.211 120.300 0.092 0.000 2.993 60 Y HA -0.221 4.329 4.550 0.000 0.000 0.206 60 Y C -1.806 174.094 175.900 -0.000 0.000 1.256 60 Y CA 0.607 58.733 58.100 0.044 0.000 0.808 60 Y CB -0.328 38.158 38.460 0.042 0.000 1.211 60 Y HN 0.728 nan 8.280 nan 0.000 0.417 61 P HA -0.167 nan 4.420 nan 0.000 0.230 61 P C 1.369 178.393 177.300 -0.461 0.000 1.158 61 P CA 1.460 64.371 63.100 -0.316 0.000 0.769 61 P CB 0.157 31.666 31.700 -0.319 0.000 0.807 62 K N 0.442 120.481 120.400 -0.602 0.000 2.057 62 K HA -0.091 4.229 4.320 0.000 0.000 0.207 62 K C 2.069 178.388 176.600 -0.470 0.000 1.049 62 K CA 1.926 57.870 56.287 -0.570 0.000 0.931 62 K CB -0.662 31.404 32.500 -0.724 0.000 0.714 62 K HN 0.145 nan 8.250 nan 0.000 0.440 63 G N -0.151 108.317 108.800 -0.553 0.000 2.673 63 G HA2 0.038 3.998 3.960 0.000 0.000 0.208 63 G HA3 0.038 3.998 3.960 0.000 0.000 0.208 63 G C 1.179 176.013 174.900 -0.110 0.000 1.128 63 G CA -0.210 44.810 45.100 -0.134 0.000 0.805 63 G HN 0.166 nan 8.290 nan 0.000 0.526 64 L N 0.566 121.714 121.223 -0.126 0.000 2.640 64 L HA 0.362 4.702 4.340 0.000 0.000 0.230 64 L C 1.489 178.288 176.870 -0.119 0.000 1.123 64 L CA 0.300 55.062 54.840 -0.130 0.000 0.900 64 L CB -0.019 42.009 42.059 -0.051 0.000 1.146 64 L HN 0.375 nan 8.230 nan 0.000 0.484 65 G N -0.212 108.463 108.800 -0.208 0.000 2.750 65 G HA2 -0.205 3.755 3.960 0.000 0.000 0.228 65 G HA3 -0.205 3.755 3.960 0.000 0.000 0.228 65 G C -0.556 174.161 174.900 -0.305 0.000 1.367 65 G CA -0.656 44.292 45.100 -0.253 0.000 0.871 65 G HN 0.218 nan 8.290 nan 0.000 0.560 66 H N -0.454 118.641 119.070 0.041 0.000 2.630 66 H HA 0.541 5.097 4.556 0.000 0.000 0.343 66 H C 0.672 176.047 175.328 0.078 0.000 1.232 66 H CA 0.183 56.260 56.048 0.048 0.000 1.294 66 H CB 0.702 30.475 29.762 0.019 0.000 1.746 66 H HN 0.661 nan 8.280 nan 0.000 0.593 67 T N 1.523 116.202 114.554 0.209 0.000 2.933 67 T HA 0.003 4.353 4.350 0.000 0.000 0.306 67 T C 0.696 175.475 174.700 0.131 0.000 1.045 67 T CA -0.304 61.881 62.100 0.143 0.000 1.143 67 T CB 0.061 68.980 68.868 0.084 0.000 1.003 67 T HN 0.211 nan 8.240 nan 0.000 0.540 68 V N 7.493 127.490 119.914 0.139 0.000 2.625 68 V HA -0.042 4.079 4.120 0.000 0.000 0.305 68 V C -1.010 175.127 176.094 0.072 0.000 1.055 68 V CA -0.748 61.627 62.300 0.125 0.000 1.209 68 V CB 0.323 32.229 31.823 0.137 0.000 0.877 68 V HN 0.801 nan 8.190 nan 0.000 0.489 69 P HA -0.162 nan 4.420 nan 0.000 0.216 69 P C 1.754 179.065 177.300 0.019 0.000 1.157 69 P CA 1.782 64.903 63.100 0.034 0.000 0.880 69 P CB -0.062 31.659 31.700 0.034 0.000 0.791 70 T N -0.313 114.254 114.554 0.022 0.000 2.737 70 T HA -0.162 4.188 4.350 0.000 0.000 0.269 70 T C 1.737 176.435 174.700 -0.003 0.000 1.040 70 T CA 1.221 63.325 62.100 0.008 0.000 1.142 70 T CB -0.951 67.921 68.868 0.007 0.000 0.861 70 T HN 0.099 nan 8.240 nan 0.000 0.456 71 L N 0.194 121.416 121.223 -0.002 0.000 2.072 71 L HA -0.034 4.306 4.340 0.000 0.000 0.205 71 L C 2.666 179.528 176.870 -0.014 0.000 1.079 71 L CA 1.289 56.122 54.840 -0.011 0.000 0.752 71 L CB -0.489 41.564 42.059 -0.010 0.000 0.906 71 L HN 0.178 nan 8.230 nan 0.000 0.436 72 K N 0.457 120.852 120.400 -0.009 0.000 2.063 72 K HA -0.211 4.109 4.320 0.000 0.000 0.208 72 K C 1.941 178.527 176.600 -0.023 0.000 1.048 72 K CA 1.610 57.884 56.287 -0.020 0.000 0.928 72 K CB -0.134 32.354 32.500 -0.019 0.000 0.713 72 K HN 0.336 nan 8.250 nan 0.000 0.442 73 E N -0.466 119.724 120.200 -0.016 0.000 2.268 73 E HA -0.112 4.238 4.350 0.000 0.000 0.195 73 E C 1.850 178.439 176.600 -0.019 0.000 0.995 73 E CA 0.864 57.254 56.400 -0.017 0.000 0.836 73 E CB 0.034 29.727 29.700 -0.011 0.000 0.763 73 E HN 0.456 nan 8.360 nan 0.000 0.491 74 G N 0.290 109.078 108.800 -0.020 0.000 2.744 74 G HA2 0.068 4.028 3.960 0.000 0.000 0.211 74 G HA3 0.068 4.028 3.960 0.000 0.000 0.211 74 G C 0.547 175.433 174.900 -0.023 0.000 1.146 74 G CA -0.328 44.759 45.100 -0.021 0.000 0.787 74 G HN 0.009 nan 8.290 nan 0.000 0.534 75 L N 1.491 122.698 121.223 -0.028 0.000 2.456 75 L HA 0.393 4.733 4.340 0.000 0.000 0.272 75 L C 1.171 178.023 176.870 -0.031 0.000 1.189 75 L CA -0.742 54.078 54.840 -0.033 0.000 0.846 75 L CB 0.724 42.755 42.059 -0.046 0.000 1.111 75 L HN 0.135 nan 8.230 nan 0.000 0.475 76 A N 2.427 125.230 122.820 -0.028 0.000 2.507 76 A HA 0.035 4.355 4.320 0.000 0.000 0.235 76 A C 1.385 178.951 177.584 -0.030 0.000 1.070 76 A CA 0.063 52.086 52.037 -0.024 0.000 0.768 76 A CB 0.104 19.094 19.000 -0.017 0.000 1.011 76 A HN 0.960 nan 8.150 nan 0.000 0.502 77 E N 1.258 121.443 120.200 -0.024 0.000 2.169 77 E HA -0.258 4.092 4.350 0.000 0.000 0.202 77 E C 0.141 176.721 176.600 -0.033 0.000 1.016 77 E CA 1.824 58.209 56.400 -0.026 0.000 0.817 77 E CB -0.276 29.413 29.700 -0.018 0.000 0.736 77 E HN 0.639 nan 8.360 nan 0.000 0.462 78 N N 0.887 119.568 118.700 -0.033 0.000 2.401 78 N HA 0.083 4.823 4.740 0.000 0.000 0.264 78 N C -0.925 174.550 175.510 -0.057 0.000 1.238 78 N CA 0.064 53.091 53.050 -0.038 0.000 0.889 78 N CB 1.290 39.764 38.487 -0.022 0.000 1.196 78 N HN 0.030 nan 8.380 nan 0.000 0.511 79 T N 3.463 117.973 114.554 -0.073 0.000 2.799 79 T HA 0.191 4.541 4.350 0.000 0.000 0.296 79 T C -2.020 172.573 174.700 -0.179 0.000 0.947 79 T CA -0.681 61.355 62.100 -0.106 0.000 1.141 79 T CB 1.116 69.929 68.868 -0.092 0.000 0.891 79 T HN 0.160 nan 8.240 nan 0.000 0.533 80 P HA 0.470 nan 4.420 nan 0.000 0.282 80 P C -0.855 176.051 177.300 -0.657 0.000 1.249 80 P CA -0.563 62.230 63.100 -0.511 0.000 0.806 80 P CB 0.908 32.184 31.700 -0.705 0.000 0.984 81 I N 2.734 122.936 120.570 -0.614 0.000 2.411 81 I HA 0.285 4.455 4.170 0.000 0.000 0.284 81 I C -0.433 175.434 176.117 -0.417 0.000 1.012 81 I CA -0.689 60.347 61.300 -0.440 0.000 1.119 81 I CB 0.643 38.530 38.000 -0.188 0.000 1.261 81 I HN 0.111 nan 8.210 nan 0.000 0.448 82 F N 4.571 124.514 119.950 -0.012 0.000 2.420 82 F HA 0.319 4.846 4.527 0.000 0.000 0.342 82 F C 0.715 176.534 175.800 0.033 0.000 1.113 82 F CA -1.144 56.859 58.000 0.005 0.000 1.059 82 F CB 0.739 39.732 39.000 -0.012 0.000 1.128 82 F HN 0.434 nan 8.300 nan 0.000 0.475 83 D N 2.757 123.293 120.400 0.227 0.000 2.283 83 D HA 0.453 5.093 4.640 0.000 0.000 0.248 83 D C -0.797 175.598 176.300 0.158 0.000 1.072 83 D CA -0.583 53.517 54.000 0.168 0.000 0.929 83 D CB 2.104 42.982 40.800 0.130 0.000 1.182 83 D HN 0.753 nan 8.370 nan 0.000 0.433 84 K N -1.570 118.920 120.400 0.151 0.000 2.555 84 K HA 0.419 4.739 4.320 0.000 0.000 0.279 84 K C -0.208 176.475 176.600 0.139 0.000 0.986 84 K CA -0.850 55.512 56.287 0.126 0.000 0.880 84 K CB 1.447 34.017 32.500 0.116 0.000 1.474 84 K HN 0.394 nan 8.250 nan 0.000 0.433 85 T N -2.886 111.714 114.554 0.076 0.000 2.955 85 T HA 0.113 4.463 4.350 0.000 0.000 0.251 85 T C 0.395 175.020 174.700 -0.124 0.000 1.002 85 T CA -0.023 62.089 62.100 0.020 0.000 0.970 85 T CB 0.095 68.951 68.868 -0.020 0.000 1.091 85 T HN 0.534 nan 8.240 nan 0.000 0.495 86 K N 0.625 120.962 120.400 -0.105 0.000 2.401 86 K HA 0.208 4.528 4.320 0.000 0.000 0.278 86 K C 0.156 176.733 176.600 -0.038 0.000 1.018 86 K CA -0.517 55.664 56.287 -0.175 0.000 0.981 86 K CB 0.269 32.726 32.500 -0.072 0.000 0.933 86 K HN -0.025 nan 8.250 nan 0.000 0.477 87 F N 1.174 121.147 119.950 0.038 0.000 2.146 87 F HA -0.103 4.425 4.527 0.000 0.000 0.298 87 F C 1.716 177.541 175.800 0.041 0.000 1.096 87 F CA 0.621 58.641 58.000 0.033 0.000 1.275 87 F CB -0.768 38.237 39.000 0.009 0.000 1.008 87 F HN 0.438 nan 8.300 nan 0.000 0.480 88 S N 0.314 116.145 115.700 0.218 0.000 2.562 88 S HA 0.075 4.546 4.470 0.000 0.000 0.281 88 S C 1.125 175.818 174.600 0.154 0.000 1.333 88 S CA -0.517 57.779 58.200 0.160 0.000 1.052 88 S CB 0.538 63.816 63.200 0.130 0.000 0.884 88 S HN 0.245 nan 8.310 nan 0.000 0.506 89 M N 2.980 122.692 119.600 0.186 0.000 2.557 89 M HA 0.042 4.522 4.480 0.000 0.000 0.259 89 M C 0.630 177.072 176.300 0.236 0.000 1.086 89 M CA 0.230 55.669 55.300 0.231 0.000 1.096 89 M CB -0.289 32.531 32.600 0.366 0.000 1.424 89 M HN 0.542 nan 8.290 nan 0.000 0.488 90 C N 3.497 122.908 119.300 0.186 0.000 2.645 90 C HA 0.307 4.767 4.460 0.000 0.000 0.451 90 C C 0.847 175.881 174.990 0.073 0.000 1.018 90 C CA -1.203 57.900 59.018 0.142 0.000 1.180 90 C CB -2.506 25.295 27.740 0.102 0.000 1.563 90 C HN 0.338 nan 8.230 nan 0.000 0.551 91 I N -0.254 120.340 120.570 0.039 0.000 2.863 91 I HA 0.484 4.654 4.170 0.000 0.000 0.311 91 I C -1.938 174.132 176.117 -0.077 0.000 1.026 91 I CA -2.560 58.726 61.300 -0.024 0.000 1.077 91 I CB 0.675 38.650 38.000 -0.042 0.000 1.262 91 I HN -0.025 nan 8.210 nan 0.000 0.461 92 P HA -0.156 nan 4.420 nan 0.000 0.219 92 P C -1.424 175.775 177.300 -0.170 0.000 1.161 92 P CA 2.229 65.270 63.100 -0.098 0.000 0.909 92 P CB -1.391 30.260 31.700 -0.082 0.000 0.793 93 P HA -0.047 nan 4.420 nan 0.000 0.242 93 P C 0.820 177.803 177.300 -0.528 0.000 1.197 93 P CA 1.457 64.256 63.100 -0.501 0.000 0.765 93 P CB -0.713 30.445 31.700 -0.905 0.000 0.936 94 T N -4.571 109.785 114.554 -0.330 0.000 3.060 94 T HA 0.152 4.502 4.350 0.000 0.000 0.249 94 T C 1.513 176.249 174.700 0.060 0.000 1.079 94 T CA 0.110 62.160 62.100 -0.084 0.000 1.013 94 T CB -0.373 68.520 68.868 0.042 0.000 0.975 94 T HN 0.084 nan 8.240 nan 0.000 0.518 95 E N 1.191 121.396 120.200 0.009 0.000 2.274 95 E HA -0.084 4.266 4.350 0.000 0.000 0.194 95 E C 1.438 178.066 176.600 0.047 0.000 0.996 95 E CA 0.805 57.228 56.400 0.039 0.000 0.840 95 E CB -0.003 29.704 29.700 0.012 0.000 0.772 95 E HN 0.461 nan 8.360 nan 0.000 0.491 96 D N 0.081 120.503 120.400 0.037 0.000 2.117 96 D HA -0.103 4.537 4.640 0.000 0.000 0.198 96 D C 1.878 178.222 176.300 0.073 0.000 0.982 96 D CA 1.222 55.251 54.000 0.047 0.000 0.828 96 D CB -0.298 40.527 40.800 0.042 0.000 0.967 96 D HN 0.066 nan 8.370 nan 0.000 0.464 97 T N 0.940 115.556 114.554 0.103 0.000 2.746 97 T HA -0.047 4.303 4.350 0.000 0.000 0.267 97 T C 2.163 176.950 174.700 0.145 0.000 1.039 97 T CA 0.523 62.705 62.100 0.136 0.000 1.142 97 T CB -0.183 68.796 68.868 0.186 0.000 0.866 97 T HN 0.126 nan 8.240 nan 0.000 0.444 98 L N 0.291 121.604 121.223 0.151 0.000 2.217 98 L HA 0.004 4.344 4.340 0.000 0.000 0.211 98 L C 2.512 179.422 176.870 0.067 0.000 1.107 98 L CA 1.088 55.997 54.840 0.115 0.000 0.783 98 L CB -0.376 41.748 42.059 0.108 0.000 0.919 98 L HN 0.198 nan 8.230 nan 0.000 0.442 99 K N 0.218 120.654 120.400 0.060 0.000 2.288 99 K HA -0.114 4.206 4.320 0.000 0.000 0.201 99 K C 1.644 178.269 176.600 0.041 0.000 1.048 99 K CA 0.924 57.236 56.287 0.042 0.000 0.956 99 K CB 0.105 32.626 32.500 0.036 0.000 0.746 99 K HN 0.275 nan 8.250 nan 0.000 0.461 100 K N 0.524 120.954 120.400 0.051 0.000 2.374 100 K HA 0.047 4.367 4.320 0.000 0.000 0.196 100 K C 0.295 176.923 176.600 0.046 0.000 1.023 100 K CA 0.052 56.367 56.287 0.046 0.000 1.103 100 K CB 0.823 33.353 32.500 0.051 0.000 0.848 100 K HN -0.009 nan 8.250 nan 0.000 0.528 101 V N -2.262 117.681 119.914 0.049 0.000 3.074 101 V HA 0.339 4.459 4.120 0.000 0.000 0.314 101 V C -0.301 175.812 176.094 0.032 0.000 1.117 101 V CA -0.912 61.414 62.300 0.044 0.000 1.014 101 V CB 2.114 33.971 31.823 0.057 0.000 1.057 101 V HN -0.168 nan 8.190 nan 0.000 0.438 102 Q N 0.601 120.419 119.800 0.029 0.000 2.214 102 Q HA 0.466 4.806 4.340 0.000 0.000 0.229 102 Q C -0.198 175.826 176.000 0.039 0.000 0.835 102 Q CA 0.249 56.068 55.803 0.028 0.000 0.953 102 Q CB 0.514 29.269 28.738 0.029 0.000 1.131 102 Q HN 0.825 nan 8.270 nan 0.000 0.501 103 N N -0.276 118.449 118.700 0.042 0.000 2.235 103 N HA 0.443 5.183 4.740 0.000 0.000 0.293 103 N C -1.476 174.058 175.510 0.041 0.000 1.083 103 N CA -0.367 52.732 53.050 0.083 0.000 0.801 103 N CB 2.944 41.477 38.487 0.076 0.000 1.559 103 N HN -0.227 nan 8.380 nan 0.000 0.472 104 V N 2.667 122.609 119.914 0.047 0.000 2.444 104 V HA 0.483 4.603 4.120 0.000 0.000 0.294 104 V C 0.094 176.222 176.094 0.056 0.000 1.022 104 V CA -0.669 61.601 62.300 -0.051 0.000 0.850 104 V CB 1.615 33.244 31.823 -0.325 0.000 0.992 104 V HN 0.526 nan 8.190 nan 0.000 0.426 105 I N 5.716 126.322 120.570 0.061 0.000 2.342 105 I HA 0.379 4.549 4.170 0.000 0.000 0.291 105 I C -0.643 175.530 176.117 0.095 0.000 1.010 105 I CA -0.402 60.945 61.300 0.078 0.000 1.308 105 I CB 1.405 39.426 38.000 0.035 0.000 1.400 105 I HN 0.348 nan 8.210 nan 0.000 0.488 106 L N 9.068 130.340 121.223 0.082 0.000 2.333 106 L HA 0.676 5.016 4.340 0.000 0.000 0.280 106 L C -0.416 176.502 176.870 0.080 0.000 1.004 106 L CA -0.494 54.404 54.840 0.095 0.000 0.820 106 L CB 1.701 43.797 42.059 0.061 0.000 1.247 106 L HN 0.418 nan 8.230 nan 0.000 0.416 107 V N 2.241 122.207 119.914 0.086 0.000 3.074 107 V HA 1.139 5.259 4.120 0.000 0.000 0.314 107 V C -0.075 176.049 176.094 0.049 0.000 1.117 107 V CA 0.186 62.519 62.300 0.055 0.000 1.014 107 V CB 1.258 33.098 31.823 0.028 0.000 1.057 107 V HN 1.298 nan 8.190 nan 0.000 0.438 108 G N 1.642 110.456 108.800 0.023 0.000 2.315 108 G HA2 0.285 4.246 3.960 0.000 0.000 0.296 108 G HA3 0.285 4.246 3.960 0.000 0.000 0.296 108 G C -1.225 173.662 174.900 -0.021 0.000 1.289 108 G CA -0.349 44.746 45.100 -0.007 0.000 0.996 108 G HN 2.056 nan 8.290 nan 0.000 0.487 109 I N -3.426 117.092 120.570 -0.086 0.000 2.846 109 I HA 0.838 5.008 4.170 0.000 0.000 0.307 109 I C -0.180 175.833 176.117 -0.173 0.000 1.053 109 I CA -0.863 60.365 61.300 -0.120 0.000 1.050 109 I CB 2.092 40.001 38.000 -0.152 0.000 1.239 109 I HN 0.683 nan 8.210 nan 0.000 0.439 110 E N 2.092 122.231 120.200 -0.102 0.000 2.613 110 E HA -0.251 4.099 4.350 0.000 0.000 0.161 110 E C 0.871 177.400 176.600 -0.117 0.000 1.664 110 E CA 0.728 57.071 56.400 -0.095 0.000 0.661 110 E CB -0.943 28.604 29.700 -0.256 0.000 1.098 110 E HN 0.942 nan 8.360 nan 0.000 0.364 111 A N 2.437 125.261 122.820 0.007 0.000 1.986 111 A HA -0.253 4.067 4.320 0.000 0.000 0.220 111 A C 1.738 179.292 177.584 -0.050 0.000 1.171 111 A CA 2.000 54.010 52.037 -0.044 0.000 0.640 111 A CB -0.617 18.270 19.000 -0.190 0.000 0.811 111 A HN 0.739 nan 8.150 nan 0.000 0.451 112 H N -2.247 116.733 119.070 -0.150 0.000 2.539 112 H HA 0.317 4.874 4.556 0.000 0.000 0.269 112 H C 1.106 176.358 175.328 -0.128 0.000 0.980 112 H CA 1.008 56.980 56.048 -0.126 0.000 1.152 112 H CB -0.608 29.099 29.762 -0.091 0.000 1.407 112 H HN 0.281 nan 8.280 nan 0.000 0.564 113 V N 0.021 119.595 119.914 -0.567 0.000 4.255 113 V HA -0.052 4.068 4.120 0.000 0.000 0.186 113 V C 2.490 178.417 176.094 -0.279 0.000 1.068 113 V CA 0.558 62.536 62.300 -0.537 0.000 1.418 113 V CB -0.517 30.816 31.823 -0.816 0.000 1.876 113 V HN 0.376 nan 8.190 nan 0.000 0.469 114 C N 0.577 119.734 119.300 -0.239 0.000 2.440 114 C HA -0.052 4.408 4.460 0.000 0.000 0.278 114 C C 2.771 177.746 174.990 -0.024 0.000 1.295 114 C CA 0.791 59.782 59.018 -0.046 0.000 1.738 114 C CB -0.699 27.037 27.740 -0.006 0.000 1.987 114 C HN 0.497 nan 8.230 nan 0.000 0.492 115 V N 0.722 120.598 119.914 -0.065 0.000 2.358 115 V HA -0.161 3.959 4.120 0.000 0.000 0.246 115 V C 2.340 178.386 176.094 -0.080 0.000 1.047 115 V CA 1.770 64.050 62.300 -0.033 0.000 1.035 115 V CB -0.721 31.096 31.823 -0.009 0.000 0.658 115 V HN 0.483 nan 8.190 nan 0.000 0.452 116 L N -0.019 121.115 121.223 -0.148 0.000 2.027 116 L HA -0.127 4.213 4.340 0.000 0.000 0.206 116 L C 2.502 179.146 176.870 -0.377 0.000 1.074 116 L CA 1.902 56.561 54.840 -0.301 0.000 0.745 116 L CB -0.786 41.093 42.059 -0.301 0.000 0.898 116 L HN 0.229 nan 8.230 nan 0.000 0.433 117 Q N -0.740 118.968 119.800 -0.153 0.000 2.124 117 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 117 Q C 2.165 178.198 176.000 0.055 0.000 0.977 117 Q CA 2.041 57.854 55.803 0.016 0.000 0.850 117 Q CB -0.849 27.967 28.738 0.130 0.000 0.901 117 Q HN 0.545 nan 8.270 nan 0.000 0.429 118 T N 0.900 115.475 114.554 0.034 0.000 2.652 118 T HA -0.132 4.218 4.350 0.000 0.000 0.267 118 T C 1.918 176.626 174.700 0.013 0.000 1.039 118 T CA 1.935 64.067 62.100 0.054 0.000 1.153 118 T CB -0.428 68.488 68.868 0.079 0.000 0.863 118 T HN 0.338 nan 8.240 nan 0.000 0.428 119 T N 1.226 115.753 114.554 -0.044 0.000 2.665 119 T HA -0.140 4.210 4.350 0.000 0.000 0.268 119 T C 1.712 176.446 174.700 0.058 0.000 1.035 119 T CA 1.313 63.383 62.100 -0.050 0.000 1.151 119 T CB -0.523 68.276 68.868 -0.116 0.000 0.862 119 T HN 0.323 nan 8.240 nan 0.000 0.438 120 Y N 1.903 122.210 120.300 0.012 0.000 2.128 120 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 120 Y C 2.507 178.409 175.900 0.005 0.000 1.154 120 Y CA 0.387 58.494 58.100 0.012 0.000 1.149 120 Y CB -1.036 37.439 38.460 0.025 0.000 0.976 120 Y HN 0.215 nan 8.280 nan 0.000 0.505 121 D N -0.237 120.269 120.400 0.178 0.000 2.104 121 D HA -0.156 4.485 4.640 0.000 0.000 0.194 121 D C 2.433 178.763 176.300 0.050 0.000 0.994 121 D CA 1.138 55.196 54.000 0.096 0.000 0.830 121 D CB -0.552 40.299 40.800 0.086 0.000 0.959 121 D HN 0.259 nan 8.370 nan 0.000 0.452 122 L N 0.149 121.383 121.223 0.020 0.000 2.046 122 L HA -0.145 4.195 4.340 0.000 0.000 0.208 122 L C 2.568 179.432 176.870 -0.011 0.000 1.077 122 L CA 0.655 55.477 54.840 -0.031 0.000 0.747 122 L CB -0.365 41.630 42.059 -0.107 0.000 0.896 122 L HN 0.047 nan 8.230 nan 0.000 0.432 123 L N -0.553 120.681 121.223 0.019 0.000 2.046 123 L HA -0.210 4.130 4.340 0.000 0.000 0.208 123 L C 2.532 179.413 176.870 0.018 0.000 1.077 123 L CA 1.262 56.115 54.840 0.022 0.000 0.747 123 L CB -0.488 41.605 42.059 0.057 0.000 0.896 123 L HN 0.278 nan 8.230 nan 0.000 0.432 124 E N 0.078 120.295 120.200 0.027 0.000 2.118 124 E HA -0.222 4.129 4.350 0.000 0.000 0.195 124 E C 2.065 178.670 176.600 0.008 0.000 0.992 124 E CA 1.015 57.423 56.400 0.013 0.000 0.804 124 E CB -0.019 29.691 29.700 0.017 0.000 0.741 124 E HN 0.399 nan 8.360 nan 0.000 0.458 125 R N -0.545 119.960 120.500 0.009 0.000 2.323 125 R HA 0.047 4.387 4.340 0.000 0.000 0.198 125 R C 0.953 177.254 176.300 0.001 0.000 0.988 125 R CA 0.495 56.598 56.100 0.005 0.000 1.041 125 R CB 0.293 30.596 30.300 0.005 0.000 0.926 125 R HN 0.231 nan 8.270 nan 0.000 0.476 126 G N 0.904 109.704 108.800 -0.001 0.000 2.160 126 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 126 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 126 G C -0.120 174.777 174.900 -0.004 0.000 1.022 126 G CA -0.224 44.875 45.100 -0.002 0.000 0.741 126 G HN 0.171 nan 8.290 nan 0.000 0.508 127 L N -0.010 121.206 121.223 -0.013 0.000 2.343 127 L HA 0.426 4.766 4.340 0.000 0.000 0.275 127 L C 0.665 177.519 176.870 -0.027 0.000 1.056 127 L CA -0.926 53.902 54.840 -0.020 0.000 0.804 127 L CB 1.112 43.144 42.059 -0.045 0.000 1.203 127 L HN 0.227 nan 8.230 nan 0.000 0.440 128 N N 0.794 119.487 118.700 -0.012 0.000 2.514 128 N HA 0.370 5.110 4.740 0.000 0.000 0.277 128 N C -1.199 174.261 175.510 -0.082 0.000 1.126 128 N CA -0.511 52.506 53.050 -0.054 0.000 0.978 128 N CB 1.476 39.968 38.487 0.009 0.000 1.106 128 N HN 0.154 nan 8.380 nan 0.000 0.461 129 V N 2.260 122.052 119.914 -0.203 0.000 2.448 129 V HA 0.225 4.346 4.120 0.000 0.000 0.295 129 V C -0.846 175.061 176.094 -0.311 0.000 1.025 129 V CA -0.732 61.473 62.300 -0.158 0.000 0.859 129 V CB 0.972 32.734 31.823 -0.102 0.000 0.988 129 V HN 0.723 nan 8.190 nan 0.000 0.431 130 H N 2.585 121.629 119.070 -0.044 0.000 2.718 130 H HA 0.503 5.059 4.556 0.000 0.000 0.295 130 H C -0.413 174.891 175.328 -0.039 0.000 1.051 130 H CA -0.487 55.536 56.048 -0.041 0.000 1.260 130 H CB 1.452 31.192 29.762 -0.038 0.000 1.403 130 H HN 0.432 nan 8.280 nan 0.000 0.488 131 V N 4.564 124.487 119.914 0.014 0.000 2.408 131 V HA 0.058 4.178 4.120 0.000 0.000 0.267 131 V C 0.198 176.266 176.094 -0.044 0.000 1.047 131 V CA -0.622 61.680 62.300 0.003 0.000 0.937 131 V CB 1.074 32.903 31.823 0.010 0.000 0.999 131 V HN 0.520 nan 8.190 nan 0.000 0.472 132 V N 7.028 126.933 119.914 -0.015 0.000 2.313 132 V HA 0.029 4.149 4.120 0.000 0.000 0.252 132 V C 1.345 177.392 176.094 -0.078 0.000 1.112 132 V CA 0.307 62.578 62.300 -0.048 0.000 0.984 132 V CB 0.814 32.627 31.823 -0.016 0.000 1.157 132 V HN 0.880 nan 8.190 nan 0.000 0.493 133 V N 1.645 121.421 119.914 -0.230 0.000 2.469 133 V HA -0.169 3.951 4.120 0.000 0.000 0.251 133 V C 1.734 177.773 176.094 -0.091 0.000 1.064 133 V CA 2.043 64.110 62.300 -0.389 0.000 1.066 133 V CB -0.600 30.704 31.823 -0.866 0.000 0.667 133 V HN 0.856 nan 8.190 nan 0.000 0.461 134 D N 1.159 121.504 120.400 -0.091 0.000 2.349 134 D HA 0.234 4.874 4.640 0.000 0.000 0.224 134 D C 1.222 177.510 176.300 -0.020 0.000 1.029 134 D CA 0.963 54.931 54.000 -0.054 0.000 0.879 134 D CB 0.274 41.026 40.800 -0.080 0.000 0.906 134 D HN 0.662 nan 8.370 nan 0.000 0.528 135 A N -0.096 122.726 122.820 0.003 0.000 2.609 135 A HA 0.477 4.797 4.320 0.000 0.000 0.286 135 A C -0.218 177.390 177.584 0.041 0.000 1.138 135 A CA -0.359 51.679 52.037 0.002 0.000 0.960 135 A CB 0.805 19.797 19.000 -0.014 0.000 1.208 135 A HN 0.071 nan 8.150 nan 0.000 0.541 136 V N -0.154 119.831 119.914 0.117 0.000 2.686 136 V HA 0.755 4.875 4.120 0.000 0.000 0.306 136 V C -0.259 175.959 176.094 0.206 0.000 1.065 136 V CA -0.204 62.199 62.300 0.171 0.000 0.894 136 V CB 1.697 33.688 31.823 0.280 0.000 1.004 136 V HN 0.324 nan 8.190 nan 0.000 0.424 137 S N 2.753 118.524 115.700 0.119 0.000 2.688 137 S HA 0.888 5.358 4.470 0.000 0.000 0.275 137 S C -1.032 173.612 174.600 0.073 0.000 1.175 137 S CA -0.315 57.954 58.200 0.114 0.000 0.818 137 S CB 2.349 65.662 63.200 0.189 0.000 1.157 137 S HN 0.750 nan 8.310 nan 0.000 0.482 138 S N 0.191 115.934 115.700 0.071 0.000 2.651 138 S HA 0.473 4.943 4.470 0.000 0.000 0.279 138 S C 0.577 175.198 174.600 0.035 0.000 1.148 138 S CA -0.840 57.408 58.200 0.081 0.000 0.837 138 S CB 1.671 64.900 63.200 0.049 0.000 1.138 138 S HN 0.736 nan 8.310 nan 0.000 0.478 139 R N 0.970 121.500 120.500 0.052 0.000 2.105 139 R HA -0.021 4.320 4.340 0.000 0.000 0.239 139 R C 0.757 176.988 176.300 -0.116 0.000 1.135 139 R CA 1.418 57.512 56.100 -0.010 0.000 0.967 139 R CB -0.148 30.172 30.300 0.033 0.000 0.861 139 R HN 0.501 nan 8.270 nan 0.000 0.442 140 S N -0.945 114.675 115.700 -0.132 0.000 2.451 140 S HA 0.137 4.607 4.470 0.000 0.000 0.301 140 S C 0.264 174.785 174.600 -0.133 0.000 1.116 140 S CA -0.717 57.383 58.200 -0.166 0.000 1.093 140 S CB 1.119 64.237 63.200 -0.137 0.000 1.017 140 S HN 0.398 nan 8.310 nan 0.000 0.482 141 H N 2.635 121.707 119.070 0.004 0.000 2.352 141 H HA -0.079 4.478 4.556 0.000 0.000 0.299 141 H C 1.971 177.331 175.328 0.053 0.000 1.097 141 H CA 2.349 58.427 56.048 0.049 0.000 1.311 141 H CB -0.029 29.774 29.762 0.068 0.000 1.377 141 H HN 0.617 nan 8.280 nan 0.000 0.504 142 T N 0.343 114.990 114.554 0.155 0.000 2.708 142 T HA -0.158 4.192 4.350 0.000 0.000 0.266 142 T C 1.442 176.235 174.700 0.155 0.000 1.037 142 T CA 1.472 63.679 62.100 0.178 0.000 1.146 142 T CB -0.247 68.682 68.868 0.102 0.000 0.865 142 T HN 0.375 nan 8.240 nan 0.000 0.435 143 D N 0.721 121.074 120.400 -0.079 0.000 2.123 143 D HA -0.084 4.556 4.640 0.000 0.000 0.196 143 D C 2.258 178.435 176.300 -0.206 0.000 0.992 143 D CA 0.914 54.729 54.000 -0.308 0.000 0.833 143 D CB -0.281 39.949 40.800 -0.951 0.000 0.954 143 D HN 0.294 nan 8.370 nan 0.000 0.455 144 R N -0.083 120.313 120.500 -0.172 0.000 2.073 144 R HA -0.159 4.181 4.340 0.000 0.000 0.234 144 R C 2.388 178.438 176.300 -0.417 0.000 1.134 144 R CA 1.174 57.098 56.100 -0.294 0.000 0.952 144 R CB -0.307 29.905 30.300 -0.147 0.000 0.850 144 R HN 0.318 nan 8.270 nan 0.000 0.433 145 H N -0.494 118.470 119.070 -0.177 0.000 2.319 145 H HA -0.168 4.388 4.556 0.000 0.000 0.299 145 H C 1.492 176.673 175.328 -0.245 0.000 1.092 145 H CA 2.141 58.097 56.048 -0.154 0.000 1.302 145 H CB -0.117 29.582 29.762 -0.105 0.000 1.373 145 H HN 0.220 nan 8.280 nan 0.000 0.497 146 F N 0.157 120.131 119.950 0.040 0.000 2.664 146 F HA 0.142 4.669 4.527 0.000 0.000 0.296 146 F C 2.699 178.480 175.800 -0.032 0.000 1.125 146 F CA 0.546 58.565 58.000 0.031 0.000 1.444 146 F CB -0.159 38.884 39.000 0.072 0.000 1.114 146 F HN 0.201 nan 8.300 nan 0.000 0.576 147 A N 0.265 123.087 122.820 0.002 0.000 1.877 147 A HA -0.181 4.140 4.320 0.000 0.000 0.216 147 A C 1.938 179.510 177.584 -0.019 0.000 1.186 147 A CA 1.564 53.565 52.037 -0.061 0.000 0.620 147 A CB -1.112 17.778 19.000 -0.182 0.000 0.822 147 A HN 0.271 nan 8.150 nan 0.000 0.443 148 F N 0.487 120.409 119.950 -0.046 0.000 2.134 148 F HA -0.111 4.416 4.527 0.000 0.000 0.299 148 F C 2.288 178.029 175.800 -0.097 0.000 1.097 148 F CA 1.253 59.195 58.000 -0.097 0.000 1.264 148 F CB -0.652 38.252 39.000 -0.159 0.000 1.001 148 F HN 0.188 nan 8.300 nan 0.000 0.479 149 K N -0.013 120.422 120.400 0.057 0.000 2.057 149 K HA -0.199 4.121 4.320 0.000 0.000 0.207 149 K C 2.045 178.704 176.600 0.099 0.000 1.049 149 K CA 1.499 57.806 56.287 0.032 0.000 0.931 149 K CB -0.432 32.059 32.500 -0.015 0.000 0.714 149 K HN 0.367 nan 8.250 nan 0.000 0.440 150 Q N 0.275 120.155 119.800 0.133 0.000 2.084 150 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 150 Q C 2.171 178.258 176.000 0.145 0.000 0.978 150 Q CA 1.415 57.314 55.803 0.160 0.000 0.844 150 Q CB -0.023 28.814 28.738 0.165 0.000 0.898 150 Q HN 0.312 nan 8.270 nan 0.000 0.426 151 M N 0.039 119.688 119.600 0.080 0.000 2.117 151 M HA -0.193 4.287 4.480 0.000 0.000 0.262 151 M C 2.175 178.513 176.300 0.063 0.000 1.065 151 M CA 1.365 56.697 55.300 0.053 0.000 1.114 151 M CB -0.286 32.343 32.600 0.047 0.000 1.361 151 M HN 0.242 nan 8.290 nan 0.000 0.408 152 E N 0.599 120.832 120.200 0.055 0.000 2.051 152 E HA -0.250 4.100 4.350 0.000 0.000 0.192 152 E C 1.937 178.561 176.600 0.040 0.000 0.991 152 E CA 1.449 57.864 56.400 0.025 0.000 0.799 152 E CB -0.022 29.683 29.700 0.007 0.000 0.748 152 E HN 0.553 nan 8.360 nan 0.000 0.449 153 Q N -0.321 119.520 119.800 0.067 0.000 2.152 153 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 153 Q C 2.038 178.083 176.000 0.075 0.000 0.985 153 Q CA 1.529 57.374 55.803 0.072 0.000 0.863 153 Q CB -0.157 28.638 28.738 0.095 0.000 0.904 153 Q HN 0.327 nan 8.270 nan 0.000 0.422 154 A N -0.595 122.296 122.820 0.118 0.000 2.167 154 A HA 0.232 4.552 4.320 0.000 0.000 0.214 154 A C 1.544 179.170 177.584 0.071 0.000 1.151 154 A CA 1.070 53.185 52.037 0.129 0.000 0.735 154 A CB 0.017 19.202 19.000 0.309 0.000 0.802 154 A HN 0.498 nan 8.150 nan 0.000 0.467 155 G N -2.527 106.297 108.800 0.040 0.000 2.192 155 G HA2 0.196 4.156 3.960 0.000 0.000 0.193 155 G HA3 0.196 4.156 3.960 0.000 0.000 0.193 155 G C 0.380 175.257 174.900 -0.040 0.000 0.999 155 G CA 0.056 45.155 45.100 -0.002 0.000 0.659 155 G HN 1.425 nan 8.290 nan 0.000 0.503 156 A N 0.112 122.913 122.820 -0.031 0.000 2.445 156 A HA 0.672 4.992 4.320 0.000 0.000 0.242 156 A C 0.330 177.846 177.584 -0.113 0.000 1.075 156 A CA 0.175 52.160 52.037 -0.087 0.000 0.777 156 A CB 0.222 19.192 19.000 -0.050 0.000 1.013 156 A HN 0.773 nan 8.150 nan 0.000 0.493 157 I N 1.894 122.346 120.570 -0.196 0.000 2.352 157 I HA 0.164 4.334 4.170 0.000 0.000 0.290 157 I C -0.098 175.953 176.117 -0.110 0.000 1.036 157 I CA 0.426 61.633 61.300 -0.154 0.000 1.336 157 I CB 0.959 38.846 38.000 -0.189 0.000 1.407 157 I HN 0.433 nan 8.210 nan 0.000 0.497 158 L N 6.600 127.757 121.223 -0.111 0.000 2.282 158 L HA 0.377 4.717 4.340 0.000 0.000 0.287 158 L C 0.419 177.197 176.870 -0.154 0.000 1.075 158 L CA -0.005 54.732 54.840 -0.172 0.000 0.839 158 L CB 0.435 42.358 42.059 -0.227 0.000 1.219 158 L HN 0.649 nan 8.230 nan 0.000 0.434 159 T N 1.205 115.681 114.554 -0.130 0.000 2.883 159 T HA 0.707 5.057 4.350 0.000 0.000 0.284 159 T C -0.136 174.493 174.700 -0.117 0.000 1.041 159 T CA -0.272 61.776 62.100 -0.088 0.000 1.007 159 T CB 1.897 70.760 68.868 -0.009 0.000 1.220 159 T HN 0.641 nan 8.240 nan 0.000 0.552 160 T N -1.139 113.363 114.554 -0.087 0.000 2.926 160 T HA 0.469 4.819 4.350 0.000 0.000 0.289 160 T C 1.541 176.204 174.700 -0.062 0.000 1.054 160 T CA 0.046 62.093 62.100 -0.087 0.000 1.015 160 T CB 1.207 70.022 68.868 -0.088 0.000 1.167 160 T HN 0.630 nan 8.240 nan 0.000 0.526 161 S N 0.156 115.821 115.700 -0.058 0.000 2.359 161 S HA -0.210 4.260 4.470 0.000 0.000 0.224 161 S C 1.720 176.292 174.600 -0.046 0.000 1.035 161 S CA 1.414 59.585 58.200 -0.048 0.000 1.018 161 S CB -0.846 62.326 63.200 -0.047 0.000 0.876 161 S HN 0.843 nan 8.310 nan 0.000 0.448 162 E N 1.543 121.715 120.200 -0.045 0.000 2.107 162 E HA -0.018 4.333 4.350 0.000 0.000 0.191 162 E C 2.230 178.811 176.600 -0.033 0.000 0.982 162 E CA 0.757 57.133 56.400 -0.039 0.000 0.809 162 E CB -0.393 29.287 29.700 -0.034 0.000 0.756 162 E HN 0.646 nan 8.360 nan 0.000 0.459 163 A N 0.360 123.159 122.820 -0.036 0.000 1.902 163 A HA -0.180 4.140 4.320 0.000 0.000 0.217 163 A C 2.345 179.907 177.584 -0.037 0.000 1.181 163 A CA 2.065 54.083 52.037 -0.032 0.000 0.623 163 A CB -0.893 18.086 19.000 -0.035 0.000 0.818 163 A HN 0.297 nan 8.150 nan 0.000 0.443 164 T N 0.196 114.723 114.554 -0.045 0.000 2.737 164 T HA -0.060 4.290 4.350 0.000 0.000 0.265 164 T C 1.834 176.495 174.700 -0.064 0.000 1.038 164 T CA 1.468 63.532 62.100 -0.059 0.000 1.144 164 T CB -0.384 68.451 68.868 -0.054 0.000 0.866 164 T HN 0.403 nan 8.240 nan 0.000 0.434 165 I N 0.690 121.228 120.570 -0.054 0.000 2.179 165 I HA -0.124 4.046 4.170 0.000 0.000 0.242 165 I C 2.198 178.285 176.117 -0.050 0.000 1.088 165 I CA 1.289 62.555 61.300 -0.057 0.000 1.357 165 I CB -0.303 37.663 38.000 -0.057 0.000 1.051 165 I HN 0.180 nan 8.210 nan 0.000 0.409 166 L N -0.019 121.190 121.223 -0.023 0.000 2.240 166 L HA -0.028 4.312 4.340 0.000 0.000 0.211 166 L C 2.595 179.457 176.870 -0.013 0.000 1.106 166 L CA 1.062 55.912 54.840 0.016 0.000 0.793 166 L CB -0.898 41.190 42.059 0.049 0.000 0.927 166 L HN 0.289 nan 8.230 nan 0.000 0.446 167 G N 0.167 108.945 108.800 -0.036 0.000 2.422 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 167 G C 1.627 176.484 174.900 -0.071 0.000 1.140 167 G CA 0.385 45.456 45.100 -0.049 0.000 0.775 167 G HN 0.217 nan 8.290 nan 0.000 0.545 168 L N 0.654 121.821 121.223 -0.094 0.000 2.093 168 L HA -0.055 4.285 4.340 0.000 0.000 0.208 168 L C 2.944 179.702 176.870 -0.187 0.000 1.085 168 L CA 1.082 55.850 54.840 -0.120 0.000 0.755 168 L CB -0.226 41.761 42.059 -0.119 0.000 0.904 168 L HN 0.283 nan 8.230 nan 0.000 0.435 169 V N -4.062 115.710 119.914 -0.237 0.000 3.174 169 V HA 0.375 4.495 4.120 0.000 0.000 0.254 169 V C 1.737 177.755 176.094 -0.126 0.000 1.120 169 V CA 0.760 62.786 62.300 -0.457 0.000 1.114 169 V CB -0.141 31.435 31.823 -0.413 0.000 0.756 169 V HN 0.506 nan 8.190 nan 0.000 0.467 170 G N 0.144 108.912 108.800 -0.054 0.000 2.435 170 G HA2 -0.090 3.870 3.960 0.000 0.000 0.245 170 G HA3 -0.090 3.870 3.960 0.000 0.000 0.245 170 G C 0.774 175.659 174.900 -0.026 0.000 1.073 170 G CA 0.188 45.279 45.100 -0.015 0.000 0.638 170 G HN 1.822 nan 8.290 nan 0.000 0.521 171 G N -1.835 106.941 108.800 -0.040 0.000 2.608 171 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 171 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 171 G C 0.628 175.317 174.900 -0.351 0.000 1.425 171 G CA 0.780 45.795 45.100 -0.140 0.000 0.787 171 G HN 1.319 nan 8.290 nan 0.000 0.484 172 S N -1.101 114.240 115.700 -0.598 0.000 2.562 172 S HA 0.044 4.514 4.470 0.000 0.000 0.221 172 S C 0.785 175.047 174.600 -0.563 0.000 0.975 172 S CA 1.176 58.634 58.200 -1.237 0.000 0.918 172 S CB 0.243 62.846 63.200 -0.996 0.000 0.772 172 S HN 0.366 nan 8.310 nan 0.000 0.531 173 D N 0.917 121.172 120.400 -0.243 0.000 2.349 173 D HA 0.038 4.678 4.640 0.000 0.000 0.215 173 D C 0.468 176.773 176.300 0.007 0.000 1.016 173 D CA 0.236 54.185 54.000 -0.084 0.000 0.870 173 D CB -0.406 40.354 40.800 -0.068 0.000 0.917 173 D HN 0.516 nan 8.370 nan 0.000 0.524 174 H N 1.298 120.347 119.070 -0.035 0.000 3.034 174 H HA -0.028 4.528 4.556 0.000 0.000 0.324 174 H C -1.470 173.910 175.328 0.087 0.000 1.015 174 H CA -0.782 55.290 56.048 0.041 0.000 1.429 174 H CB 1.491 31.299 29.762 0.078 0.000 1.429 174 H HN -0.135 nan 8.280 nan 0.000 0.585 175 P HA -0.172 nan 4.420 nan 0.000 0.217 175 P C 0.600 177.965 177.300 0.108 0.000 1.148 175 P CA 1.634 64.696 63.100 -0.062 0.000 0.834 175 P CB 0.346 31.940 31.700 -0.177 0.000 0.783 176 K N -2.271 118.317 120.400 0.313 0.000 2.498 176 K HA 0.173 4.494 4.320 0.000 0.000 0.207 176 K C 1.140 177.885 176.600 0.241 0.000 1.033 176 K CA -0.351 56.092 56.287 0.259 0.000 1.138 176 K CB -0.583 32.057 32.500 0.232 0.000 0.860 176 K HN 0.170 nan 8.250 nan 0.000 0.490 177 F N 2.676 122.718 119.950 0.154 0.000 2.102 177 F HA -0.163 4.364 4.527 0.000 0.000 0.298 177 F C 1.721 177.540 175.800 0.032 0.000 1.105 177 F CA 1.611 59.652 58.000 0.070 0.000 1.239 177 F CB 0.324 39.368 39.000 0.074 0.000 0.991 177 F HN -0.141 nan 8.300 nan 0.000 0.474 178 K N 0.618 120.994 120.400 -0.040 0.000 2.097 178 K HA -0.167 4.153 4.320 0.000 0.000 0.206 178 K C 1.999 178.499 176.600 -0.166 0.000 1.049 178 K CA 1.618 57.818 56.287 -0.146 0.000 0.933 178 K CB -0.603 31.904 32.500 0.011 0.000 0.717 178 K HN 0.452 nan 8.250 nan 0.000 0.442 179 E N 0.558 120.703 120.200 -0.092 0.000 2.072 179 E HA -0.133 4.217 4.350 0.000 0.000 0.191 179 E C 1.931 178.462 176.600 -0.115 0.000 0.985 179 E CA 1.386 57.741 56.400 -0.075 0.000 0.801 179 E CB 0.040 29.725 29.700 -0.025 0.000 0.750 179 E HN 0.203 nan 8.360 nan 0.000 0.452 180 V N -1.247 118.576 119.914 -0.150 0.000 2.871 180 V HA -0.125 3.995 4.120 0.000 0.000 0.256 180 V C 2.091 178.043 176.094 -0.237 0.000 1.082 180 V CA 1.326 63.530 62.300 -0.161 0.000 1.105 180 V CB -0.272 31.475 31.823 -0.127 0.000 0.713 180 V HN 0.158 nan 8.190 nan 0.000 0.473 181 Q N 0.669 120.231 119.800 -0.397 0.000 2.167 181 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 181 Q C 2.258 178.123 176.000 -0.225 0.000 0.970 181 Q CA 1.647 57.196 55.803 -0.424 0.000 0.855 181 Q CB -0.058 28.269 28.738 -0.685 0.000 0.911 181 Q HN 0.695 nan 8.270 nan 0.000 0.438 182 K N 0.057 120.352 120.400 -0.176 0.000 2.147 182 K HA -0.118 4.202 4.320 0.000 0.000 0.205 182 K C 1.975 178.522 176.600 -0.087 0.000 1.049 182 K CA 0.966 57.188 56.287 -0.108 0.000 0.936 182 K CB -0.017 32.433 32.500 -0.084 0.000 0.722 182 K HN 0.283 nan 8.250 nan 0.000 0.446 183 L N 0.620 121.787 121.223 -0.094 0.000 2.313 183 L HA -0.026 4.314 4.340 0.000 0.000 0.214 183 L C 1.925 178.754 176.870 -0.069 0.000 1.119 183 L CA 0.703 55.500 54.840 -0.072 0.000 0.809 183 L CB -0.303 41.714 42.059 -0.070 0.000 0.933 183 L HN 0.223 nan 8.230 nan 0.000 0.449 184 I N -4.556 115.964 120.570 -0.083 0.000 3.927 184 I HA 0.089 4.260 4.170 0.000 0.000 0.332 184 I C 1.727 177.808 176.117 -0.060 0.000 1.485 184 I CA -0.045 61.214 61.300 -0.068 0.000 1.131 184 I CB 0.149 38.107 38.000 -0.070 0.000 1.092 184 I HN 0.010 nan 8.210 nan 0.000 0.410 185 L N 1.548 122.735 121.223 -0.061 0.000 2.042 185 L HA -0.055 4.285 4.340 0.000 0.000 0.210 185 L C 1.345 178.196 176.870 -0.032 0.000 1.076 185 L CA 1.824 56.635 54.840 -0.048 0.000 0.749 185 L CB -0.025 42.006 42.059 -0.046 0.000 0.893 185 L HN 0.666 nan 8.230 nan 0.000 0.432 186 T N -3.421 111.115 114.554 -0.031 0.000 2.895 186 T HA 0.369 4.719 4.350 0.000 0.000 0.283 186 T C 0.178 174.862 174.700 -0.027 0.000 1.014 186 T CA -0.775 61.311 62.100 -0.024 0.000 1.037 186 T CB 1.609 70.465 68.868 -0.019 0.000 1.006 186 T HN 0.011 nan 8.240 nan 0.000 0.468 187 S N 1.589 117.275 115.700 -0.023 0.000 2.568 187 S HA 0.454 4.924 4.470 0.000 0.000 0.282 187 S C 0.909 175.491 174.600 -0.030 0.000 1.338 187 S CA -0.520 57.663 58.200 -0.027 0.000 1.045 187 S CB -0.006 63.179 63.200 -0.025 0.000 0.873 187 S HN 1.119 nan 8.310 nan 0.000 0.516 188 A N 4.342 127.140 122.820 -0.036 0.000 2.531 188 A HA 0.355 4.676 4.320 0.000 0.000 0.236 188 A C -1.838 175.722 177.584 -0.039 0.000 1.062 188 A CA -0.984 51.029 52.037 -0.040 0.000 0.760 188 A CB -0.612 18.359 19.000 -0.048 0.000 0.995 188 A HN 0.583 nan 8.150 nan 0.000 0.501 189 P HA 0.127 nan 4.420 nan 0.000 0.271 189 P C -0.533 176.733 177.300 -0.057 0.000 1.216 189 P CA -0.151 62.934 63.100 -0.025 0.000 0.776 189 P CB 0.439 32.138 31.700 -0.002 0.000 0.881 190 D N 1.541 121.904 120.400 -0.061 0.000 2.472 190 D HA 0.078 4.718 4.640 0.000 0.000 0.237 190 D C 0.482 176.614 176.300 -0.279 0.000 1.141 190 D CA 0.389 54.315 54.000 -0.123 0.000 0.875 190 D CB 0.335 41.090 40.800 -0.075 0.000 1.192 190 D HN 0.346 nan 8.370 nan 0.000 0.450 191 T N 0.668 114.943 114.554 -0.465 0.000 3.415 191 T HA 0.425 4.775 4.350 0.000 0.000 0.282 191 T C 1.064 175.168 174.700 -0.993 0.000 1.007 191 T CA -0.193 61.237 62.100 -1.116 0.000 0.958 191 T CB 0.016 68.529 68.868 -0.591 0.000 1.171 191 T HN 0.681 nan 8.240 nan 0.000 0.500 192 G N 1.427 109.917 108.800 -0.517 0.000 2.283 192 G HA2 -0.254 3.706 3.960 0.000 0.000 0.280 192 G HA3 -0.254 3.706 3.960 0.000 0.000 0.280 192 G C 0.571 175.430 174.900 -0.069 0.000 1.029 192 G CA 0.598 45.608 45.100 -0.149 0.000 0.840 192 G HN 0.631 nan 8.290 nan 0.000 0.505 193 L N -1.205 119.967 121.223 -0.085 0.000 2.446 193 L HA 0.191 4.532 4.340 0.000 0.000 0.219 193 L C 0.976 177.838 176.870 -0.014 0.000 1.116 193 L CA 0.326 55.153 54.840 -0.021 0.000 0.844 193 L CB 0.337 42.366 42.059 -0.049 0.000 0.970 193 L HN 0.182 nan 8.230 nan 0.000 0.457 194 V N 0.846 120.743 119.914 -0.028 0.000 2.347 194 V HA 0.300 4.420 4.120 0.000 0.000 0.280 194 V C -1.882 174.207 176.094 -0.009 0.000 1.021 194 V CA -1.592 60.695 62.300 -0.020 0.000 0.847 194 V CB 0.811 32.616 31.823 -0.030 0.000 0.990 194 V HN 0.071 nan 8.190 nan 0.000 0.444 195 P HA 0.218 nan 4.420 nan 0.000 0.269 195 P C -0.040 177.259 177.300 -0.003 0.000 1.209 195 P CA -0.409 62.692 63.100 0.001 0.000 0.776 195 P CB 0.459 32.163 31.700 0.007 0.000 0.876 196 L N 1.226 122.447 121.223 -0.003 0.000 2.543 196 L HA -0.034 4.306 4.340 0.000 0.000 0.285 196 L C 0.599 177.468 176.870 -0.001 0.000 1.236 196 L CA 0.577 55.416 54.840 -0.002 0.000 0.871 196 L CB 0.059 42.117 42.059 -0.001 0.000 1.121 196 L HN 0.460 nan 8.230 nan 0.000 0.501 197 S N 3.069 118.768 115.700 -0.002 0.000 2.513 197 S HA 0.182 4.652 4.470 0.000 0.000 0.276 197 S C -0.092 174.507 174.600 -0.000 0.000 1.254 197 S CA -0.675 57.524 58.200 -0.001 0.000 1.053 197 S CB 1.261 64.460 63.200 -0.002 0.000 0.958 197 S HN 0.412 nan 8.310 nan 0.000 0.491 198 K N 3.560 123.960 120.400 0.000 0.000 2.412 198 K HA 0.200 4.520 4.320 0.000 0.000 0.281 198 K C -0.163 176.437 176.600 0.000 0.000 1.027 198 K CA -0.266 56.021 56.287 0.001 0.000 0.989 198 K CB 0.231 32.732 32.500 0.001 0.000 0.935 198 K HN 0.533 nan 8.250 nan 0.000 0.475 199 L N 0.000 121.223 121.223 0.001 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.840 54.840 0.001 0.000 0.813 199 L CB 0.000 42.059 42.059 0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502