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 2r6d_1_E DATA FIRST_RESID 10 DATA SEQUENCE PPQSIEAEQA VLGAVFLDPA ALVPASEILI PEDFYRAAHQ KIFHAMLRVA DATA SEQUENCE DRGEPVDLVT VTAELAASEQ LEEIGGVSYL SELADAVPTA ANVEYYARIV DATA SEQUENCE EEKSVLRRLI RTATSIAQDG YTREDEIDVL LDEADRKIME XXXXXXXXXX DATA SEQUENCE KNIKDILVQT YDNIEXXXXX XXEITGIPTG FTELDRMTSG FQRSDLIIVA DATA SEQUENCE ARPSVGKTAF ALNIAQNVAT KTNENVAIFS LEMSAQQLVM RMLCAEGNIN DATA SEQUENCE AQNLRTGKLT PEDWGKLTMA MGSLSNAGIY IDDTPSIRVS DIRAKCRRLK DATA SEQUENCE QESGLGMIVI DYLQLIQGSG RXXXXXXXEV SEISRSLKAL ARELEVPVIA DATA SEQUENCE LSQLSRSVEX XXXXRPMMSD IRESGSIEQD ADIVAFLYXX XXXXXXXXXK DATA SEQUENCE NIIEIIIAKQ RNGPVGTVQL AFIKEYNKFV NL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.134 177.300 -0.277 0.000 1.155 10 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 10 P CB 0.000 31.588 31.700 -0.186 0.000 0.726 11 P HA -0.050 nan 4.420 nan 0.000 0.240 11 P C -0.398 176.776 177.300 -0.211 0.000 1.079 11 P CA 1.056 64.057 63.100 -0.164 0.000 0.839 11 P CB 0.254 31.879 31.700 -0.124 0.000 0.750 12 Q N 1.429 121.134 119.800 -0.160 0.000 2.438 12 Q HA 0.413 4.779 4.340 0.044 0.000 0.272 12 Q C -1.778 174.210 176.000 -0.020 0.000 0.994 12 Q CA -0.685 55.045 55.803 -0.122 0.000 0.887 12 Q CB 1.480 30.079 28.738 -0.232 0.000 1.432 12 Q HN 0.121 nan 8.270 nan 0.000 0.392 13 S N 5.567 121.281 115.700 0.023 0.000 2.158 13 S HA 0.282 4.778 4.470 0.044 0.000 0.160 13 S C 1.349 176.021 174.600 0.120 0.000 1.693 13 S CA -0.615 57.622 58.200 0.061 0.000 1.251 13 S CB 0.104 63.331 63.200 0.045 0.000 1.153 13 S HN 0.620 nan 8.310 nan 0.000 0.439 14 I N 2.356 123.021 120.570 0.159 0.000 2.143 14 I HA -0.234 3.963 4.170 0.044 0.000 0.245 14 I C 2.343 178.603 176.117 0.238 0.000 1.068 14 I CA 1.823 63.258 61.300 0.225 0.000 1.326 14 I CB -1.041 37.065 38.000 0.177 0.000 1.028 14 I HN 0.669 nan 8.210 nan 0.000 0.412 15 E N 0.734 121.031 120.200 0.161 0.000 2.085 15 E HA -0.193 4.184 4.350 0.044 0.000 0.194 15 E C 2.319 178.990 176.600 0.119 0.000 0.994 15 E CA 1.476 57.956 56.400 0.133 0.000 0.801 15 E CB -0.125 29.642 29.700 0.112 0.000 0.743 15 E HN 0.558 nan 8.360 nan 0.000 0.453 16 A N 1.306 124.203 122.820 0.128 0.000 1.929 16 A HA -0.188 4.159 4.320 0.044 0.000 0.216 16 A C 1.909 179.526 177.584 0.054 0.000 1.176 16 A CA 1.082 53.196 52.037 0.127 0.000 0.628 16 A CB -0.258 18.827 19.000 0.142 0.000 0.816 16 A HN 0.143 nan 8.150 nan 0.000 0.444 17 E N -0.167 120.104 120.200 0.119 0.000 2.017 17 E HA -0.249 4.128 4.350 0.044 0.000 0.193 17 E C 2.285 178.985 176.600 0.166 0.000 0.997 17 E CA 1.475 58.007 56.400 0.221 0.000 0.804 17 E CB -0.286 29.734 29.700 0.533 0.000 0.757 17 E HN 0.699 nan 8.360 nan 0.000 0.448 18 Q N 0.252 120.129 119.800 0.128 0.000 2.096 18 Q HA -0.237 4.129 4.340 0.044 0.000 0.208 18 Q C 2.284 178.242 176.000 -0.071 0.000 0.993 18 Q CA 1.543 57.338 55.803 -0.013 0.000 0.862 18 Q CB -0.324 28.448 28.738 0.056 0.000 0.915 18 Q HN 0.259 nan 8.270 nan 0.000 0.416 19 A N 0.286 123.031 122.820 -0.124 0.000 1.948 19 A HA -0.176 4.170 4.320 0.044 0.000 0.220 19 A C 2.321 179.708 177.584 -0.328 0.000 1.177 19 A CA 1.653 53.489 52.037 -0.334 0.000 0.636 19 A CB -0.699 17.877 19.000 -0.707 0.000 0.815 19 A HN 0.226 nan 8.150 nan 0.000 0.449 20 V N -0.082 119.722 119.914 -0.183 0.000 2.239 20 V HA -0.231 3.915 4.120 0.044 0.000 0.242 20 V C 2.552 178.650 176.094 0.008 0.000 1.038 20 V CA 1.846 64.124 62.300 -0.037 0.000 1.002 20 V CB -0.873 30.996 31.823 0.077 0.000 0.641 20 V HN 0.577 nan 8.190 nan 0.000 0.449 21 L N 0.427 121.660 121.223 0.018 0.000 1.978 21 L HA -0.199 4.167 4.340 0.044 0.000 0.218 21 L C 2.683 179.445 176.870 -0.180 0.000 1.075 21 L CA 2.176 56.955 54.840 -0.101 0.000 0.767 21 L CB -1.345 40.603 42.059 -0.185 0.000 0.890 21 L HN 0.513 nan 8.230 nan 0.000 0.434 22 G N -0.802 107.967 108.800 -0.051 0.000 2.440 22 G HA2 -0.284 3.702 3.960 0.044 0.000 0.218 22 G HA3 -0.284 3.702 3.960 0.044 0.000 0.218 22 G C 1.723 176.655 174.900 0.052 0.000 1.154 22 G CA 0.886 46.040 45.100 0.089 0.000 0.767 22 G HN 0.517 nan 8.290 nan 0.000 0.552 23 A N -0.059 122.745 122.820 -0.027 0.000 1.978 23 A HA 0.052 4.398 4.320 0.044 0.000 0.220 23 A C 2.595 180.182 177.584 0.005 0.000 1.170 23 A CA 1.862 53.891 52.037 -0.013 0.000 0.636 23 A CB -0.501 18.472 19.000 -0.045 0.000 0.810 23 A HN 0.282 nan 8.150 nan 0.000 0.448 24 V N -1.357 118.527 119.914 -0.051 0.000 2.307 24 V HA -0.191 3.956 4.120 0.044 0.000 0.245 24 V C 2.175 178.235 176.094 -0.056 0.000 1.045 24 V CA 1.760 64.008 62.300 -0.087 0.000 1.024 24 V CB -0.963 30.756 31.823 -0.173 0.000 0.651 24 V HN 0.554 nan 8.190 nan 0.000 0.449 25 F N -0.479 119.465 119.950 -0.010 0.000 2.271 25 F HA -0.188 4.365 4.527 0.044 0.000 0.302 25 F C 1.991 177.782 175.800 -0.014 0.000 1.063 25 F CA 1.323 59.312 58.000 -0.018 0.000 1.362 25 F CB -0.573 38.410 39.000 -0.028 0.000 1.060 25 F HN 0.099 nan 8.300 nan 0.000 0.521 26 L N -1.281 120.036 121.223 0.157 0.000 2.298 26 L HA -0.049 4.318 4.340 0.044 0.000 0.209 26 L C 1.977 178.885 176.870 0.063 0.000 1.084 26 L CA 0.795 55.693 54.840 0.097 0.000 0.816 26 L CB -0.087 42.016 42.059 0.073 0.000 0.967 26 L HN -0.094 nan 8.230 nan 0.000 0.460 27 D N -0.318 120.113 120.400 0.052 0.000 2.320 27 D HA -0.009 4.658 4.640 0.044 0.000 0.228 27 D C -0.947 175.373 176.300 0.033 0.000 0.978 27 D CA 0.604 54.627 54.000 0.039 0.000 0.905 27 D CB -0.470 40.351 40.800 0.035 0.000 1.051 27 D HN 0.179 nan 8.370 nan 0.000 0.471 28 P HA 0.393 nan 4.420 nan 0.000 0.263 28 P C 0.033 177.339 177.300 0.010 0.000 1.448 28 P CA 0.135 63.248 63.100 0.021 0.000 0.983 28 P CB 0.548 32.260 31.700 0.019 0.000 1.481 29 A N 0.517 123.346 122.820 0.016 0.000 2.277 29 A HA 0.174 4.521 4.320 0.044 0.000 0.208 29 A C 1.999 179.597 177.584 0.025 0.000 1.202 29 A CA 1.148 53.194 52.037 0.016 0.000 0.762 29 A CB -0.786 18.224 19.000 0.018 0.000 0.770 29 A HN 0.287 nan 8.150 nan 0.000 0.487 30 A N -0.573 122.265 122.820 0.029 0.000 1.970 30 A HA 0.074 4.421 4.320 0.044 0.000 0.216 30 A C 1.898 179.516 177.584 0.056 0.000 1.170 30 A CA 1.204 53.271 52.037 0.049 0.000 0.645 30 A CB -0.420 18.612 19.000 0.052 0.000 0.816 30 A HN 0.631 nan 8.150 nan 0.000 0.447 31 L N 0.133 121.371 121.223 0.026 0.000 2.189 31 L HA -0.159 4.207 4.340 0.044 0.000 0.214 31 L C 2.268 179.162 176.870 0.040 0.000 1.097 31 L CA 1.546 56.397 54.840 0.019 0.000 0.764 31 L CB -0.375 41.639 42.059 -0.076 0.000 0.900 31 L HN 0.192 nan 8.230 nan 0.000 0.436 32 V N 0.401 120.332 119.914 0.029 0.000 2.214 32 V HA -0.211 3.935 4.120 0.044 0.000 0.245 32 V C -0.208 175.922 176.094 0.060 0.000 1.047 32 V CA 2.314 64.634 62.300 0.033 0.000 0.998 32 V CB -1.950 29.887 31.823 0.024 0.000 0.633 32 V HN 0.373 nan 8.190 nan 0.000 0.446 33 P HA -0.009 nan 4.420 nan 0.000 0.234 33 P C 1.157 178.520 177.300 0.105 0.000 1.167 33 P CA 1.333 64.479 63.100 0.078 0.000 0.763 33 P CB -0.102 31.645 31.700 0.078 0.000 0.835 34 A N 0.076 122.981 122.820 0.141 0.000 1.935 34 A HA -0.080 4.267 4.320 0.044 0.000 0.214 34 A C 2.332 180.092 177.584 0.294 0.000 1.178 34 A CA 1.649 53.817 52.037 0.219 0.000 0.640 34 A CB -1.227 17.960 19.000 0.312 0.000 0.825 34 A HN 0.309 nan 8.150 nan 0.000 0.447 35 S N 0.119 115.972 115.700 0.256 0.000 2.414 35 S HA -0.100 4.396 4.470 0.044 0.000 0.227 35 S C 1.420 176.107 174.600 0.144 0.000 1.022 35 S CA 1.120 59.469 58.200 0.249 0.000 0.958 35 S CB -0.480 62.793 63.200 0.121 0.000 0.797 35 S HN 0.617 nan 8.310 nan 0.000 0.493 36 E N 0.367 120.625 120.200 0.098 0.000 2.401 36 E HA 0.034 4.411 4.350 0.044 0.000 0.199 36 E C 1.310 177.938 176.600 0.047 0.000 1.023 36 E CA 1.039 57.475 56.400 0.061 0.000 0.859 36 E CB -0.146 29.583 29.700 0.049 0.000 0.780 36 E HN 0.648 nan 8.360 nan 0.000 0.523 37 I N -0.742 119.858 120.570 0.050 0.000 3.873 37 I HA 0.055 4.252 4.170 0.044 0.000 0.284 37 I C 0.412 176.518 176.117 -0.019 0.000 1.186 37 I CA 0.037 61.341 61.300 0.008 0.000 1.362 37 I CB 0.736 38.732 38.000 -0.007 0.000 1.432 37 I HN -0.107 nan 8.210 nan 0.000 0.454 38 L N 2.003 123.215 121.223 -0.018 0.000 2.334 38 L HA 0.591 4.957 4.340 0.044 0.000 0.270 38 L C -0.641 176.256 176.870 0.045 0.000 1.018 38 L CA -0.852 53.931 54.840 -0.096 0.000 0.811 38 L CB 1.989 43.843 42.059 -0.342 0.000 1.271 38 L HN 0.042 nan 8.230 nan 0.000 0.443 39 I N -2.248 118.351 120.570 0.048 0.000 2.828 39 I HA 0.476 4.672 4.170 0.044 0.000 0.302 39 I C -2.318 173.939 176.117 0.233 0.000 1.101 39 I CA -2.279 59.138 61.300 0.195 0.000 1.031 39 I CB 2.165 40.253 38.000 0.147 0.000 1.231 39 I HN 0.252 nan 8.210 nan 0.000 0.427 40 P HA -0.149 nan 4.420 nan 0.000 0.220 40 P C 0.724 178.244 177.300 0.367 0.000 1.144 40 P CA 1.396 64.772 63.100 0.461 0.000 0.800 40 P CB 0.138 32.123 31.700 0.474 0.000 0.772 41 E N -1.046 119.303 120.200 0.247 0.000 2.358 41 E HA -0.106 4.270 4.350 0.044 0.000 0.195 41 E C 1.386 178.071 176.600 0.142 0.000 1.010 41 E CA 0.677 57.183 56.400 0.176 0.000 0.856 41 E CB -0.784 28.990 29.700 0.124 0.000 0.795 41 E HN 0.286 nan 8.360 nan 0.000 0.504 42 D N -0.304 120.157 120.400 0.100 0.000 2.312 42 D HA -0.072 4.594 4.640 0.044 0.000 0.211 42 D C -0.184 176.060 176.300 -0.094 0.000 0.964 42 D CA 0.529 54.501 54.000 -0.047 0.000 0.877 42 D CB -0.039 40.651 40.800 -0.182 0.000 0.924 42 D HN 0.150 nan 8.370 nan 0.000 0.515 43 F N 0.213 120.173 119.950 0.016 0.000 2.412 43 F HA 0.058 4.612 4.527 0.044 0.000 0.348 43 F C 1.345 177.219 175.800 0.124 0.000 1.102 43 F CA -0.782 57.261 58.000 0.073 0.000 1.196 43 F CB 0.761 39.818 39.000 0.094 0.000 1.144 43 F HN -0.183 nan 8.300 nan 0.000 0.541 44 Y N 2.821 123.205 120.300 0.139 0.000 2.269 44 Y HA 0.166 4.742 4.550 0.043 0.000 0.294 44 Y C 1.149 177.057 175.900 0.014 0.000 1.120 44 Y CA 0.789 58.917 58.100 0.048 0.000 1.159 44 Y CB 0.012 38.474 38.460 0.004 0.000 1.024 44 Y HN 0.325 nan 8.280 nan 0.000 0.532 45 R N 0.865 121.237 120.500 -0.213 0.000 2.351 45 R HA 0.215 4.582 4.340 0.044 0.000 0.318 45 R C 1.412 177.593 176.300 -0.199 0.000 1.055 45 R CA 0.370 56.227 56.100 -0.405 0.000 0.968 45 R CB 0.789 30.709 30.300 -0.633 0.000 0.974 45 R HN 0.446 nan 8.270 nan 0.000 0.439 46 A N 3.870 126.564 122.820 -0.210 0.000 2.042 46 A HA -0.293 4.054 4.320 0.044 0.000 0.222 46 A C 2.043 179.583 177.584 -0.072 0.000 1.167 46 A CA 2.211 54.181 52.037 -0.111 0.000 0.649 46 A CB -0.349 18.578 19.000 -0.123 0.000 0.809 46 A HN 0.854 nan 8.150 nan 0.000 0.457 47 A N -1.095 121.666 122.820 -0.099 0.000 1.872 47 A HA -0.115 4.232 4.320 0.044 0.000 0.214 47 A C 1.939 179.569 177.584 0.077 0.000 1.187 47 A CA 1.393 53.402 52.037 -0.048 0.000 0.614 47 A CB -0.969 17.948 19.000 -0.138 0.000 0.826 47 A HN 0.747 nan 8.150 nan 0.000 0.442 48 H N -1.026 118.007 119.070 -0.062 0.000 2.290 48 H HA -0.220 4.363 4.556 0.045 0.000 0.298 48 H C 2.392 177.546 175.328 -0.290 0.000 1.087 48 H CA 1.499 57.467 56.048 -0.133 0.000 1.291 48 H CB -0.066 29.699 29.762 0.005 0.000 1.369 48 H HN 0.676 nan 8.280 nan 0.000 0.492 49 Q N 1.329 121.137 119.800 0.014 0.000 1.954 49 Q HA -0.295 4.072 4.340 0.044 0.000 0.215 49 Q C 2.170 178.193 176.000 0.038 0.000 1.026 49 Q CA 2.431 58.259 55.803 0.042 0.000 0.881 49 Q CB 0.005 28.798 28.738 0.092 0.000 0.977 49 Q HN 0.152 nan 8.270 nan 0.000 0.416 50 K N -0.076 120.337 120.400 0.021 0.000 2.144 50 K HA -0.189 4.158 4.320 0.044 0.000 0.209 50 K C 1.823 178.446 176.600 0.038 0.000 1.047 50 K CA 1.894 58.191 56.287 0.016 0.000 0.927 50 K CB -0.269 32.223 32.500 -0.013 0.000 0.716 50 K HN 0.380 nan 8.250 nan 0.000 0.454 51 I N -1.301 119.272 120.570 0.005 0.000 2.235 51 I HA -0.190 4.007 4.170 0.044 0.000 0.241 51 I C 1.905 177.985 176.117 -0.061 0.000 1.085 51 I CA 0.796 62.086 61.300 -0.017 0.000 1.378 51 I CB -0.205 37.783 38.000 -0.020 0.000 1.076 51 I HN 0.031 nan 8.210 nan 0.000 0.415 52 F N 0.952 120.731 119.950 -0.285 0.000 2.307 52 F HA -0.257 4.297 4.527 0.044 0.000 0.301 52 F C 2.554 178.283 175.800 -0.119 0.000 1.076 52 F CA 1.598 59.425 58.000 -0.287 0.000 1.383 52 F CB -0.352 38.334 39.000 -0.525 0.000 1.055 52 F HN 0.148 nan 8.300 nan 0.000 0.526 53 H N -0.267 118.781 119.070 -0.036 0.000 2.268 53 H HA -0.059 4.523 4.556 0.044 0.000 0.304 53 H C 2.348 177.610 175.328 -0.111 0.000 1.064 53 H CA 1.520 57.543 56.048 -0.043 0.000 1.316 53 H CB -0.495 29.273 29.762 0.010 0.000 1.386 53 H HN 0.279 nan 8.280 nan 0.000 0.496 54 A N 1.152 124.020 122.820 0.081 0.000 1.948 54 A HA -0.238 4.108 4.320 0.044 0.000 0.220 54 A C 2.654 180.185 177.584 -0.087 0.000 1.177 54 A CA 2.011 54.059 52.037 0.017 0.000 0.636 54 A CB -0.898 18.117 19.000 0.025 0.000 0.815 54 A HN 0.543 nan 8.150 nan 0.000 0.449 55 M N -0.849 118.646 119.600 -0.176 0.000 2.108 55 M HA -0.127 4.379 4.480 0.044 0.000 0.261 55 M C 1.961 178.081 176.300 -0.300 0.000 1.066 55 M CA 1.656 56.797 55.300 -0.264 0.000 1.107 55 M CB -0.217 32.139 32.600 -0.408 0.000 1.356 55 M HN 0.450 nan 8.290 nan 0.000 0.406 56 L N -1.018 119.973 121.223 -0.386 0.000 2.109 56 L HA -0.160 4.206 4.340 0.044 0.000 0.207 56 L C 2.450 179.196 176.870 -0.205 0.000 1.086 56 L CA 1.022 55.660 54.840 -0.336 0.000 0.760 56 L CB -0.417 41.399 42.059 -0.406 0.000 0.910 56 L HN 0.287 nan 8.230 nan 0.000 0.437 57 R N -0.862 119.541 120.500 -0.162 0.000 2.328 57 R HA -0.080 4.287 4.340 0.044 0.000 0.207 57 R C 1.782 178.047 176.300 -0.059 0.000 1.056 57 R CA 0.482 56.535 56.100 -0.079 0.000 1.016 57 R CB 0.200 30.497 30.300 -0.006 0.000 0.872 57 R HN 0.179 nan 8.270 nan 0.000 0.471 58 V N -0.747 119.120 119.914 -0.078 0.000 2.795 58 V HA 0.059 4.205 4.120 0.044 0.000 0.243 58 V C 1.938 177.996 176.094 -0.060 0.000 1.069 58 V CA 1.299 63.565 62.300 -0.056 0.000 1.089 58 V CB 0.359 32.152 31.823 -0.050 0.000 0.756 58 V HN 0.370 nan 8.190 nan 0.000 0.471 59 A N -0.734 122.034 122.820 -0.088 0.000 2.178 59 A HA -0.212 4.134 4.320 0.044 0.000 0.218 59 A C 1.846 179.395 177.584 -0.058 0.000 1.157 59 A CA 1.499 53.490 52.037 -0.076 0.000 0.689 59 A CB -0.453 18.485 19.000 -0.103 0.000 0.787 59 A HN 0.538 nan 8.150 nan 0.000 0.465 60 D N -0.900 119.466 120.400 -0.057 0.000 2.317 60 D HA -0.035 4.631 4.640 0.044 0.000 0.211 60 D C 1.949 178.233 176.300 -0.027 0.000 0.966 60 D CA 0.665 54.640 54.000 -0.042 0.000 0.876 60 D CB 0.239 41.014 40.800 -0.042 0.000 0.927 60 D HN 0.406 nan 8.370 nan 0.000 0.519 61 R N 0.148 120.633 120.500 -0.025 0.000 2.009 61 R HA 0.347 4.714 4.340 0.044 0.000 0.213 61 R C 0.951 177.242 176.300 -0.014 0.000 1.297 61 R CA 0.826 56.916 56.100 -0.016 0.000 1.008 61 R CB -0.257 30.035 30.300 -0.013 0.000 0.852 61 R HN 0.065 nan 8.270 nan 0.000 0.475 62 G N -0.100 108.691 108.800 -0.014 0.000 2.697 62 G HA2 0.033 4.019 3.960 0.044 0.000 0.684 62 G HA3 0.033 4.019 3.960 0.044 0.000 0.684 62 G C -0.435 174.454 174.900 -0.019 0.000 1.274 62 G CA -0.080 45.011 45.100 -0.015 0.000 0.806 62 G HN 0.451 nan 8.290 nan 0.000 0.644 63 E N -0.287 119.904 120.200 -0.014 0.000 2.534 63 E HA 0.141 4.517 4.350 0.044 0.000 0.179 63 E C -1.197 175.401 176.600 -0.003 0.000 0.916 63 E CA 0.071 56.467 56.400 -0.008 0.000 1.354 63 E CB -0.024 29.672 29.700 -0.007 0.000 1.321 63 E HN 0.577 nan 8.360 nan 0.000 0.663 64 P HA 0.445 nan 4.420 nan 0.000 0.340 64 P C -0.538 176.760 177.300 -0.003 0.000 1.299 64 P CA -0.472 62.624 63.100 -0.005 0.000 0.813 64 P CB 0.671 32.370 31.700 -0.001 0.000 1.911 65 V N 1.111 121.024 119.914 -0.002 0.000 2.409 65 V HA 0.564 4.711 4.120 0.044 0.000 0.291 65 V C -0.641 175.483 176.094 0.051 0.000 1.020 65 V CA -0.399 61.903 62.300 0.003 0.000 0.848 65 V CB 0.577 32.374 31.823 -0.042 0.000 0.990 65 V HN 0.843 nan 8.190 nan 0.000 0.430 66 D N 2.928 123.388 120.400 0.099 0.000 2.677 66 D HA 0.330 4.997 4.640 0.044 0.000 0.298 66 D C 0.777 177.217 176.300 0.234 0.000 1.250 66 D CA -0.867 53.233 54.000 0.167 0.000 0.888 66 D CB 1.139 41.988 40.800 0.082 0.000 1.397 66 D HN 0.175 nan 8.370 nan 0.000 0.461 67 L N -0.106 121.196 121.223 0.131 0.000 2.010 67 L HA -0.241 4.125 4.340 0.044 0.000 0.219 67 L C 2.272 179.139 176.870 -0.007 0.000 1.077 67 L CA 1.775 56.548 54.840 -0.110 0.000 0.773 67 L CB -0.515 41.359 42.059 -0.309 0.000 0.892 67 L HN 0.356 nan 8.230 nan 0.000 0.436 68 V N -1.122 118.792 119.914 -0.000 0.000 2.214 68 V HA -0.367 3.780 4.120 0.044 0.000 0.245 68 V C 2.494 178.608 176.094 0.034 0.000 1.047 68 V CA 2.544 64.848 62.300 0.006 0.000 0.998 68 V CB -0.902 30.921 31.823 0.001 0.000 0.633 68 V HN 0.512 nan 8.190 nan 0.000 0.446 69 T N -0.452 114.127 114.554 0.042 0.000 2.760 69 T HA -0.193 4.183 4.350 0.044 0.000 0.269 69 T C 1.710 176.439 174.700 0.048 0.000 1.047 69 T CA 1.861 63.984 62.100 0.037 0.000 1.139 69 T CB -0.250 68.635 68.868 0.028 0.000 0.855 69 T HN 0.230 nan 8.240 nan 0.000 0.471 70 V N 1.565 121.535 119.914 0.093 0.000 2.379 70 V HA -0.116 4.030 4.120 0.044 0.000 0.245 70 V C 2.965 179.110 176.094 0.086 0.000 1.044 70 V CA 2.153 64.517 62.300 0.107 0.000 1.036 70 V CB -1.208 30.755 31.823 0.233 0.000 0.664 70 V HN 0.761 nan 8.190 nan 0.000 0.453 71 T N -0.621 113.980 114.554 0.078 0.000 2.746 71 T HA -0.178 4.199 4.350 0.044 0.000 0.267 71 T C 1.931 176.650 174.700 0.032 0.000 1.039 71 T CA 1.624 63.753 62.100 0.048 0.000 1.142 71 T CB -0.520 68.362 68.868 0.023 0.000 0.866 71 T HN 0.449 nan 8.240 nan 0.000 0.444 72 A N 1.699 124.534 122.820 0.026 0.000 1.898 72 A HA -0.037 4.309 4.320 0.044 0.000 0.216 72 A C 2.312 179.906 177.584 0.017 0.000 1.181 72 A CA 1.895 53.943 52.037 0.017 0.000 0.620 72 A CB -0.884 18.123 19.000 0.013 0.000 0.819 72 A HN 0.546 nan 8.150 nan 0.000 0.442 73 E N 0.118 120.330 120.200 0.020 0.000 2.153 73 E HA -0.109 4.267 4.350 0.044 0.000 0.194 73 E C 1.765 178.377 176.600 0.020 0.000 0.988 73 E CA 1.085 57.496 56.400 0.018 0.000 0.811 73 E CB -0.380 29.329 29.700 0.015 0.000 0.746 73 E HN 0.620 nan 8.360 nan 0.000 0.466 74 L N -0.498 120.740 121.223 0.025 0.000 2.072 74 L HA -0.036 4.331 4.340 0.044 0.000 0.205 74 L C 2.418 179.296 176.870 0.013 0.000 1.079 74 L CA 1.115 55.969 54.840 0.023 0.000 0.752 74 L CB -0.471 41.609 42.059 0.035 0.000 0.906 74 L HN 0.164 nan 8.230 nan 0.000 0.436 75 A N -0.127 122.701 122.820 0.013 0.000 2.067 75 A HA -0.058 4.288 4.320 0.044 0.000 0.219 75 A C 2.502 180.089 177.584 0.005 0.000 1.158 75 A CA 1.369 53.410 52.037 0.007 0.000 0.661 75 A CB -0.542 18.462 19.000 0.007 0.000 0.801 75 A HN 0.381 nan 8.150 nan 0.000 0.452 76 A N 0.504 123.328 122.820 0.007 0.000 1.858 76 A HA -0.075 4.271 4.320 0.044 0.000 0.216 76 A C 2.121 179.706 177.584 0.002 0.000 1.190 76 A CA 1.961 54.001 52.037 0.005 0.000 0.617 76 A CB -0.860 18.145 19.000 0.008 0.000 0.827 76 A HN 1.008 nan 8.150 nan 0.000 0.443 77 S N 0.491 116.192 115.700 0.001 0.000 2.677 77 S HA 0.256 4.752 4.470 0.044 0.000 0.246 77 S C 0.280 174.875 174.600 -0.009 0.000 1.005 77 S CA 0.438 58.635 58.200 -0.005 0.000 1.062 77 S CB -0.862 62.332 63.200 -0.009 0.000 0.778 77 S HN 0.756 nan 8.310 nan 0.000 0.461 78 E N 1.125 121.322 120.200 -0.005 0.000 2.202 78 E HA -0.339 4.038 4.350 0.044 0.000 0.214 78 E C -0.029 176.565 176.600 -0.010 0.000 1.303 78 E CA 1.101 57.497 56.400 -0.006 0.000 0.714 78 E CB -2.441 27.254 29.700 -0.008 0.000 1.130 78 E HN 0.999 nan 8.360 nan 0.000 0.356 79 Q N -0.543 119.252 119.800 -0.008 0.000 2.158 79 Q HA 0.404 4.771 4.340 0.044 0.000 0.306 79 Q C 1.074 177.072 176.000 -0.003 0.000 0.878 79 Q CA -0.450 55.346 55.803 -0.012 0.000 1.136 79 Q CB 0.455 29.182 28.738 -0.019 0.000 1.253 79 Q HN 0.467 nan 8.270 nan 0.000 0.441 80 L N 0.396 121.620 121.223 0.002 0.000 2.022 80 L HA 0.023 4.390 4.340 0.044 0.000 0.204 80 L C 2.201 179.074 176.870 0.005 0.000 1.076 80 L CA 1.273 56.120 54.840 0.012 0.000 0.749 80 L CB 0.131 42.198 42.059 0.013 0.000 0.903 80 L HN 0.447 nan 8.230 nan 0.000 0.439 81 E N -0.110 120.089 120.200 -0.002 0.000 2.516 81 E HA -0.244 4.132 4.350 0.044 0.000 0.199 81 E C 1.554 178.140 176.600 -0.023 0.000 1.069 81 E CA 0.409 56.804 56.400 -0.008 0.000 0.876 81 E CB 0.291 29.987 29.700 -0.007 0.000 0.843 81 E HN 0.508 nan 8.360 nan 0.000 0.530 82 E N -0.221 119.962 120.200 -0.027 0.000 2.299 82 E HA -0.025 4.351 4.350 0.044 0.000 0.193 82 E C 1.274 177.833 176.600 -0.067 0.000 0.998 82 E CA 0.065 56.439 56.400 -0.043 0.000 0.851 82 E CB 0.305 29.982 29.700 -0.038 0.000 0.795 82 E HN 0.231 nan 8.360 nan 0.000 0.492 83 I N -0.330 120.202 120.570 -0.065 0.000 5.825 83 I HA 0.114 4.310 4.170 0.044 0.000 0.130 83 I C 1.570 177.590 176.117 -0.160 0.000 1.093 83 I CA 0.138 61.365 61.300 -0.122 0.000 1.332 83 I CB -0.526 37.438 38.000 -0.060 0.000 1.366 83 I HN -0.004 nan 8.210 nan 0.000 0.614 84 G N -0.824 107.875 108.800 -0.167 0.000 2.641 84 G HA2 0.525 4.511 3.960 0.044 0.000 0.239 84 G HA3 0.525 4.511 3.960 0.044 0.000 0.239 84 G C -0.067 174.852 174.900 0.031 0.000 1.402 84 G CA -0.105 44.963 45.100 -0.053 0.000 1.046 84 G HN 0.678 nan 8.290 nan 0.000 0.565 85 G N -1.847 106.994 108.800 0.069 0.000 2.553 85 G HA2 0.383 4.369 3.960 0.044 0.000 0.278 85 G HA3 0.383 4.369 3.960 0.044 0.000 0.278 85 G C 1.404 176.351 174.900 0.078 0.000 1.349 85 G CA 0.576 45.710 45.100 0.055 0.000 1.037 85 G HN 1.170 nan 8.290 nan 0.000 0.508 86 V N -2.050 117.890 119.914 0.044 0.000 2.688 86 V HA -0.136 4.011 4.120 0.044 0.000 0.256 86 V C 2.459 178.564 176.094 0.019 0.000 1.084 86 V CA 2.291 64.607 62.300 0.025 0.000 1.103 86 V CB -0.862 30.957 31.823 -0.007 0.000 0.688 86 V HN 0.446 nan 8.190 nan 0.000 0.480 87 S N -0.660 115.063 115.700 0.038 0.000 2.442 87 S HA -0.125 4.371 4.470 0.044 0.000 0.236 87 S C 1.661 176.297 174.600 0.061 0.000 1.007 87 S CA 1.725 59.944 58.200 0.031 0.000 0.965 87 S CB -0.567 62.656 63.200 0.039 0.000 0.773 87 S HN 0.810 nan 8.310 nan 0.000 0.504 88 Y N 1.871 122.172 120.300 0.002 0.000 2.337 88 Y HA 0.106 4.682 4.550 0.044 0.000 0.293 88 Y C 1.746 177.663 175.900 0.027 0.000 1.123 88 Y CA 0.840 58.955 58.100 0.025 0.000 1.201 88 Y CB -0.196 38.291 38.460 0.045 0.000 1.011 88 Y HN 0.133 nan 8.280 nan 0.000 0.545 89 L N -1.351 119.920 121.223 0.080 0.000 2.027 89 L HA -0.220 4.147 4.340 0.044 0.000 0.206 89 L C 2.552 179.293 176.870 -0.216 0.000 1.074 89 L CA 1.501 56.330 54.840 -0.019 0.000 0.745 89 L CB -0.814 41.211 42.059 -0.057 0.000 0.898 89 L HN 0.046 nan 8.230 nan 0.000 0.433 90 S N -0.608 114.976 115.700 -0.193 0.000 2.370 90 S HA -0.209 4.287 4.470 0.044 0.000 0.226 90 S C 1.855 176.363 174.600 -0.155 0.000 1.033 90 S CA 1.217 59.304 58.200 -0.189 0.000 1.011 90 S CB -0.179 62.945 63.200 -0.127 0.000 0.852 90 S HN 0.380 nan 8.310 nan 0.000 0.457 91 E N 0.744 120.847 120.200 -0.160 0.000 2.033 91 E HA -0.185 4.192 4.350 0.044 0.000 0.199 91 E C 2.092 178.576 176.600 -0.194 0.000 1.011 91 E CA 1.294 57.582 56.400 -0.186 0.000 0.815 91 E CB -0.338 29.197 29.700 -0.277 0.000 0.755 91 E HN 0.408 nan 8.360 nan 0.000 0.451 92 L N 0.417 121.491 121.223 -0.250 0.000 1.990 92 L HA -0.290 4.076 4.340 0.044 0.000 0.213 92 L C 2.633 179.495 176.870 -0.014 0.000 1.072 92 L CA 1.414 56.173 54.840 -0.135 0.000 0.755 92 L CB -0.616 41.428 42.059 -0.024 0.000 0.889 92 L HN 0.184 nan 8.230 nan 0.000 0.432 93 A N -0.256 122.572 122.820 0.014 0.000 1.841 93 A HA -0.249 4.098 4.320 0.044 0.000 0.216 93 A C 1.891 179.465 177.584 -0.016 0.000 1.199 93 A CA 2.073 54.127 52.037 0.028 0.000 0.621 93 A CB -0.741 18.207 19.000 -0.088 0.000 0.835 93 A HN 0.449 nan 8.150 nan 0.000 0.445 94 D N -0.241 120.127 120.400 -0.053 0.000 2.378 94 D HA 0.144 4.810 4.640 0.044 0.000 0.227 94 D C 1.674 177.953 176.300 -0.034 0.000 1.012 94 D CA 0.881 54.855 54.000 -0.043 0.000 0.905 94 D CB 0.087 40.856 40.800 -0.052 0.000 0.895 94 D HN 0.481 nan 8.370 nan 0.000 0.532 95 A N 0.195 122.991 122.820 -0.040 0.000 2.044 95 A HA 0.113 4.459 4.320 0.044 0.000 0.213 95 A C 1.112 178.687 177.584 -0.016 0.000 1.169 95 A CA 0.189 52.207 52.037 -0.033 0.000 0.724 95 A CB 0.614 19.581 19.000 -0.055 0.000 0.840 95 A HN 0.028 nan 8.150 nan 0.000 0.463 96 V N 1.626 121.531 119.914 -0.015 0.000 2.435 96 V HA 0.280 4.427 4.120 0.044 0.000 0.290 96 V C -1.404 174.694 176.094 0.007 0.000 1.030 96 V CA -0.914 61.379 62.300 -0.011 0.000 0.881 96 V CB 1.611 33.407 31.823 -0.046 0.000 0.983 96 V HN 0.368 nan 8.190 nan 0.000 0.445 97 P HA 0.072 nan 4.420 nan 0.000 0.218 97 P C 0.591 177.913 177.300 0.036 0.000 1.147 97 P CA 0.489 63.605 63.100 0.026 0.000 0.863 97 P CB 0.387 32.104 31.700 0.029 0.000 0.812 98 T N -0.581 114.008 114.554 0.058 0.000 2.794 98 T HA 0.643 5.020 4.350 0.044 0.000 0.280 98 T C 0.019 174.780 174.700 0.102 0.000 0.987 98 T CA -0.336 61.809 62.100 0.075 0.000 0.993 98 T CB 0.555 69.473 68.868 0.083 0.000 0.939 98 T HN 0.022 nan 8.240 nan 0.000 0.449 99 A N 3.243 126.112 122.820 0.082 0.000 2.630 99 A HA 0.662 5.009 4.320 0.044 0.000 0.287 99 A C 1.617 179.254 177.584 0.088 0.000 1.040 99 A CA 0.393 52.483 52.037 0.089 0.000 0.971 99 A CB -0.194 18.838 19.000 0.053 0.000 1.241 99 A HN 0.922 nan 8.150 nan 0.000 0.558 100 A N 0.269 123.131 122.820 0.071 0.000 2.123 100 A HA 0.036 4.382 4.320 0.044 0.000 0.214 100 A C 1.672 179.285 177.584 0.048 0.000 1.152 100 A CA 1.075 53.140 52.037 0.047 0.000 0.728 100 A CB -0.273 18.738 19.000 0.018 0.000 0.814 100 A HN 0.496 nan 8.150 nan 0.000 0.464 101 N N 0.246 118.992 118.700 0.077 0.000 2.174 101 N HA -0.018 4.748 4.740 0.044 0.000 0.191 101 N C 1.570 177.245 175.510 0.275 0.000 1.059 101 N CA 1.850 54.937 53.050 0.060 0.000 0.889 101 N CB -0.795 37.636 38.487 -0.093 0.000 1.069 101 N HN 0.230 nan 8.380 nan 0.000 0.461 102 V N 0.796 121.029 119.914 0.530 0.000 0.739 102 V HA -0.346 3.801 4.120 0.044 0.000 0.060 102 V C 1.303 177.641 176.094 0.407 0.000 2.496 102 V CA 2.541 65.085 62.300 0.406 0.000 3.534 102 V CB -1.742 30.195 31.823 0.190 0.000 1.205 102 V HN 0.746 nan 8.190 nan 0.000 1.061 103 E N -1.310 119.114 120.200 0.373 0.000 2.368 103 E HA 0.437 4.813 4.350 0.044 0.000 0.188 103 E C 0.272 176.991 176.600 0.199 0.000 1.061 103 E CA 0.046 56.596 56.400 0.251 0.000 0.933 103 E CB 0.097 29.902 29.700 0.175 0.000 1.091 103 E HN 0.744 nan 8.360 nan 0.000 0.458 104 Y N -2.211 118.125 120.300 0.060 0.000 2.660 104 Y HA 0.127 4.704 4.550 0.045 0.000 0.289 104 Y C 0.049 175.973 175.900 0.040 0.000 1.673 104 Y CA -0.624 57.543 58.100 0.112 0.000 1.075 104 Y CB 0.175 38.642 38.460 0.011 0.000 3.452 104 Y HN -0.061 nan 8.280 nan 0.000 0.305 105 Y N -1.544 118.543 120.300 -0.356 0.000 2.762 105 Y HA -0.501 4.076 4.550 0.044 0.000 0.475 105 Y C 1.935 177.787 175.900 -0.082 0.000 1.163 105 Y CA 1.057 59.180 58.100 0.039 0.000 2.761 105 Y CB -1.787 36.826 38.460 0.254 0.000 1.095 105 Y HN 0.607 nan 8.280 nan 0.000 0.592 106 A N 0.358 123.246 122.820 0.113 0.000 1.828 106 A HA -0.227 4.119 4.320 0.044 0.000 0.215 106 A C 1.692 179.198 177.584 -0.131 0.000 1.203 106 A CA 2.263 54.271 52.037 -0.048 0.000 0.614 106 A CB -0.831 18.166 19.000 -0.005 0.000 0.844 106 A HN 0.576 nan 8.150 nan 0.000 0.445 107 R N -0.700 119.701 120.500 -0.164 0.000 2.261 107 R HA -0.088 4.279 4.340 0.044 0.000 0.236 107 R C 1.806 177.981 176.300 -0.207 0.000 1.141 107 R CA 1.249 57.229 56.100 -0.201 0.000 1.001 107 R CB -0.476 29.678 30.300 -0.243 0.000 0.866 107 R HN 0.652 nan 8.270 nan 0.000 0.468 108 I N -0.614 119.833 120.570 -0.205 0.000 2.277 108 I HA -0.208 3.989 4.170 0.044 0.000 0.243 108 I C 2.016 178.059 176.117 -0.123 0.000 1.094 108 I CA 0.839 62.054 61.300 -0.141 0.000 1.393 108 I CB -0.089 37.867 38.000 -0.073 0.000 1.078 108 I HN -0.052 nan 8.210 nan 0.000 0.417 109 V N 0.625 120.446 119.914 -0.154 0.000 2.407 109 V HA -0.272 3.874 4.120 0.044 0.000 0.248 109 V C 2.476 178.441 176.094 -0.216 0.000 1.055 109 V CA 1.867 64.032 62.300 -0.226 0.000 1.049 109 V CB -0.703 30.858 31.823 -0.437 0.000 0.662 109 V HN 0.475 nan 8.190 nan 0.000 0.455 110 E N 0.119 120.199 120.200 -0.201 0.000 2.150 110 E HA -0.213 4.163 4.350 0.044 0.000 0.193 110 E C 2.163 178.693 176.600 -0.117 0.000 0.985 110 E CA 1.091 57.398 56.400 -0.156 0.000 0.814 110 E CB 0.083 29.701 29.700 -0.137 0.000 0.752 110 E HN 0.717 nan 8.360 nan 0.000 0.466 111 E N 0.175 120.304 120.200 -0.117 0.000 2.031 111 E HA -0.156 4.221 4.350 0.044 0.000 0.193 111 E C 2.048 178.596 176.600 -0.088 0.000 0.994 111 E CA 0.974 57.317 56.400 -0.095 0.000 0.800 111 E CB 0.132 29.775 29.700 -0.095 0.000 0.752 111 E HN 0.061 nan 8.360 nan 0.000 0.447 112 K N 0.410 120.752 120.400 -0.096 0.000 2.288 112 K HA -0.037 4.309 4.320 0.044 0.000 0.201 112 K C 2.195 178.738 176.600 -0.096 0.000 1.048 112 K CA 0.505 56.736 56.287 -0.095 0.000 0.956 112 K CB -0.270 32.172 32.500 -0.096 0.000 0.746 112 K HN -0.020 nan 8.250 nan 0.000 0.461 113 S N 0.939 116.580 115.700 -0.099 0.000 2.355 113 S HA -0.093 4.404 4.470 0.044 0.000 0.222 113 S C 2.080 176.645 174.600 -0.058 0.000 1.031 113 S CA 1.039 59.191 58.200 -0.080 0.000 0.993 113 S CB -0.124 63.018 63.200 -0.097 0.000 0.859 113 S HN 0.053 nan 8.310 nan 0.000 0.453 114 V N 1.918 121.797 119.914 -0.059 0.000 2.427 114 V HA -0.049 4.097 4.120 0.044 0.000 0.248 114 V C 2.421 178.489 176.094 -0.044 0.000 1.051 114 V CA 1.489 63.763 62.300 -0.044 0.000 1.048 114 V CB -0.498 31.299 31.823 -0.043 0.000 0.666 114 V HN 0.499 nan 8.190 nan 0.000 0.456 115 L N -0.519 120.671 121.223 -0.054 0.000 2.013 115 L HA -0.258 4.109 4.340 0.044 0.000 0.212 115 L C 2.827 179.665 176.870 -0.053 0.000 1.073 115 L CA 1.999 56.807 54.840 -0.053 0.000 0.753 115 L CB -0.480 41.542 42.059 -0.062 0.000 0.890 115 L HN 0.310 nan 8.230 nan 0.000 0.432 116 R N -0.752 119.709 120.500 -0.065 0.000 2.083 116 R HA -0.193 4.173 4.340 0.044 0.000 0.237 116 R C 2.325 178.604 176.300 -0.036 0.000 1.137 116 R CA 1.339 57.401 56.100 -0.064 0.000 0.951 116 R CB -0.306 29.945 30.300 -0.081 0.000 0.851 116 R HN 0.325 nan 8.270 nan 0.000 0.434 117 R N 0.448 120.932 120.500 -0.027 0.000 2.152 117 R HA -0.120 4.246 4.340 0.044 0.000 0.232 117 R C 2.208 178.500 176.300 -0.014 0.000 1.117 117 R CA 0.781 56.873 56.100 -0.014 0.000 0.981 117 R CB -0.199 30.095 30.300 -0.009 0.000 0.870 117 R HN 0.127 nan 8.270 nan 0.000 0.451 118 L N 0.726 121.937 121.223 -0.020 0.000 2.005 118 L HA -0.126 4.241 4.340 0.044 0.000 0.207 118 L C 1.947 178.809 176.870 -0.014 0.000 1.072 118 L CA 1.592 56.421 54.840 -0.017 0.000 0.744 118 L CB -0.166 41.880 42.059 -0.022 0.000 0.895 118 L HN 0.095 nan 8.230 nan 0.000 0.433 119 I N -1.009 119.549 120.570 -0.020 0.000 2.127 119 I HA -0.329 3.867 4.170 0.044 0.000 0.241 119 I C 2.695 178.807 176.117 -0.009 0.000 1.075 119 I CA 1.217 62.507 61.300 -0.017 0.000 1.334 119 I CB -0.482 37.502 38.000 -0.028 0.000 1.040 119 I HN 0.246 nan 8.210 nan 0.000 0.405 120 R N 0.571 121.065 120.500 -0.009 0.000 2.122 120 R HA -0.232 4.135 4.340 0.044 0.000 0.236 120 R C 2.532 178.834 176.300 0.004 0.000 1.129 120 R CA 2.877 58.976 56.100 -0.001 0.000 0.925 120 R CB -0.923 29.378 30.300 0.002 0.000 0.850 120 R HN 0.548 nan 8.270 nan 0.000 0.431 121 T N -1.289 113.266 114.554 0.003 0.000 2.746 121 T HA -0.081 4.296 4.350 0.044 0.000 0.267 121 T C 2.060 176.764 174.700 0.007 0.000 1.039 121 T CA 1.224 63.328 62.100 0.005 0.000 1.142 121 T CB -0.362 68.507 68.868 0.003 0.000 0.866 121 T HN 0.329 nan 8.240 nan 0.000 0.444 122 A N 1.911 124.734 122.820 0.005 0.000 1.902 122 A HA -0.043 4.303 4.320 0.044 0.000 0.217 122 A C 2.642 180.236 177.584 0.017 0.000 1.181 122 A CA 2.073 54.115 52.037 0.008 0.000 0.623 122 A CB -1.482 17.520 19.000 0.003 0.000 0.818 122 A HN 0.566 nan 8.150 nan 0.000 0.443 123 T N -0.546 114.017 114.554 0.015 0.000 2.833 123 T HA -0.111 4.265 4.350 0.044 0.000 0.269 123 T C 2.169 176.887 174.700 0.030 0.000 1.054 123 T CA 1.537 63.649 62.100 0.021 0.000 1.135 123 T CB -0.271 68.603 68.868 0.011 0.000 0.869 123 T HN 0.486 nan 8.240 nan 0.000 0.466 124 S N 0.682 116.397 115.700 0.024 0.000 2.368 124 S HA 0.006 4.503 4.470 0.044 0.000 0.224 124 S C 2.026 176.648 174.600 0.037 0.000 1.029 124 S CA 0.582 58.799 58.200 0.028 0.000 0.988 124 S CB -0.445 62.767 63.200 0.020 0.000 0.838 124 S HN 0.473 nan 8.310 nan 0.000 0.462 125 I N 1.721 122.309 120.570 0.029 0.000 2.208 125 I HA -0.194 4.003 4.170 0.044 0.000 0.245 125 I C 2.821 178.966 176.117 0.046 0.000 1.097 125 I CA 1.179 62.495 61.300 0.027 0.000 1.363 125 I CB -0.672 37.336 38.000 0.014 0.000 1.051 125 I HN 0.368 nan 8.210 nan 0.000 0.413 126 A N 0.588 123.446 122.820 0.063 0.000 1.883 126 A HA -0.323 4.024 4.320 0.044 0.000 0.217 126 A C 2.260 179.969 177.584 0.209 0.000 1.186 126 A CA 2.278 54.385 52.037 0.118 0.000 0.624 126 A CB -0.781 18.279 19.000 0.100 0.000 0.822 126 A HN 0.478 nan 8.150 nan 0.000 0.444 127 Q N 0.401 120.285 119.800 0.140 0.000 2.096 127 Q HA -0.221 4.145 4.340 0.044 0.000 0.204 127 Q C 1.339 177.451 176.000 0.187 0.000 0.982 127 Q CA 2.525 58.413 55.803 0.142 0.000 0.850 127 Q CB -0.713 28.063 28.738 0.062 0.000 0.901 127 Q HN 0.672 nan 8.270 nan 0.000 0.422 128 D N -0.785 119.684 120.400 0.114 0.000 2.218 128 D HA -0.055 4.611 4.640 0.044 0.000 0.204 128 D C 1.533 177.869 176.300 0.059 0.000 0.976 128 D CA 1.255 55.301 54.000 0.077 0.000 0.853 128 D CB -0.410 40.412 40.800 0.037 0.000 0.939 128 D HN 0.547 nan 8.370 nan 0.000 0.481 129 G N -0.860 107.961 108.800 0.036 0.000 2.564 129 G HA2 -0.246 3.740 3.960 0.044 0.000 0.216 129 G HA3 -0.246 3.740 3.960 0.044 0.000 0.216 129 G C 0.607 175.269 174.900 -0.397 0.000 1.124 129 G CA 0.796 45.777 45.100 -0.198 0.000 0.764 129 G HN 0.351 nan 8.290 nan 0.000 0.550 130 Y N -0.631 119.668 120.300 -0.001 0.000 2.452 130 Y HA 0.111 4.660 4.550 -0.000 0.000 0.262 130 Y C 2.864 178.763 175.900 -0.001 0.000 1.089 130 Y CA 0.561 58.660 58.100 -0.001 0.000 1.262 130 Y CB -0.126 38.333 38.460 -0.001 0.000 1.236 130 Y HN 0.201 nan 8.280 nan 0.000 0.512 131 T N -0.803 113.835 114.554 0.140 0.000 2.770 131 T HA 0.054 4.431 4.350 0.044 0.000 0.258 131 T C 0.929 175.654 174.700 0.041 0.000 1.039 131 T CA 0.342 62.489 62.100 0.078 0.000 1.143 131 T CB -0.282 68.623 68.868 0.062 0.000 0.866 131 T HN -0.006 nan 8.240 nan 0.000 0.428 132 R N 1.352 121.866 120.500 0.024 0.000 2.357 132 R HA 0.574 4.940 4.340 0.044 0.000 0.296 132 R C 0.145 176.438 176.300 -0.012 0.000 1.052 132 R CA -0.096 56.007 56.100 0.005 0.000 0.988 132 R CB 0.764 31.063 30.300 -0.000 0.000 1.025 132 R HN 0.473 nan 8.270 nan 0.000 0.469 133 E N 0.815 121.009 120.200 -0.010 0.000 2.597 133 E HA -0.002 4.375 4.350 0.044 0.000 0.150 133 E C -0.859 175.733 176.600 -0.013 0.000 0.871 133 E CA 0.055 56.443 56.400 -0.019 0.000 1.364 133 E CB 0.378 30.066 29.700 -0.020 0.000 1.061 133 E HN 0.692 nan 8.360 nan 0.000 0.514 134 D N -0.326 120.069 120.400 -0.008 0.000 3.621 134 D HA -0.169 4.498 4.640 0.044 0.000 0.218 134 D C 1.026 177.322 176.300 -0.007 0.000 0.921 134 D CA 2.199 56.196 54.000 -0.005 0.000 2.207 134 D CB -0.587 40.212 40.800 -0.001 0.000 1.206 134 D HN 0.212 nan 8.370 nan 0.000 0.525 135 E N -0.652 119.541 120.200 -0.010 0.000 3.100 135 E HA 0.310 4.686 4.350 0.044 0.000 0.191 135 E C 1.218 177.810 176.600 -0.013 0.000 1.097 135 E CA 0.251 56.645 56.400 -0.010 0.000 1.339 135 E CB 1.551 31.247 29.700 -0.007 0.000 1.330 135 E HN 0.240 nan 8.360 nan 0.000 0.511 136 I N 0.975 121.534 120.570 -0.019 0.000 4.773 136 I HA -0.455 3.741 4.170 0.044 0.000 0.042 136 I C 1.145 177.252 176.117 -0.017 0.000 0.630 136 I CA 2.223 63.510 61.300 -0.022 0.000 0.606 136 I CB -2.039 35.947 38.000 -0.023 0.000 0.584 136 I HN 0.212 nan 8.210 nan 0.000 0.154 137 D N 1.376 121.767 120.400 -0.014 0.000 2.263 137 D HA 0.006 4.672 4.640 0.044 0.000 0.208 137 D C 2.165 178.460 176.300 -0.009 0.000 0.971 137 D CA 1.489 55.482 54.000 -0.011 0.000 0.867 137 D CB 0.027 40.822 40.800 -0.009 0.000 0.929 137 D HN 0.459 nan 8.370 nan 0.000 0.492 138 V N 0.672 120.581 119.914 -0.008 0.000 2.379 138 V HA -0.108 4.038 4.120 0.044 0.000 0.243 138 V C 2.639 178.729 176.094 -0.007 0.000 1.035 138 V CA 0.602 62.898 62.300 -0.006 0.000 1.035 138 V CB -0.368 31.453 31.823 -0.004 0.000 0.673 138 V HN 0.129 nan 8.190 nan 0.000 0.457 139 L N -0.487 120.730 121.223 -0.010 0.000 1.990 139 L HA -0.243 4.124 4.340 0.044 0.000 0.213 139 L C 2.328 179.191 176.870 -0.012 0.000 1.072 139 L CA 1.847 56.680 54.840 -0.012 0.000 0.755 139 L CB -0.277 41.771 42.059 -0.019 0.000 0.889 139 L HN 0.290 nan 8.230 nan 0.000 0.432 140 L N -0.923 120.292 121.223 -0.014 0.000 2.549 140 L HA -0.178 4.189 4.340 0.044 0.000 0.229 140 L C 1.602 178.467 176.870 -0.009 0.000 1.158 140 L CA 0.545 55.378 54.840 -0.013 0.000 0.842 140 L CB -0.250 41.800 42.059 -0.015 0.000 0.952 140 L HN 0.325 nan 8.230 nan 0.000 0.452 141 D N -0.485 119.911 120.400 -0.007 0.000 2.323 141 D HA -0.097 4.569 4.640 0.044 0.000 0.218 141 D C 1.517 177.815 176.300 -0.004 0.000 0.973 141 D CA 0.730 54.727 54.000 -0.005 0.000 0.890 141 D CB 0.342 41.139 40.800 -0.004 0.000 1.011 141 D HN 0.504 nan 8.370 nan 0.000 0.499 142 E N 0.204 120.403 120.200 -0.003 0.000 2.403 142 E HA 0.274 4.650 4.350 0.044 0.000 0.187 142 E C 1.237 177.837 176.600 -0.001 0.000 1.073 142 E CA 0.006 56.405 56.400 -0.001 0.000 0.888 142 E CB 0.495 30.196 29.700 0.001 0.000 1.035 142 E HN 0.030 nan 8.360 nan 0.000 0.471 143 A N 1.312 124.130 122.820 -0.003 0.000 1.924 143 A HA -0.044 4.303 4.320 0.044 0.000 0.211 143 A C 1.470 179.052 177.584 -0.003 0.000 1.198 143 A CA 0.993 53.028 52.037 -0.004 0.000 0.657 143 A CB -0.071 18.925 19.000 -0.007 0.000 0.852 143 A HN 0.158 nan 8.150 nan 0.000 0.454 144 D N -0.082 120.316 120.400 -0.004 0.000 2.081 144 D HA -0.180 4.486 4.640 0.044 0.000 0.194 144 D C 2.013 178.311 176.300 -0.002 0.000 0.986 144 D CA 1.489 55.487 54.000 -0.004 0.000 0.837 144 D CB -0.521 40.276 40.800 -0.004 0.000 0.985 144 D HN 0.391 nan 8.370 nan 0.000 0.448 145 R N 0.917 121.416 120.500 -0.002 0.000 2.159 145 R HA -0.262 4.104 4.340 0.044 0.000 0.252 145 R C 1.932 178.233 176.300 0.001 0.000 1.144 145 R CA 1.951 58.051 56.100 -0.000 0.000 0.961 145 R CB -0.044 30.257 30.300 0.001 0.000 0.877 145 R HN 0.165 nan 8.270 nan 0.000 0.444 146 K N -0.403 119.998 120.400 0.001 0.000 2.057 146 K HA -0.066 4.281 4.320 0.044 0.000 0.206 146 K C 1.973 178.572 176.600 -0.000 0.000 1.050 146 K CA 0.978 57.266 56.287 0.002 0.000 0.935 146 K CB -0.013 32.489 32.500 0.003 0.000 0.715 146 K HN 0.236 nan 8.250 nan 0.000 0.439 147 I N 1.153 121.723 120.570 -0.002 0.000 3.291 147 I HA -0.069 4.127 4.170 0.044 0.000 0.279 147 I C 1.232 177.346 176.117 -0.004 0.000 1.294 147 I CA 0.839 62.137 61.300 -0.003 0.000 1.428 147 I CB -0.349 37.649 38.000 -0.004 0.000 1.070 147 I HN 0.192 nan 8.210 nan 0.000 0.478 148 M N 0.723 120.321 119.600 -0.003 0.000 2.729 148 M HA 0.189 4.695 4.480 0.044 0.000 0.229 148 M C -0.068 176.230 176.300 -0.003 0.000 1.280 148 M CA 0.482 55.780 55.300 -0.003 0.000 1.012 148 M CB -0.641 31.958 32.600 -0.003 0.000 1.603 148 M HN 0.151 nan 8.290 nan 0.000 0.452 161 N N 3.819 122.524 118.700 0.008 0.000 2.514 161 N HA 0.139 4.905 4.740 0.044 0.000 0.277 161 N C 0.929 176.445 175.510 0.009 0.000 1.126 161 N CA -0.321 52.734 53.050 0.008 0.000 0.978 161 N CB 0.995 39.487 38.487 0.007 0.000 1.106 161 N HN 0.763 nan 8.380 nan 0.000 0.461 162 I N 3.059 123.634 120.570 0.008 0.000 2.756 162 I HA -0.244 3.953 4.170 0.044 0.000 0.262 162 I C 1.900 178.023 176.117 0.010 0.000 1.225 162 I CA 1.125 62.431 61.300 0.010 0.000 1.472 162 I CB 0.103 38.108 38.000 0.008 0.000 1.094 162 I HN 0.662 nan 8.210 nan 0.000 0.454 163 K N 0.215 120.620 120.400 0.008 0.000 2.063 163 K HA -0.212 4.134 4.320 0.044 0.000 0.208 163 K C 1.457 178.065 176.600 0.013 0.000 1.048 163 K CA 2.096 58.386 56.287 0.007 0.000 0.928 163 K CB -0.500 32.002 32.500 0.004 0.000 0.713 163 K HN 0.333 nan 8.250 nan 0.000 0.442 164 D N 0.806 121.216 120.400 0.016 0.000 2.162 164 D HA -0.026 4.640 4.640 0.044 0.000 0.203 164 D C 2.105 178.423 176.300 0.028 0.000 0.967 164 D CA 1.155 55.169 54.000 0.022 0.000 0.840 164 D CB -0.007 40.804 40.800 0.019 0.000 0.972 164 D HN 0.310 nan 8.370 nan 0.000 0.482 165 I N 0.783 121.367 120.570 0.025 0.000 2.546 165 I HA -0.176 4.020 4.170 0.044 0.000 0.255 165 I C 2.387 178.527 176.117 0.038 0.000 1.163 165 I CA 0.464 61.781 61.300 0.027 0.000 1.457 165 I CB -0.034 37.978 38.000 0.020 0.000 1.092 165 I HN -0.078 nan 8.210 nan 0.000 0.434 166 L N -0.143 121.103 121.223 0.038 0.000 2.044 166 L HA -0.129 4.237 4.340 0.044 0.000 0.205 166 L C 2.517 179.440 176.870 0.090 0.000 1.075 166 L CA 0.875 55.745 54.840 0.051 0.000 0.747 166 L CB -0.327 41.748 42.059 0.028 0.000 0.903 166 L HN 0.019 nan 8.230 nan 0.000 0.435 167 V N -0.578 119.384 119.914 0.081 0.000 2.568 167 V HA -0.311 3.836 4.120 0.044 0.000 0.253 167 V C 2.264 178.456 176.094 0.162 0.000 1.072 167 V CA 1.639 64.021 62.300 0.136 0.000 1.084 167 V CB -0.663 31.212 31.823 0.086 0.000 0.676 167 V HN 0.525 nan 8.190 nan 0.000 0.469 168 Q N -0.562 119.295 119.800 0.094 0.000 2.212 168 Q HA -0.091 4.276 4.340 0.044 0.000 0.199 168 Q C 2.359 178.390 176.000 0.051 0.000 0.950 168 Q CA 1.673 57.512 55.803 0.061 0.000 0.863 168 Q CB -0.207 28.554 28.738 0.038 0.000 0.944 168 Q HN 0.643 nan 8.270 nan 0.000 0.465 169 T N 0.371 114.967 114.554 0.071 0.000 2.701 169 T HA -0.192 4.184 4.350 0.044 0.000 0.263 169 T C 1.497 176.242 174.700 0.075 0.000 1.040 169 T CA 1.299 63.435 62.100 0.060 0.000 1.147 169 T CB -0.522 68.383 68.868 0.063 0.000 0.865 169 T HN 0.386 nan 8.240 nan 0.000 0.426 170 Y N 2.371 122.674 120.300 0.005 0.000 2.151 170 Y HA -0.229 4.347 4.550 0.044 0.000 0.284 170 Y C 2.136 178.039 175.900 0.005 0.000 1.166 170 Y CA 1.483 59.586 58.100 0.005 0.000 1.163 170 Y CB -0.588 37.875 38.460 0.004 0.000 0.974 170 Y HN 0.132 nan 8.280 nan 0.000 0.511 171 D N -0.004 120.262 120.400 -0.223 0.000 2.144 171 D HA -0.180 4.486 4.640 0.044 0.000 0.199 171 D C 1.310 177.483 176.300 -0.213 0.000 0.984 171 D CA 1.290 55.113 54.000 -0.295 0.000 0.834 171 D CB -0.162 40.590 40.800 -0.081 0.000 0.955 171 D HN 0.470 nan 8.370 nan 0.000 0.465 172 N N 0.420 119.050 118.700 -0.116 0.000 2.463 172 N HA -0.045 4.721 4.740 0.044 0.000 0.181 172 N C 1.784 177.246 175.510 -0.079 0.000 1.078 172 N CA -0.018 52.987 53.050 -0.075 0.000 0.902 172 N CB 0.223 38.691 38.487 -0.031 0.000 0.970 172 N HN 0.277 nan 8.380 nan 0.000 0.451 173 I N 1.570 122.076 120.570 -0.107 0.000 2.094 173 I HA -0.185 4.011 4.170 0.044 0.000 0.234 173 I C 0.906 176.979 176.117 -0.073 0.000 1.063 173 I CA 1.086 62.345 61.300 -0.068 0.000 1.328 173 I CB -1.129 36.856 38.000 -0.026 0.000 1.058 173 I HN 0.183 nan 8.210 nan 0.000 0.400 183 I N 3.412 123.968 120.570 -0.024 0.000 2.278 183 I HA 0.082 4.278 4.170 0.044 0.000 0.296 183 I C 1.266 177.370 176.117 -0.023 0.000 1.121 183 I CA -0.191 61.090 61.300 -0.031 0.000 1.267 183 I CB 0.950 38.926 38.000 -0.040 0.000 1.447 183 I HN 0.795 nan 8.210 nan 0.000 0.509 184 T N 3.794 118.337 114.554 -0.018 0.000 3.023 184 T HA 0.090 4.466 4.350 0.044 0.000 0.266 184 T C 1.103 175.802 174.700 -0.003 0.000 1.093 184 T CA 1.088 63.182 62.100 -0.010 0.000 1.129 184 T CB 0.055 68.918 68.868 -0.008 0.000 0.899 184 T HN 0.736 nan 8.240 nan 0.000 0.491 185 G N 1.002 109.801 108.800 -0.002 0.000 2.945 185 G HA2 0.513 4.499 3.960 0.044 0.000 0.156 185 G HA3 0.513 4.499 3.960 0.044 0.000 0.156 185 G C -0.549 174.358 174.900 0.011 0.000 1.375 185 G CA -0.617 44.493 45.100 0.016 0.000 1.039 185 G HN 0.304 nan 8.290 nan 0.000 0.586 186 I N 2.584 123.174 120.570 0.032 0.000 2.315 186 I HA 0.289 4.485 4.170 0.044 0.000 0.291 186 I C -2.137 173.968 176.117 -0.019 0.000 1.006 186 I CA -2.651 58.663 61.300 0.024 0.000 1.265 186 I CB 0.942 38.981 38.000 0.064 0.000 1.387 186 I HN 0.169 nan 8.210 nan 0.000 0.475 187 P HA 0.133 nan 4.420 nan 0.000 0.271 187 P C 0.466 177.696 177.300 -0.117 0.000 1.220 187 P CA 0.015 63.058 63.100 -0.094 0.000 0.768 187 P CB 0.846 32.499 31.700 -0.078 0.000 0.848 188 T N 1.349 115.794 114.554 -0.182 0.000 3.014 188 T HA 0.135 4.512 4.350 0.044 0.000 0.263 188 T C 1.455 175.951 174.700 -0.339 0.000 1.078 188 T CA 1.108 63.092 62.100 -0.193 0.000 1.135 188 T CB -0.439 68.305 68.868 -0.207 0.000 0.895 188 T HN 0.704 nan 8.240 nan 0.000 0.480 189 G N 1.146 109.750 108.800 -0.326 0.000 2.213 189 G HA2 -0.201 3.786 3.960 0.044 0.000 0.236 189 G HA3 -0.201 3.786 3.960 0.044 0.000 0.236 189 G C 0.100 174.700 174.900 -0.500 0.000 0.991 189 G CA -0.536 44.295 45.100 -0.448 0.000 0.629 189 G HN 0.544 nan 8.290 nan 0.000 0.517 190 F N 2.723 122.651 119.950 -0.037 0.000 2.291 190 F HA 0.380 4.933 4.527 0.044 0.000 0.368 190 F C 2.005 177.793 175.800 -0.021 0.000 1.085 190 F CA -0.023 57.975 58.000 -0.003 0.000 1.165 190 F CB 1.038 40.055 39.000 0.028 0.000 1.429 190 F HN 0.145 nan 8.300 nan 0.000 0.503 191 T N -1.966 112.663 114.554 0.125 0.000 2.684 191 T HA -0.349 4.028 4.350 0.044 0.000 0.267 191 T C 1.591 176.327 174.700 0.060 0.000 1.032 191 T CA 2.136 64.272 62.100 0.060 0.000 1.155 191 T CB -0.258 68.641 68.868 0.051 0.000 0.857 191 T HN 0.611 nan 8.240 nan 0.000 0.457 192 E N 0.029 120.285 120.200 0.093 0.000 2.216 192 E HA 0.057 4.434 4.350 0.044 0.000 0.192 192 E C 1.997 178.627 176.600 0.051 0.000 0.988 192 E CA 0.402 56.841 56.400 0.065 0.000 0.834 192 E CB -0.135 29.607 29.700 0.071 0.000 0.772 192 E HN 0.421 nan 8.360 nan 0.000 0.479 193 L N 1.021 122.289 121.223 0.076 0.000 2.156 193 L HA -0.097 4.269 4.340 0.044 0.000 0.208 193 L C 1.242 178.075 176.870 -0.061 0.000 1.095 193 L CA 1.701 56.561 54.840 0.033 0.000 0.770 193 L CB -0.078 42.039 42.059 0.096 0.000 0.914 193 L HN -0.006 nan 8.230 nan 0.000 0.439 194 D N -0.694 119.669 120.400 -0.062 0.000 2.219 194 D HA -0.127 4.540 4.640 0.044 0.000 0.205 194 D C 2.257 178.518 176.300 -0.064 0.000 0.970 194 D CA 0.661 54.598 54.000 -0.106 0.000 0.851 194 D CB -0.049 40.699 40.800 -0.086 0.000 0.943 194 D HN 0.284 nan 8.370 nan 0.000 0.488 195 R N -0.220 120.263 120.500 -0.029 0.000 2.083 195 R HA -0.054 4.313 4.340 0.044 0.000 0.237 195 R C 2.268 178.559 176.300 -0.016 0.000 1.137 195 R CA 1.155 57.246 56.100 -0.015 0.000 0.951 195 R CB -0.105 30.196 30.300 0.001 0.000 0.851 195 R HN 0.224 nan 8.270 nan 0.000 0.434 196 M N -0.926 118.665 119.600 -0.014 0.000 2.193 196 M HA -0.094 4.413 4.480 0.044 0.000 0.265 196 M C 2.299 178.593 176.300 -0.009 0.000 1.071 196 M CA 1.895 57.193 55.300 -0.004 0.000 1.140 196 M CB -0.073 32.533 32.600 0.010 0.000 1.369 196 M HN 0.299 nan 8.290 nan 0.000 0.423 197 T N -3.522 111.011 114.554 -0.036 0.000 2.866 197 T HA 0.110 4.487 4.350 0.044 0.000 0.250 197 T C 1.013 175.689 174.700 -0.040 0.000 1.033 197 T CA 0.800 62.880 62.100 -0.032 0.000 1.145 197 T CB 0.029 68.838 68.868 -0.097 0.000 0.866 197 T HN 0.331 nan 8.240 nan 0.000 0.434 198 S N 0.077 115.729 115.700 -0.080 0.000 3.196 198 S HA -0.052 4.444 4.470 0.044 0.000 0.275 198 S C 0.781 175.348 174.600 -0.054 0.000 1.317 198 S CA 0.267 58.432 58.200 -0.057 0.000 0.915 198 S CB -1.746 61.438 63.200 -0.027 0.000 1.138 198 S HN 1.070 nan 8.310 nan 0.000 0.690 199 G N 0.190 108.938 108.800 -0.087 0.000 2.968 199 G HA2 0.604 4.591 3.960 0.044 0.000 0.206 199 G HA3 0.604 4.591 3.960 0.044 0.000 0.206 199 G C -0.399 174.422 174.900 -0.131 0.000 2.051 199 G CA -0.365 44.604 45.100 -0.218 0.000 0.773 199 G HN 0.244 nan 8.290 nan 0.000 0.741 200 F N 2.362 122.318 119.950 0.010 0.000 2.421 200 F HA 0.476 5.030 4.527 0.044 0.000 0.358 200 F C 0.757 176.558 175.800 0.002 0.000 1.115 200 F CA -0.765 57.240 58.000 0.007 0.000 1.160 200 F CB 0.907 39.912 39.000 0.007 0.000 1.123 200 F HN 0.152 nan 8.300 nan 0.000 0.508 201 Q N 2.725 122.642 119.800 0.196 0.000 2.248 201 Q HA 0.496 4.863 4.340 0.044 0.000 0.263 201 Q C -0.163 175.879 176.000 0.071 0.000 1.007 201 Q CA -1.221 54.641 55.803 0.099 0.000 0.877 201 Q CB 1.948 30.726 28.738 0.067 0.000 1.315 201 Q HN 0.506 nan 8.270 nan 0.000 0.454 202 R N 0.507 121.034 120.500 0.046 0.000 2.585 202 R HA 0.014 4.380 4.340 0.044 0.000 0.275 202 R C 0.097 176.409 176.300 0.020 0.000 1.018 202 R CA 0.480 56.597 56.100 0.029 0.000 1.072 202 R CB 0.173 30.485 30.300 0.021 0.000 0.953 202 R HN 0.821 nan 8.270 nan 0.000 0.419 203 S N -0.185 115.522 115.700 0.012 0.000 3.018 203 S HA -0.127 4.369 4.470 0.044 0.000 0.274 203 S C -0.623 173.977 174.600 0.000 0.000 1.300 203 S CA 1.272 59.474 58.200 0.003 0.000 1.179 203 S CB -0.871 62.331 63.200 0.003 0.000 1.427 203 S HN 0.733 nan 8.310 nan 0.000 0.668 204 D N 0.766 121.168 120.400 0.003 0.000 2.177 204 D HA 0.558 5.225 4.640 0.044 0.000 0.247 204 D C -0.295 175.986 176.300 -0.032 0.000 1.063 204 D CA -0.424 53.574 54.000 -0.004 0.000 0.867 204 D CB 1.100 41.912 40.800 0.019 0.000 1.168 204 D HN 0.193 nan 8.370 nan 0.000 0.445 205 L N 3.945 125.145 121.223 -0.039 0.000 2.270 205 L HA 0.417 4.784 4.340 0.044 0.000 0.286 205 L C -1.059 175.761 176.870 -0.085 0.000 1.059 205 L CA -0.173 54.631 54.840 -0.060 0.000 0.839 205 L CB -0.025 42.006 42.059 -0.047 0.000 1.221 205 L HN 0.288 nan 8.230 nan 0.000 0.431 206 I N 6.001 126.489 120.570 -0.137 0.000 2.331 206 I HA 0.350 4.547 4.170 0.044 0.000 0.292 206 I C -0.279 175.741 176.117 -0.162 0.000 0.998 206 I CA -0.145 61.039 61.300 -0.193 0.000 1.267 206 I CB 1.161 38.911 38.000 -0.416 0.000 1.386 206 I HN 0.466 nan 8.210 nan 0.000 0.476 207 I N 6.773 127.259 120.570 -0.141 0.000 2.382 207 I HA 0.300 4.497 4.170 0.044 0.000 0.286 207 I C -0.703 175.329 176.117 -0.142 0.000 1.002 207 I CA -0.594 60.635 61.300 -0.117 0.000 1.135 207 I CB 1.787 39.728 38.000 -0.099 0.000 1.288 207 I HN 0.215 nan 8.210 nan 0.000 0.448 208 V N 6.501 126.368 119.914 -0.078 0.000 2.293 208 V HA 0.613 4.759 4.120 0.044 0.000 0.275 208 V C 0.339 176.415 176.094 -0.029 0.000 1.021 208 V CA -0.507 61.756 62.300 -0.062 0.000 0.815 208 V CB 1.089 32.950 31.823 0.064 0.000 1.025 208 V HN 0.768 nan 8.190 nan 0.000 0.448 209 A N 4.274 127.067 122.820 -0.045 0.000 2.305 209 A HA 0.991 5.337 4.320 0.044 0.000 0.322 209 A C 0.045 177.712 177.584 0.137 0.000 1.187 209 A CA -0.053 52.035 52.037 0.085 0.000 0.825 209 A CB 1.346 20.467 19.000 0.203 0.000 1.164 209 A HN 1.430 nan 8.150 nan 0.000 0.498 210 A N 2.328 125.191 122.820 0.071 0.000 2.589 210 A HA 0.676 5.023 4.320 0.044 0.000 0.296 210 A C -0.289 177.288 177.584 -0.012 0.000 1.062 210 A CA -0.800 51.257 52.037 0.034 0.000 0.686 210 A CB 0.906 19.895 19.000 -0.018 0.000 1.282 210 A HN 0.868 nan 8.150 nan 0.000 0.404 211 R N 0.826 121.316 120.500 -0.017 0.000 2.738 211 R HA 0.343 4.709 4.340 0.044 0.000 0.268 211 R C -2.381 173.879 176.300 -0.067 0.000 1.062 211 R CA -1.148 54.926 56.100 -0.042 0.000 1.158 211 R CB -0.059 30.223 30.300 -0.029 0.000 1.046 211 R HN 0.416 nan 8.270 nan 0.000 0.493 212 P HA -0.034 nan 4.420 nan 0.000 0.265 212 P C -0.281 176.980 177.300 -0.065 0.000 1.193 212 P CA 0.649 63.698 63.100 -0.085 0.000 0.765 212 P CB 0.764 32.418 31.700 -0.077 0.000 0.823 213 S N -0.479 115.184 115.700 -0.061 0.000 2.596 213 S HA -0.163 4.334 4.470 0.044 0.000 0.260 213 S C 1.164 175.705 174.600 -0.097 0.000 1.282 213 S CA 1.013 59.177 58.200 -0.059 0.000 1.357 213 S CB -1.925 61.246 63.200 -0.048 0.000 1.674 213 S HN 0.331 nan 8.310 nan 0.000 0.641 214 V N 0.509 120.363 119.914 -0.101 0.000 2.548 214 V HA 0.240 4.387 4.120 0.044 0.000 0.249 214 V C 1.817 177.804 176.094 -0.178 0.000 1.055 214 V CA 1.766 63.985 62.300 -0.135 0.000 1.065 214 V CB -0.597 31.169 31.823 -0.095 0.000 0.681 214 V HN 1.459 nan 8.190 nan 0.000 0.462 215 G N 0.793 109.531 108.800 -0.104 0.000 2.327 215 G HA2 -0.177 3.809 3.960 0.044 0.000 0.159 215 G HA3 -0.177 3.809 3.960 0.044 0.000 0.159 215 G C 0.582 175.563 174.900 0.136 0.000 1.056 215 G CA 0.312 45.392 45.100 -0.034 0.000 0.751 215 G HN 0.549 nan 8.290 nan 0.000 0.488 216 K N -1.255 119.188 120.400 0.071 0.000 2.103 216 K HA 0.006 4.353 4.320 0.044 0.000 0.204 216 K C 2.093 178.816 176.600 0.204 0.000 1.052 216 K CA 1.663 58.013 56.287 0.106 0.000 0.945 216 K CB -0.361 32.165 32.500 0.044 0.000 0.722 216 K HN 0.187 nan 8.250 nan 0.000 0.443 217 T N 1.662 116.321 114.554 0.176 0.000 2.674 217 T HA -0.110 4.266 4.350 0.044 0.000 0.265 217 T C 2.248 177.095 174.700 0.245 0.000 1.039 217 T CA 1.535 63.749 62.100 0.190 0.000 1.150 217 T CB -0.425 68.539 68.868 0.159 0.000 0.864 217 T HN 0.449 nan 8.240 nan 0.000 0.427 218 A N 1.162 124.177 122.820 0.325 0.000 1.908 218 A HA -0.076 4.271 4.320 0.044 0.000 0.218 218 A C 2.041 179.958 177.584 0.555 0.000 1.181 218 A CA 1.563 53.879 52.037 0.465 0.000 0.627 218 A CB -1.054 18.313 19.000 0.613 0.000 0.818 218 A HN 0.467 nan 8.150 nan 0.000 0.445 219 F N 0.953 121.085 119.950 0.304 0.000 2.102 219 F HA -0.086 4.467 4.527 0.044 0.000 0.298 219 F C 2.532 178.375 175.800 0.070 0.000 1.105 219 F CA 1.304 59.241 58.000 -0.106 0.000 1.239 219 F CB -0.534 38.183 39.000 -0.472 0.000 0.991 219 F HN 0.247 nan 8.300 nan 0.000 0.474 220 A N 0.631 123.509 122.820 0.097 0.000 1.902 220 A HA -0.128 4.218 4.320 0.044 0.000 0.217 220 A C 2.329 179.928 177.584 0.024 0.000 1.181 220 A CA 1.775 53.820 52.037 0.012 0.000 0.623 220 A CB -1.188 17.872 19.000 0.100 0.000 0.818 220 A HN 0.500 nan 8.150 nan 0.000 0.443 221 L N -0.467 120.817 121.223 0.102 0.000 2.046 221 L HA -0.221 4.146 4.340 0.044 0.000 0.208 221 L C 2.358 179.284 176.870 0.093 0.000 1.077 221 L CA 1.627 56.527 54.840 0.101 0.000 0.747 221 L CB -0.786 41.354 42.059 0.136 0.000 0.896 221 L HN 0.528 nan 8.230 nan 0.000 0.432 222 N N 0.263 119.055 118.700 0.154 0.000 2.120 222 N HA -0.182 4.584 4.740 0.044 0.000 0.188 222 N C 1.928 177.455 175.510 0.028 0.000 1.024 222 N CA 1.137 54.293 53.050 0.177 0.000 0.852 222 N CB -0.082 38.680 38.487 0.459 0.000 1.003 222 N HN 0.281 nan 8.380 nan 0.000 0.424 223 I N 1.367 121.929 120.570 -0.013 0.000 2.142 223 I HA -0.241 3.955 4.170 0.044 0.000 0.240 223 I C 2.605 178.701 176.117 -0.034 0.000 1.078 223 I CA 0.905 62.171 61.300 -0.057 0.000 1.343 223 I CB -0.450 37.523 38.000 -0.046 0.000 1.046 223 I HN 0.112 nan 8.210 nan 0.000 0.405 224 A N 0.016 122.830 122.820 -0.009 0.000 1.917 224 A HA -0.317 4.030 4.320 0.044 0.000 0.219 224 A C 2.332 179.908 177.584 -0.014 0.000 1.182 224 A CA 2.114 54.151 52.037 0.001 0.000 0.633 224 A CB -0.788 18.220 19.000 0.014 0.000 0.819 224 A HN 0.532 nan 8.150 nan 0.000 0.448 225 Q N -0.545 119.245 119.800 -0.017 0.000 2.079 225 Q HA -0.182 4.185 4.340 0.044 0.000 0.200 225 Q C 1.936 177.902 176.000 -0.058 0.000 0.974 225 Q CA 1.722 57.508 55.803 -0.028 0.000 0.840 225 Q CB -0.179 28.554 28.738 -0.008 0.000 0.898 225 Q HN 0.844 nan 8.270 nan 0.000 0.430 226 N N -0.912 117.732 118.700 -0.094 0.000 2.120 226 N HA -0.154 4.612 4.740 0.044 0.000 0.188 226 N C 1.732 177.181 175.510 -0.101 0.000 1.024 226 N CA 1.284 54.251 53.050 -0.139 0.000 0.852 226 N CB 0.131 38.457 38.487 -0.267 0.000 1.003 226 N HN 0.017 nan 8.380 nan 0.000 0.424 227 V N 1.056 120.928 119.914 -0.071 0.000 2.307 227 V HA -0.193 3.954 4.120 0.044 0.000 0.245 227 V C 2.281 178.358 176.094 -0.029 0.000 1.045 227 V CA 1.947 64.223 62.300 -0.039 0.000 1.024 227 V CB -0.816 31.004 31.823 -0.005 0.000 0.651 227 V HN 0.359 nan 8.190 nan 0.000 0.449 228 A N 0.664 123.467 122.820 -0.027 0.000 1.898 228 A HA -0.192 4.155 4.320 0.044 0.000 0.216 228 A C 2.480 180.042 177.584 -0.036 0.000 1.181 228 A CA 2.437 54.459 52.037 -0.025 0.000 0.620 228 A CB -0.880 18.101 19.000 -0.031 0.000 0.819 228 A HN 0.629 nan 8.150 nan 0.000 0.442 229 T N -2.356 112.170 114.554 -0.046 0.000 2.851 229 T HA 0.015 4.392 4.350 0.044 0.000 0.262 229 T C 1.873 176.545 174.700 -0.047 0.000 1.043 229 T CA 1.373 63.444 62.100 -0.048 0.000 1.140 229 T CB -0.132 68.704 68.868 -0.053 0.000 0.872 229 T HN 0.453 nan 8.240 nan 0.000 0.446 230 K N 0.452 120.820 120.400 -0.053 0.000 2.044 230 K HA 0.156 4.502 4.320 0.044 0.000 0.204 230 K C 1.410 177.986 176.600 -0.040 0.000 1.045 230 K CA 0.726 56.982 56.287 -0.052 0.000 0.951 230 K CB -0.127 32.331 32.500 -0.070 0.000 0.738 230 K HN 0.241 nan 8.250 nan 0.000 0.443 231 T N 0.100 114.632 114.554 -0.037 0.000 2.927 231 T HA 0.114 4.490 4.350 0.044 0.000 0.281 231 T C 0.317 175.008 174.700 -0.015 0.000 0.998 231 T CA -0.587 61.499 62.100 -0.024 0.000 1.019 231 T CB 0.943 69.798 68.868 -0.022 0.000 1.061 231 T HN -0.028 nan 8.240 nan 0.000 0.518 232 N N 1.749 120.444 118.700 -0.008 0.000 2.362 232 N HA 0.118 4.885 4.740 0.044 0.000 0.211 232 N C -0.330 175.187 175.510 0.011 0.000 1.170 232 N CA 0.018 53.067 53.050 -0.000 0.000 0.828 232 N CB -0.047 38.439 38.487 -0.001 0.000 1.034 232 N HN 0.501 nan 8.380 nan 0.000 0.475 233 E N -0.354 119.854 120.200 0.013 0.000 2.222 233 E HA 0.333 4.710 4.350 0.044 0.000 0.272 233 E C -0.813 175.814 176.600 0.045 0.000 0.982 233 E CA -0.642 55.774 56.400 0.026 0.000 0.842 233 E CB 0.592 30.305 29.700 0.022 0.000 1.144 233 E HN 0.073 nan 8.360 nan 0.000 0.397 234 N N 1.241 119.983 118.700 0.070 0.000 2.438 234 N HA 0.284 5.050 4.740 0.044 0.000 0.282 234 N C -1.260 174.317 175.510 0.112 0.000 1.037 234 N CA -0.350 52.779 53.050 0.131 0.000 0.942 234 N CB 1.539 40.146 38.487 0.200 0.000 1.136 234 N HN 0.103 nan 8.380 nan 0.000 0.481 235 V N 0.911 120.901 119.914 0.126 0.000 2.435 235 V HA 0.657 4.804 4.120 0.044 0.000 0.290 235 V C 0.134 176.296 176.094 0.113 0.000 1.030 235 V CA -1.080 61.273 62.300 0.088 0.000 0.881 235 V CB 1.309 33.160 31.823 0.046 0.000 0.983 235 V HN 0.729 nan 8.190 nan 0.000 0.445 236 A N 6.561 129.420 122.820 0.065 0.000 2.258 236 A HA 0.836 5.182 4.320 0.044 0.000 0.316 236 A C -0.560 176.988 177.584 -0.061 0.000 1.279 236 A CA -0.400 51.630 52.037 -0.012 0.000 0.876 236 A CB 0.158 19.145 19.000 -0.021 0.000 1.170 236 A HN 0.787 nan 8.150 nan 0.000 0.520 237 I N 1.923 122.398 120.570 -0.158 0.000 2.404 237 I HA 0.381 4.578 4.170 0.044 0.000 0.293 237 I C -1.174 174.777 176.117 -0.277 0.000 0.992 237 I CA -0.310 60.930 61.300 -0.100 0.000 1.149 237 I CB 1.558 39.540 38.000 -0.030 0.000 1.315 237 I HN 0.550 nan 8.210 nan 0.000 0.446 238 F N 4.113 124.076 119.950 0.022 0.000 2.325 238 F HA 0.294 4.848 4.527 0.044 0.000 0.369 238 F C 0.621 176.427 175.800 0.011 0.000 1.095 238 F CA -0.423 57.584 58.000 0.011 0.000 1.082 238 F CB 1.591 40.589 39.000 -0.004 0.000 1.289 238 F HN 0.319 nan 8.300 nan 0.000 0.462 239 S N 4.870 120.647 115.700 0.129 0.000 2.434 239 S HA 0.432 4.928 4.470 0.044 0.000 0.318 239 S C 0.956 175.601 174.600 0.076 0.000 1.062 239 S CA -0.589 57.668 58.200 0.096 0.000 1.116 239 S CB 0.222 63.462 63.200 0.068 0.000 0.977 239 S HN 0.677 nan 8.310 nan 0.000 0.480 240 L N 3.455 124.706 121.223 0.046 0.000 2.249 240 L HA 0.217 4.584 4.340 0.044 0.000 0.207 240 L C 2.371 179.236 176.870 -0.008 0.000 1.090 240 L CA 0.559 55.396 54.840 -0.004 0.000 0.802 240 L CB -0.194 41.812 42.059 -0.088 0.000 0.947 240 L HN 0.587 nan 8.230 nan 0.000 0.453 241 E N 0.088 120.302 120.200 0.023 0.000 2.166 241 E HA 0.021 4.397 4.350 0.044 0.000 0.192 241 E C 0.919 177.566 176.600 0.079 0.000 0.967 241 E CA 0.057 56.501 56.400 0.074 0.000 0.840 241 E CB 0.538 30.356 29.700 0.196 0.000 0.795 241 E HN 0.185 nan 8.360 nan 0.000 0.470 242 M N 1.269 120.916 119.600 0.079 0.000 2.404 242 M HA 0.218 4.725 4.480 0.044 0.000 0.338 242 M C -0.396 175.934 176.300 0.050 0.000 1.150 242 M CA -0.570 54.772 55.300 0.068 0.000 1.016 242 M CB 1.644 34.292 32.600 0.080 0.000 1.672 242 M HN -0.023 nan 8.290 nan 0.000 0.448 243 S N 2.935 118.658 115.700 0.039 0.000 2.614 243 S HA 0.467 4.963 4.470 0.044 0.000 0.265 243 S C 0.971 175.584 174.600 0.021 0.000 1.303 243 S CA -0.254 57.962 58.200 0.028 0.000 1.000 243 S CB 1.224 64.437 63.200 0.023 0.000 0.935 243 S HN 0.835 nan 8.310 nan 0.000 0.551 244 A N 0.943 123.769 122.820 0.011 0.000 1.908 244 A HA -0.152 4.195 4.320 0.044 0.000 0.218 244 A C 2.309 179.891 177.584 -0.003 0.000 1.181 244 A CA 1.742 53.779 52.037 -0.001 0.000 0.627 244 A CB -1.096 17.898 19.000 -0.010 0.000 0.818 244 A HN 0.912 nan 8.150 nan 0.000 0.445 245 Q N -1.296 118.503 119.800 -0.001 0.000 2.123 245 Q HA -0.171 4.196 4.340 0.044 0.000 0.199 245 Q C 2.298 178.299 176.000 0.003 0.000 0.966 245 Q CA 1.306 57.106 55.803 -0.004 0.000 0.845 245 Q CB -0.148 28.587 28.738 -0.004 0.000 0.907 245 Q HN 0.827 nan 8.270 nan 0.000 0.439 246 Q N 0.643 120.451 119.800 0.013 0.000 2.226 246 Q HA -0.154 4.212 4.340 0.044 0.000 0.204 246 Q C 1.952 177.970 176.000 0.029 0.000 0.975 246 Q CA 0.760 56.576 55.803 0.022 0.000 0.866 246 Q CB 0.082 28.838 28.738 0.030 0.000 0.915 246 Q HN 0.381 nan 8.270 nan 0.000 0.440 247 L N -0.791 120.448 121.223 0.027 0.000 2.127 247 L HA -0.073 4.294 4.340 0.044 0.000 0.203 247 L C 2.040 178.924 176.870 0.022 0.000 1.080 247 L CA 0.522 55.383 54.840 0.034 0.000 0.768 247 L CB 0.014 42.092 42.059 0.032 0.000 0.924 247 L HN 0.016 nan 8.230 nan 0.000 0.444 248 V N 0.006 119.922 119.914 0.003 0.000 2.427 248 V HA -0.282 3.864 4.120 0.044 0.000 0.248 248 V C 2.627 178.715 176.094 -0.010 0.000 1.051 248 V CA 1.594 63.887 62.300 -0.011 0.000 1.048 248 V CB -0.447 31.360 31.823 -0.028 0.000 0.666 248 V HN 0.413 nan 8.190 nan 0.000 0.456 249 M N -0.473 119.124 119.600 -0.005 0.000 2.144 249 M HA -0.188 4.318 4.480 0.044 0.000 0.260 249 M C 2.329 178.635 176.300 0.010 0.000 1.067 249 M CA 1.852 57.148 55.300 -0.006 0.000 1.095 249 M CB -0.933 31.668 32.600 0.000 0.000 1.365 249 M HN 0.358 nan 8.290 nan 0.000 0.406 250 R N 0.117 120.635 120.500 0.029 0.000 2.119 250 R HA -0.029 4.338 4.340 0.044 0.000 0.222 250 R C 2.059 178.392 176.300 0.055 0.000 1.088 250 R CA 1.311 57.443 56.100 0.052 0.000 0.984 250 R CB -0.358 29.988 30.300 0.077 0.000 0.884 250 R HN 0.525 nan 8.270 nan 0.000 0.447 251 M N -0.914 118.709 119.600 0.039 0.000 2.556 251 M HA 0.141 4.648 4.480 0.044 0.000 0.245 251 M C 1.532 177.834 176.300 0.003 0.000 1.128 251 M CA 1.111 56.430 55.300 0.031 0.000 1.069 251 M CB 0.045 32.660 32.600 0.026 0.000 1.469 251 M HN -0.033 nan 8.290 nan 0.000 0.494 252 L N 0.100 121.317 121.223 -0.009 0.000 2.095 252 L HA -0.075 4.292 4.340 0.044 0.000 0.204 252 L C 2.493 179.352 176.870 -0.019 0.000 1.080 252 L CA 0.750 55.572 54.840 -0.031 0.000 0.759 252 L CB -0.401 41.626 42.059 -0.053 0.000 0.914 252 L HN 0.519 nan 8.230 nan 0.000 0.439 253 C N -0.295 119.010 119.300 0.009 0.000 2.432 253 C HA -0.168 4.319 4.460 0.044 0.000 0.277 253 C C 3.108 178.135 174.990 0.061 0.000 1.249 253 C CA 0.838 59.886 59.018 0.050 0.000 1.725 253 C CB -1.038 26.743 27.740 0.069 0.000 2.028 253 C HN 0.621 nan 8.230 nan 0.000 0.477 254 A N 0.377 123.228 122.820 0.051 0.000 1.902 254 A HA -0.210 4.137 4.320 0.044 0.000 0.217 254 A C 1.988 179.560 177.584 -0.020 0.000 1.181 254 A CA 2.223 54.284 52.037 0.041 0.000 0.623 254 A CB -0.564 18.479 19.000 0.073 0.000 0.818 254 A HN 0.632 nan 8.150 nan 0.000 0.443 255 E N -0.119 120.066 120.200 -0.026 0.000 2.006 255 E HA -0.027 4.350 4.350 0.044 0.000 0.192 255 E C 1.728 178.281 176.600 -0.079 0.000 0.993 255 E CA 1.665 58.036 56.400 -0.049 0.000 0.808 255 E CB -0.678 28.995 29.700 -0.045 0.000 0.764 255 E HN 0.339 nan 8.360 nan 0.000 0.449 256 G N -0.838 107.916 108.800 -0.078 0.000 3.371 256 G HA2 0.013 3.999 3.960 0.044 0.000 0.248 256 G HA3 0.013 3.999 3.960 0.044 0.000 0.248 256 G C -0.359 174.467 174.900 -0.124 0.000 1.161 256 G CA 0.129 45.174 45.100 -0.091 0.000 0.796 256 G HN 0.274 nan 8.290 nan 0.000 0.539 257 N N -0.176 118.407 118.700 -0.195 0.000 2.708 257 N HA -0.140 4.626 4.740 0.044 0.000 0.255 257 N C -0.304 175.178 175.510 -0.047 0.000 1.046 257 N CA 0.753 53.559 53.050 -0.407 0.000 0.715 257 N CB -1.279 36.859 38.487 -0.582 0.000 0.895 257 N HN 0.447 nan 8.380 nan 0.000 0.545 258 I N 0.218 120.866 120.570 0.130 0.000 2.359 258 I HA 0.160 4.357 4.170 0.044 0.000 0.294 258 I C 0.937 177.208 176.117 0.256 0.000 0.987 258 I CA -0.850 60.553 61.300 0.173 0.000 1.225 258 I CB 1.207 39.237 38.000 0.049 0.000 1.366 258 I HN 0.016 nan 8.210 nan 0.000 0.466 259 N N 4.408 123.201 118.700 0.156 0.000 2.411 259 N HA 0.049 4.815 4.740 0.044 0.000 0.265 259 N C 0.883 176.380 175.510 -0.022 0.000 1.266 259 N CA 0.496 53.524 53.050 -0.037 0.000 0.889 259 N CB 1.276 39.722 38.487 -0.068 0.000 1.069 259 N HN 0.765 nan 8.380 nan 0.000 0.476 260 A N 3.815 126.601 122.820 -0.056 0.000 1.883 260 A HA -0.226 4.120 4.320 0.044 0.000 0.217 260 A C 1.908 179.481 177.584 -0.019 0.000 1.186 260 A CA 1.615 53.638 52.037 -0.023 0.000 0.624 260 A CB -0.752 18.232 19.000 -0.027 0.000 0.822 260 A HN 0.869 nan 8.150 nan 0.000 0.444 261 Q N -0.360 119.418 119.800 -0.036 0.000 2.224 261 Q HA -0.207 4.159 4.340 0.044 0.000 0.203 261 Q C 2.090 178.085 176.000 -0.008 0.000 0.970 261 Q CA 1.385 57.175 55.803 -0.022 0.000 0.865 261 Q CB -0.208 28.510 28.738 -0.033 0.000 0.922 261 Q HN 0.760 nan 8.270 nan 0.000 0.445 262 N N 0.602 119.297 118.700 -0.008 0.000 2.104 262 N HA -0.191 4.576 4.740 0.044 0.000 0.190 262 N C 1.763 177.290 175.510 0.028 0.000 1.024 262 N CA 1.318 54.377 53.050 0.014 0.000 0.853 262 N CB -0.264 38.236 38.487 0.021 0.000 1.008 262 N HN 0.325 nan 8.380 nan 0.000 0.424 263 L N 0.536 121.770 121.223 0.017 0.000 2.044 263 L HA -0.041 4.325 4.340 0.044 0.000 0.205 263 L C 2.826 179.707 176.870 0.018 0.000 1.075 263 L CA 0.778 55.627 54.840 0.014 0.000 0.747 263 L CB -0.310 41.744 42.059 -0.008 0.000 0.903 263 L HN 0.144 nan 8.230 nan 0.000 0.435 264 R N -0.546 119.962 120.500 0.013 0.000 2.097 264 R HA -0.167 4.199 4.340 0.044 0.000 0.236 264 R C 2.072 178.384 176.300 0.020 0.000 1.135 264 R CA 2.157 58.265 56.100 0.014 0.000 0.934 264 R CB -0.756 29.550 30.300 0.010 0.000 0.846 264 R HN 0.317 nan 8.270 nan 0.000 0.431 265 T N -0.377 114.189 114.554 0.019 0.000 3.067 265 T HA 0.086 4.463 4.350 0.044 0.000 0.257 265 T C 0.826 175.546 174.700 0.033 0.000 1.105 265 T CA 0.511 62.624 62.100 0.022 0.000 1.104 265 T CB 0.030 68.907 68.868 0.015 0.000 0.925 265 T HN 0.555 nan 8.240 nan 0.000 0.498 266 G N 3.556 112.383 108.800 0.045 0.000 2.637 266 G HA2 -0.250 3.736 3.960 0.044 0.000 0.331 266 G HA3 -0.250 3.736 3.960 0.044 0.000 0.331 266 G C -0.209 174.732 174.900 0.069 0.000 0.110 266 G CA 0.537 45.679 45.100 0.072 0.000 1.187 266 G HN 0.589 nan 8.290 nan 0.000 0.548 267 K N -0.643 119.796 120.400 0.065 0.000 7.076 267 K HA -0.078 4.268 4.320 0.044 0.000 0.574 267 K C -0.175 176.495 176.600 0.118 0.000 2.583 267 K CA 0.629 56.958 56.287 0.070 0.000 2.032 267 K CB -0.405 32.124 32.500 0.048 0.000 2.232 267 K HN 1.313 nan 8.250 nan 0.000 0.189 268 L N 0.800 122.095 121.223 0.119 0.000 5.509 268 L HA -0.037 4.330 4.340 0.044 0.000 0.238 268 L C -0.756 176.205 176.870 0.152 0.000 1.157 268 L CA -0.407 54.541 54.840 0.180 0.000 0.823 268 L CB 1.176 43.452 42.059 0.360 0.000 1.529 268 L HN 0.759 nan 8.230 nan 0.000 0.295 269 T N 4.317 118.948 114.554 0.129 0.000 2.851 269 T HA 0.164 4.540 4.350 0.044 0.000 0.298 269 T C -1.567 173.214 174.700 0.135 0.000 0.977 269 T CA -1.059 61.100 62.100 0.098 0.000 1.126 269 T CB 0.915 69.828 68.868 0.076 0.000 0.916 269 T HN 0.407 nan 8.240 nan 0.000 0.529 270 P HA -0.174 nan 4.420 nan 0.000 0.218 270 P C 0.953 178.331 177.300 0.130 0.000 1.147 270 P CA 1.258 64.393 63.100 0.058 0.000 0.827 270 P CB 0.391 32.085 31.700 -0.010 0.000 0.778 271 E N -1.604 118.664 120.200 0.112 0.000 2.364 271 E HA -0.053 4.323 4.350 0.044 0.000 0.196 271 E C 1.517 178.185 176.600 0.114 0.000 0.990 271 E CA 0.006 56.467 56.400 0.103 0.000 0.886 271 E CB -0.210 29.527 29.700 0.061 0.000 0.866 271 E HN 0.000 nan 8.360 nan 0.000 0.493 272 D N -0.363 120.114 120.400 0.128 0.000 2.269 272 D HA -0.144 4.523 4.640 0.044 0.000 0.208 272 D C 1.102 177.483 176.300 0.136 0.000 0.963 272 D CA 0.598 54.666 54.000 0.113 0.000 0.864 272 D CB 0.046 40.913 40.800 0.113 0.000 0.936 272 D HN 0.299 nan 8.370 nan 0.000 0.505 273 W N 0.887 122.192 121.300 0.008 0.000 2.443 273 W HA 0.044 4.730 4.660 0.044 0.000 0.296 273 W C 1.880 178.400 176.519 0.001 0.000 1.202 273 W CA 1.417 58.765 57.345 0.005 0.000 1.312 273 W CB -0.500 28.962 29.460 0.004 0.000 1.120 273 W HN 0.034 nan 8.180 nan 0.000 0.536 274 G N 0.730 109.695 108.800 0.276 0.000 2.471 274 G HA2 -0.272 3.714 3.960 0.044 0.000 0.219 274 G HA3 -0.272 3.714 3.960 0.044 0.000 0.219 274 G C 1.595 176.526 174.900 0.051 0.000 1.125 274 G CA 0.681 45.875 45.100 0.156 0.000 0.775 274 G HN 0.229 nan 8.290 nan 0.000 0.548 275 K N -0.651 119.769 120.400 0.033 0.000 2.217 275 K HA 0.080 4.427 4.320 0.044 0.000 0.202 275 K C 2.240 178.805 176.600 -0.058 0.000 1.051 275 K CA 0.446 56.727 56.287 -0.010 0.000 0.952 275 K CB -0.099 32.402 32.500 0.001 0.000 0.736 275 K HN 0.304 nan 8.250 nan 0.000 0.453 276 L N 0.724 121.879 121.223 -0.113 0.000 2.131 276 L HA -0.104 4.263 4.340 0.044 0.000 0.206 276 L C 2.112 178.883 176.870 -0.166 0.000 1.087 276 L CA 1.915 56.639 54.840 -0.194 0.000 0.767 276 L CB -0.645 41.179 42.059 -0.391 0.000 0.917 276 L HN 0.214 nan 8.230 nan 0.000 0.441 277 T N -3.098 111.380 114.554 -0.127 0.000 2.867 277 T HA -0.187 4.190 4.350 0.044 0.000 0.268 277 T C 1.793 176.463 174.700 -0.050 0.000 1.057 277 T CA 1.644 63.700 62.100 -0.072 0.000 1.136 277 T CB -0.501 68.362 68.868 -0.008 0.000 0.874 277 T HN 0.382 nan 8.240 nan 0.000 0.466 278 M N 1.171 120.745 119.600 -0.043 0.000 2.200 278 M HA 0.233 4.739 4.480 0.044 0.000 0.265 278 M C 2.973 179.243 176.300 -0.050 0.000 1.066 278 M CA 1.329 56.606 55.300 -0.038 0.000 1.127 278 M CB -0.575 32.007 32.600 -0.030 0.000 1.379 278 M HN 0.418 nan 8.290 nan 0.000 0.420 279 A N 0.807 123.589 122.820 -0.063 0.000 1.877 279 A HA -0.125 4.221 4.320 0.044 0.000 0.216 279 A C 2.205 179.749 177.584 -0.067 0.000 1.186 279 A CA 1.516 53.513 52.037 -0.066 0.000 0.620 279 A CB -0.592 18.363 19.000 -0.075 0.000 0.822 279 A HN 0.426 nan 8.150 nan 0.000 0.443 280 M N -0.666 118.889 119.600 -0.075 0.000 2.086 280 M HA -0.114 4.393 4.480 0.044 0.000 0.261 280 M C 2.341 178.606 176.300 -0.057 0.000 1.067 280 M CA 1.499 56.757 55.300 -0.071 0.000 1.116 280 M CB -0.639 31.913 32.600 -0.080 0.000 1.348 280 M HN 0.530 nan 8.290 nan 0.000 0.407 281 G N -0.016 108.755 108.800 -0.049 0.000 2.440 281 G HA2 -0.236 3.750 3.960 0.044 0.000 0.218 281 G HA3 -0.236 3.750 3.960 0.044 0.000 0.218 281 G C 1.603 176.478 174.900 -0.041 0.000 1.154 281 G CA 1.343 46.419 45.100 -0.039 0.000 0.767 281 G HN 0.576 nan 8.290 nan 0.000 0.552 282 S N -0.223 115.451 115.700 -0.044 0.000 2.461 282 S HA 0.127 4.624 4.470 0.044 0.000 0.228 282 S C 2.091 176.661 174.600 -0.050 0.000 1.005 282 S CA 0.783 58.957 58.200 -0.044 0.000 0.942 282 S CB -0.060 63.114 63.200 -0.044 0.000 0.776 282 S HN 0.133 nan 8.310 nan 0.000 0.514 283 L N 1.613 122.803 121.223 -0.055 0.000 2.446 283 L HA 0.318 4.684 4.340 0.044 0.000 0.219 283 L C 2.267 179.095 176.870 -0.070 0.000 1.116 283 L CA 0.770 55.573 54.840 -0.061 0.000 0.844 283 L CB -0.513 41.509 42.059 -0.061 0.000 0.970 283 L HN 0.224 nan 8.230 nan 0.000 0.457 284 S N 0.051 115.712 115.700 -0.064 0.000 2.383 284 S HA -0.100 4.397 4.470 0.044 0.000 0.227 284 S C 1.570 176.128 174.600 -0.070 0.000 1.026 284 S CA 1.208 59.367 58.200 -0.068 0.000 0.981 284 S CB -0.335 62.833 63.200 -0.054 0.000 0.818 284 S HN 0.528 nan 8.310 nan 0.000 0.472 285 N N 1.884 120.549 118.700 -0.058 0.000 2.459 285 N HA 0.135 4.902 4.740 0.044 0.000 0.181 285 N C 0.519 175.994 175.510 -0.058 0.000 1.046 285 N CA 0.421 53.441 53.050 -0.051 0.000 0.904 285 N CB -0.460 38.004 38.487 -0.039 0.000 0.964 285 N HN 0.376 nan 8.380 nan 0.000 0.444 286 A N 0.264 123.042 122.820 -0.071 0.000 2.445 286 A HA 0.508 4.854 4.320 0.044 0.000 0.242 286 A C 1.012 178.528 177.584 -0.114 0.000 1.075 286 A CA 0.064 52.056 52.037 -0.076 0.000 0.777 286 A CB 0.088 19.043 19.000 -0.075 0.000 1.013 286 A HN 0.209 nan 8.150 nan 0.000 0.493 287 G N 1.443 110.190 108.800 -0.087 0.000 3.515 287 G HA2 0.489 4.476 3.960 0.044 0.000 0.288 287 G HA3 0.489 4.476 3.960 0.044 0.000 0.288 287 G C -0.312 174.490 174.900 -0.163 0.000 1.012 287 G CA -0.248 44.781 45.100 -0.119 0.000 1.689 287 G HN 0.585 nan 8.290 nan 0.000 0.572 288 I N 1.208 121.588 120.570 -0.316 0.000 2.339 288 I HA 0.312 4.508 4.170 0.044 0.000 0.290 288 I C -0.897 174.975 176.117 -0.408 0.000 0.994 288 I CA -0.906 60.256 61.300 -0.229 0.000 1.191 288 I CB 1.309 39.224 38.000 -0.141 0.000 1.343 288 I HN 0.230 nan 8.210 nan 0.000 0.458 289 Y N 6.831 127.081 120.300 -0.083 0.000 2.328 289 Y HA 0.571 5.148 4.550 0.044 0.000 0.333 289 Y C -0.063 175.734 175.900 -0.172 0.000 0.958 289 Y CA -0.623 57.410 58.100 -0.112 0.000 1.167 289 Y CB 1.192 39.585 38.460 -0.112 0.000 1.151 289 Y HN 0.351 nan 8.280 nan 0.000 0.470 290 I N 3.066 123.606 120.570 -0.049 0.000 2.441 290 I HA 0.318 4.514 4.170 0.044 0.000 0.295 290 I C -0.828 175.205 176.117 -0.139 0.000 0.994 290 I CA -0.665 60.566 61.300 -0.115 0.000 1.144 290 I CB 1.748 39.704 38.000 -0.073 0.000 1.314 290 I HN 0.477 nan 8.210 nan 0.000 0.445 291 D N 4.906 125.169 120.400 -0.229 0.000 2.469 291 D HA 0.170 4.836 4.640 0.044 0.000 0.251 291 D C -0.576 175.707 176.300 -0.028 0.000 1.173 291 D CA -0.507 53.406 54.000 -0.146 0.000 0.882 291 D CB 0.976 41.628 40.800 -0.247 0.000 1.129 291 D HN 0.504 nan 8.370 nan 0.000 0.549 292 D N 2.176 122.578 120.400 0.004 0.000 2.894 292 D HA 0.051 4.717 4.640 0.044 0.000 0.248 292 D C -0.451 175.874 176.300 0.042 0.000 1.291 292 D CA -0.381 53.637 54.000 0.030 0.000 0.840 292 D CB -0.417 40.394 40.800 0.018 0.000 1.044 292 D HN 0.069 nan 8.370 nan 0.000 0.484 293 T N 2.639 117.232 114.554 0.065 0.000 2.779 293 T HA 0.114 4.490 4.350 0.044 0.000 0.296 293 T C -1.213 173.513 174.700 0.043 0.000 0.938 293 T CA -0.981 61.152 62.100 0.056 0.000 1.119 293 T CB 1.570 70.482 68.868 0.074 0.000 0.891 293 T HN 0.048 nan 8.240 nan 0.000 0.526 294 P HA -0.139 nan 4.420 nan 0.000 0.217 294 P C 0.401 177.694 177.300 -0.012 0.000 1.162 294 P CA 1.279 64.384 63.100 0.007 0.000 0.901 294 P CB 0.085 31.789 31.700 0.008 0.000 0.793 295 S N -1.601 114.092 115.700 -0.012 0.000 2.461 295 S HA 0.513 5.009 4.470 0.044 0.000 0.216 295 S C -0.266 174.317 174.600 -0.027 0.000 1.201 295 S CA -0.923 57.257 58.200 -0.033 0.000 1.171 295 S CB -0.397 62.781 63.200 -0.036 0.000 1.169 295 S HN -0.056 nan 8.310 nan 0.000 0.456 296 I N 2.826 123.377 120.570 -0.032 0.000 2.713 296 I HA 0.472 4.668 4.170 0.044 0.000 0.300 296 I C 0.861 176.938 176.117 -0.068 0.000 1.009 296 I CA -1.107 60.171 61.300 -0.036 0.000 1.305 296 I CB 0.782 38.764 38.000 -0.030 0.000 1.430 296 I HN 0.464 nan 8.210 nan 0.000 0.546 297 R N 2.539 123.002 120.500 -0.062 0.000 2.549 297 R HA 0.356 4.722 4.340 0.044 0.000 0.267 297 R C 0.797 177.035 176.300 -0.104 0.000 1.045 297 R CA -0.845 55.212 56.100 -0.071 0.000 1.115 297 R CB 0.717 30.988 30.300 -0.048 0.000 1.121 297 R HN 0.395 nan 8.270 nan 0.000 0.543 298 V N 0.596 120.448 119.914 -0.103 0.000 2.515 298 V HA -0.248 3.899 4.120 0.044 0.000 0.250 298 V C 2.393 178.421 176.094 -0.111 0.000 1.058 298 V CA 2.257 64.480 62.300 -0.129 0.000 1.064 298 V CB -0.781 30.981 31.823 -0.102 0.000 0.675 298 V HN 0.960 nan 8.190 nan 0.000 0.461 299 S N 0.270 115.925 115.700 -0.074 0.000 2.399 299 S HA -0.232 4.265 4.470 0.044 0.000 0.231 299 S C 1.603 176.176 174.600 -0.044 0.000 1.022 299 S CA 1.541 59.710 58.200 -0.052 0.000 0.983 299 S CB -0.483 62.696 63.200 -0.036 0.000 0.803 299 S HN 0.589 nan 8.310 nan 0.000 0.480 300 D N 1.812 122.184 120.400 -0.046 0.000 2.123 300 D HA 0.087 4.754 4.640 0.044 0.000 0.200 300 D C 1.977 178.270 176.300 -0.011 0.000 0.976 300 D CA 0.926 54.917 54.000 -0.016 0.000 0.831 300 D CB -0.380 40.419 40.800 -0.001 0.000 0.974 300 D HN 0.431 nan 8.370 nan 0.000 0.469 301 I N 0.828 121.320 120.570 -0.130 0.000 2.163 301 I HA -0.263 3.934 4.170 0.044 0.000 0.243 301 I C 2.635 178.699 176.117 -0.087 0.000 1.085 301 I CA 1.081 62.203 61.300 -0.296 0.000 1.347 301 I CB -0.124 37.452 38.000 -0.708 0.000 1.044 301 I HN -0.093 nan 8.210 nan 0.000 0.408 302 R N 0.495 120.943 120.500 -0.088 0.000 2.083 302 R HA -0.161 4.205 4.340 0.044 0.000 0.237 302 R C 2.370 178.670 176.300 -0.001 0.000 1.137 302 R CA 1.658 57.735 56.100 -0.039 0.000 0.951 302 R CB -0.405 29.867 30.300 -0.047 0.000 0.851 302 R HN 0.386 nan 8.270 nan 0.000 0.434 303 A N 0.771 123.593 122.820 0.003 0.000 2.014 303 A HA -0.118 4.228 4.320 0.044 0.000 0.218 303 A C 1.821 179.421 177.584 0.028 0.000 1.163 303 A CA 1.114 53.158 52.037 0.011 0.000 0.652 303 A CB -0.074 18.930 19.000 0.006 0.000 0.808 303 A HN 0.189 nan 8.150 nan 0.000 0.449 304 K N -1.075 119.365 120.400 0.067 0.000 2.137 304 K HA -0.030 4.316 4.320 0.044 0.000 0.202 304 K C 1.883 178.519 176.600 0.061 0.000 1.052 304 K CA 1.171 57.506 56.287 0.081 0.000 0.961 304 K CB -0.244 32.354 32.500 0.162 0.000 0.741 304 K HN 0.521 nan 8.250 nan 0.000 0.452 305 C N 0.435 119.799 119.300 0.106 0.000 2.450 305 C HA 0.028 4.515 4.460 0.044 0.000 0.279 305 C C 2.557 177.552 174.990 0.007 0.000 1.335 305 C CA 0.249 59.307 59.018 0.066 0.000 1.749 305 C CB -0.639 27.169 27.740 0.113 0.000 1.963 305 C HN 0.443 nan 8.230 nan 0.000 0.501 306 R N 0.831 121.335 120.500 0.007 0.000 2.080 306 R HA -0.129 4.237 4.340 0.044 0.000 0.236 306 R C 2.464 178.751 176.300 -0.023 0.000 1.137 306 R CA 1.574 57.669 56.100 -0.009 0.000 0.943 306 R CB -0.175 30.121 30.300 -0.006 0.000 0.846 306 R HN 0.527 nan 8.270 nan 0.000 0.431 307 R N -0.049 120.436 120.500 -0.025 0.000 2.075 307 R HA -0.133 4.233 4.340 0.044 0.000 0.232 307 R C 2.315 178.573 176.300 -0.070 0.000 1.126 307 R CA 1.132 57.209 56.100 -0.039 0.000 0.963 307 R CB -0.396 29.885 30.300 -0.032 0.000 0.858 307 R HN 0.169 nan 8.270 nan 0.000 0.435 308 L N 1.611 122.774 121.223 -0.100 0.000 2.056 308 L HA -0.151 4.215 4.340 0.044 0.000 0.207 308 L C 2.235 179.016 176.870 -0.149 0.000 1.078 308 L CA 1.811 56.541 54.840 -0.185 0.000 0.749 308 L CB -0.329 41.568 42.059 -0.271 0.000 0.901 308 L HN -0.006 nan 8.230 nan 0.000 0.433 309 K N -0.739 119.606 120.400 -0.091 0.000 2.057 309 K HA -0.196 4.151 4.320 0.044 0.000 0.207 309 K C 1.805 178.376 176.600 -0.049 0.000 1.049 309 K CA 1.774 58.025 56.287 -0.061 0.000 0.931 309 K CB -0.031 32.448 32.500 -0.035 0.000 0.714 309 K HN 0.498 nan 8.250 nan 0.000 0.440 310 Q N -0.559 119.215 119.800 -0.044 0.000 2.403 310 Q HA -0.026 4.340 4.340 0.044 0.000 0.203 310 Q C 1.129 177.108 176.000 -0.035 0.000 0.932 310 Q CA 0.330 56.113 55.803 -0.032 0.000 0.945 310 Q CB 0.715 29.438 28.738 -0.025 0.000 1.045 310 Q HN 0.368 nan 8.270 nan 0.000 0.511 311 E N -1.015 119.155 120.200 -0.051 0.000 2.306 311 E HA 0.088 4.465 4.350 0.044 0.000 0.201 311 E C 1.062 177.635 176.600 -0.044 0.000 0.874 311 E CA 0.495 56.866 56.400 -0.047 0.000 0.972 311 E CB 0.545 30.209 29.700 -0.059 0.000 0.957 311 E HN 0.076 nan 8.360 nan 0.000 0.492 312 S N -0.930 114.729 115.700 -0.069 0.000 2.670 312 S HA 0.386 4.882 4.470 0.044 0.000 0.241 312 S C 0.081 174.665 174.600 -0.027 0.000 1.077 312 S CA 0.277 58.453 58.200 -0.041 0.000 0.899 312 S CB 1.941 65.107 63.200 -0.056 0.000 0.835 312 S HN 0.451 nan 8.310 nan 0.000 0.481 313 G N 1.441 110.210 108.800 -0.051 0.000 3.226 313 G HA2 0.027 4.014 3.960 0.044 0.000 0.685 313 G HA3 0.027 4.014 3.960 0.044 0.000 0.685 313 G C -1.347 173.534 174.900 -0.032 0.000 1.207 313 G CA -0.841 44.242 45.100 -0.028 0.000 0.877 313 G HN 0.320 nan 8.290 nan 0.000 0.585 314 L N 2.165 123.373 121.223 -0.025 0.000 2.362 314 L HA 0.857 5.223 4.340 0.044 0.000 0.271 314 L C 1.146 178.021 176.870 0.010 0.000 1.002 314 L CA 0.103 54.934 54.840 -0.014 0.000 0.818 314 L CB 1.984 44.026 42.059 -0.027 0.000 1.298 314 L HN 1.003 nan 8.230 nan 0.000 0.420 315 G N 3.869 112.684 108.800 0.025 0.000 2.659 315 G HA2 0.277 4.263 3.960 0.044 0.000 0.197 315 G HA3 0.277 4.263 3.960 0.044 0.000 0.197 315 G C 0.043 174.966 174.900 0.038 0.000 1.099 315 G CA -0.072 45.047 45.100 0.030 0.000 0.759 315 G HN 0.372 nan 8.290 nan 0.000 0.715 316 M N 0.704 120.330 119.600 0.044 0.000 2.484 316 M HA 0.533 5.039 4.480 0.044 0.000 0.289 316 M C -1.870 174.464 176.300 0.056 0.000 1.206 316 M CA -0.478 54.849 55.300 0.045 0.000 0.892 316 M CB 3.167 35.796 32.600 0.048 0.000 1.712 316 M HN -0.120 nan 8.290 nan 0.000 0.462 317 I N 2.566 123.171 120.570 0.058 0.000 2.439 317 I HA 0.450 4.646 4.170 0.044 0.000 0.285 317 I C -0.945 175.228 176.117 0.093 0.000 1.021 317 I CA -0.778 60.588 61.300 0.110 0.000 1.091 317 I CB 1.973 40.051 38.000 0.131 0.000 1.242 317 I HN 0.254 nan 8.210 nan 0.000 0.439 318 V N 7.536 127.528 119.914 0.130 0.000 2.448 318 V HA 0.492 4.639 4.120 0.044 0.000 0.295 318 V C -0.115 176.092 176.094 0.189 0.000 1.025 318 V CA -0.459 61.904 62.300 0.105 0.000 0.859 318 V CB 1.917 33.780 31.823 0.067 0.000 0.988 318 V HN 0.467 nan 8.190 nan 0.000 0.431 319 I N 3.303 123.958 120.570 0.141 0.000 2.382 319 I HA 0.331 4.528 4.170 0.044 0.000 0.286 319 I C -0.325 175.863 176.117 0.119 0.000 1.002 319 I CA -0.499 60.890 61.300 0.148 0.000 1.135 319 I CB 1.703 39.725 38.000 0.035 0.000 1.288 319 I HN 0.481 nan 8.210 nan 0.000 0.448 320 D N 8.157 128.639 120.400 0.137 0.000 2.367 320 D HA 0.041 4.707 4.640 0.044 0.000 0.255 320 D C -0.385 175.996 176.300 0.133 0.000 1.300 320 D CA 0.419 54.514 54.000 0.159 0.000 0.959 320 D CB -0.121 40.776 40.800 0.162 0.000 1.064 320 D HN 0.363 nan 8.370 nan 0.000 0.509 321 Y N 1.035 121.363 120.300 0.047 0.000 2.557 321 Y HA -0.311 4.265 4.550 0.044 0.000 0.045 321 Y C 0.301 176.211 175.900 0.016 0.000 1.743 321 Y CA 0.008 58.127 58.100 0.031 0.000 1.381 321 Y CB -1.052 37.428 38.460 0.034 0.000 2.027 321 Y HN 0.409 nan 8.280 nan 0.000 0.263 322 L N 2.797 124.081 121.223 0.101 0.000 2.093 322 L HA -0.212 4.154 4.340 0.044 0.000 0.208 322 L C 2.156 179.014 176.870 -0.021 0.000 1.085 322 L CA 1.713 56.558 54.840 0.009 0.000 0.755 322 L CB -0.253 41.829 42.059 0.038 0.000 0.904 322 L HN 0.892 nan 8.230 nan 0.000 0.435 323 Q N -0.308 119.537 119.800 0.075 0.000 2.500 323 Q HA -0.127 4.240 4.340 0.044 0.000 0.213 323 Q C 1.895 177.858 176.000 -0.061 0.000 0.974 323 Q CA 0.988 56.835 55.803 0.074 0.000 0.918 323 Q CB -0.149 28.734 28.738 0.240 0.000 0.980 323 Q HN 0.570 nan 8.270 nan 0.000 0.505 324 L N 0.003 121.062 121.223 -0.274 0.000 2.463 324 L HA 0.202 4.568 4.340 0.044 0.000 0.219 324 L C 0.701 177.468 176.870 -0.172 0.000 1.088 324 L CA -0.200 54.466 54.840 -0.289 0.000 0.849 324 L CB 0.260 41.998 42.059 -0.535 0.000 1.012 324 L HN 0.085 nan 8.230 nan 0.000 0.468 325 I N 1.772 122.252 120.570 -0.150 0.000 2.662 325 I HA -0.092 4.104 4.170 0.044 0.000 0.285 325 I C 0.683 176.753 176.117 -0.078 0.000 1.161 325 I CA 0.214 61.447 61.300 -0.112 0.000 1.415 325 I CB 0.369 38.301 38.000 -0.112 0.000 1.385 325 I HN 0.289 nan 8.210 nan 0.000 0.552 326 Q N 5.855 125.616 119.800 -0.066 0.000 2.260 326 Q HA 0.574 4.941 4.340 0.044 0.000 0.242 326 Q C 0.340 176.314 176.000 -0.044 0.000 0.932 326 Q CA -0.804 54.971 55.803 -0.046 0.000 0.891 326 Q CB 1.314 30.031 28.738 -0.036 0.000 1.222 326 Q HN 0.675 nan 8.270 nan 0.000 0.453 327 G N 0.494 109.274 108.800 -0.034 0.000 2.516 327 G HA2 0.139 4.125 3.960 0.044 0.000 0.276 327 G HA3 0.139 4.125 3.960 0.044 0.000 0.276 327 G C 0.556 175.439 174.900 -0.029 0.000 1.390 327 G CA -0.236 44.846 45.100 -0.031 0.000 1.050 327 G HN 0.834 nan 8.290 nan 0.000 0.519 328 S N -1.246 114.439 115.700 -0.025 0.000 2.603 328 S HA 0.199 4.696 4.470 0.044 0.000 0.220 328 S C 1.457 176.047 174.600 -0.017 0.000 0.967 328 S CA 0.500 58.687 58.200 -0.022 0.000 0.920 328 S CB -0.096 63.092 63.200 -0.021 0.000 0.773 328 S HN 0.831 nan 8.310 nan 0.000 0.529 329 G N 1.523 110.313 108.800 -0.015 0.000 2.873 329 G HA2 0.566 4.553 3.960 0.044 0.000 0.170 329 G HA3 0.566 4.553 3.960 0.044 0.000 0.170 329 G C 0.077 174.971 174.900 -0.011 0.000 1.608 329 G CA -0.580 44.513 45.100 -0.012 0.000 1.084 329 G HN 0.274 nan 8.290 nan 0.000 0.563 339 V N 1.207 121.117 119.914 -0.007 0.000 2.667 339 V HA -0.081 4.065 4.120 0.044 0.000 0.252 339 V C 1.719 177.808 176.094 -0.008 0.000 1.065 339 V CA 2.558 64.855 62.300 -0.006 0.000 1.083 339 V CB -0.109 31.717 31.823 0.005 0.000 0.692 339 V HN 0.384 nan 8.190 nan 0.000 0.468 340 S N 0.070 115.766 115.700 -0.007 0.000 2.355 340 S HA -0.179 4.318 4.470 0.044 0.000 0.222 340 S C 1.738 176.329 174.600 -0.014 0.000 1.031 340 S CA 1.791 59.986 58.200 -0.008 0.000 0.993 340 S CB -0.282 62.914 63.200 -0.006 0.000 0.859 340 S HN 0.769 nan 8.310 nan 0.000 0.453 341 E N 0.797 120.987 120.200 -0.016 0.000 2.110 341 E HA -0.093 4.284 4.350 0.044 0.000 0.193 341 E C 1.947 178.530 176.600 -0.029 0.000 0.988 341 E CA 0.979 57.366 56.400 -0.021 0.000 0.804 341 E CB -0.275 29.413 29.700 -0.020 0.000 0.745 341 E HN 0.477 nan 8.360 nan 0.000 0.458 342 I N 0.566 121.117 120.570 -0.031 0.000 2.202 342 I HA -0.262 3.935 4.170 0.044 0.000 0.242 342 I C 2.679 178.770 176.117 -0.043 0.000 1.091 342 I CA 0.809 62.083 61.300 -0.043 0.000 1.368 342 I CB -0.277 37.695 38.000 -0.046 0.000 1.058 342 I HN 0.077 nan 8.210 nan 0.000 0.410 343 S N 0.745 116.426 115.700 -0.032 0.000 2.359 343 S HA -0.251 4.246 4.470 0.044 0.000 0.224 343 S C 2.266 176.848 174.600 -0.031 0.000 1.035 343 S CA 1.541 59.723 58.200 -0.029 0.000 1.018 343 S CB -0.270 62.918 63.200 -0.019 0.000 0.876 343 S HN 0.301 nan 8.310 nan 0.000 0.448 344 R N 0.035 120.519 120.500 -0.027 0.000 2.120 344 R HA 0.003 4.369 4.340 0.044 0.000 0.234 344 R C 2.560 178.842 176.300 -0.030 0.000 1.123 344 R CA 1.448 57.533 56.100 -0.025 0.000 0.975 344 R CB -0.503 29.785 30.300 -0.020 0.000 0.866 344 R HN 0.447 nan 8.270 nan 0.000 0.446 345 S N -0.016 115.662 115.700 -0.036 0.000 2.414 345 S HA 0.058 4.554 4.470 0.044 0.000 0.227 345 S C 1.780 176.350 174.600 -0.050 0.000 1.022 345 S CA 0.420 58.595 58.200 -0.042 0.000 0.958 345 S CB 0.043 63.214 63.200 -0.048 0.000 0.797 345 S HN 0.291 nan 8.310 nan 0.000 0.493 346 L N 0.927 122.118 121.223 -0.055 0.000 2.156 346 L HA -0.016 4.350 4.340 0.044 0.000 0.208 346 L C 2.511 179.354 176.870 -0.046 0.000 1.095 346 L CA 1.154 55.958 54.840 -0.060 0.000 0.770 346 L CB -0.366 41.653 42.059 -0.065 0.000 0.914 346 L HN 0.243 nan 8.230 nan 0.000 0.439 347 K N 0.920 121.297 120.400 -0.038 0.000 2.097 347 K HA -0.079 4.267 4.320 0.044 0.000 0.205 347 K C 1.998 178.582 176.600 -0.027 0.000 1.050 347 K CA 1.516 57.785 56.287 -0.031 0.000 0.938 347 K CB -0.262 32.222 32.500 -0.026 0.000 0.718 347 K HN 0.168 nan 8.250 nan 0.000 0.442 348 A N 0.652 123.456 122.820 -0.028 0.000 1.972 348 A HA -0.077 4.269 4.320 0.044 0.000 0.219 348 A C 2.079 179.648 177.584 -0.025 0.000 1.169 348 A CA 1.510 53.532 52.037 -0.025 0.000 0.635 348 A CB -0.671 18.313 19.000 -0.025 0.000 0.810 348 A HN 0.387 nan 8.150 nan 0.000 0.446 349 L N -0.310 120.893 121.223 -0.032 0.000 2.093 349 L HA -0.017 4.350 4.340 0.044 0.000 0.208 349 L C 2.552 179.410 176.870 -0.021 0.000 1.085 349 L CA 2.146 56.967 54.840 -0.031 0.000 0.755 349 L CB -0.712 41.319 42.059 -0.046 0.000 0.904 349 L HN 0.305 nan 8.230 nan 0.000 0.435 350 A N -0.398 122.409 122.820 -0.022 0.000 1.898 350 A HA -0.174 4.172 4.320 0.044 0.000 0.216 350 A C 2.451 180.029 177.584 -0.010 0.000 1.181 350 A CA 1.602 53.629 52.037 -0.015 0.000 0.620 350 A CB -0.517 18.471 19.000 -0.020 0.000 0.819 350 A HN 0.490 nan 8.150 nan 0.000 0.442 351 R N -0.760 119.733 120.500 -0.012 0.000 2.092 351 R HA -0.115 4.252 4.340 0.044 0.000 0.231 351 R C 2.309 178.604 176.300 -0.009 0.000 1.119 351 R CA 1.386 57.480 56.100 -0.009 0.000 0.970 351 R CB -0.246 30.047 30.300 -0.011 0.000 0.864 351 R HN 0.776 nan 8.270 nan 0.000 0.440 352 E N 0.580 120.773 120.200 -0.011 0.000 2.047 352 E HA -0.167 4.210 4.350 0.044 0.000 0.191 352 E C 1.252 177.847 176.600 -0.008 0.000 0.987 352 E CA 1.021 57.414 56.400 -0.011 0.000 0.799 352 E CB 0.178 29.870 29.700 -0.013 0.000 0.752 352 E HN 0.106 nan 8.360 nan 0.000 0.449 353 L N 1.274 122.493 121.223 -0.006 0.000 2.591 353 L HA 0.088 4.454 4.340 0.044 0.000 0.228 353 L C -0.081 176.789 176.870 -0.000 0.000 1.133 353 L CA 0.636 55.474 54.840 -0.003 0.000 0.880 353 L CB -0.190 41.868 42.059 -0.000 0.000 1.033 353 L HN 0.091 nan 8.230 nan 0.000 0.450 354 E N -0.696 119.504 120.200 -0.000 0.000 2.210 354 E HA -0.191 4.185 4.350 0.044 0.000 0.201 354 E C -0.688 175.917 176.600 0.009 0.000 1.339 354 E CA 0.012 56.413 56.400 0.003 0.000 0.699 354 E CB -1.222 28.480 29.700 0.003 0.000 1.126 354 E HN 0.104 nan 8.360 nan 0.000 0.355 355 V N 0.992 120.912 119.914 0.009 0.000 2.851 355 V HA 0.356 4.502 4.120 0.044 0.000 0.307 355 V C -2.155 173.947 176.094 0.012 0.000 1.129 355 V CA -1.755 60.554 62.300 0.016 0.000 0.932 355 V CB 2.461 34.294 31.823 0.017 0.000 1.024 355 V HN 0.065 nan 8.190 nan 0.000 0.426 356 P HA 0.143 nan 4.420 nan 0.000 0.271 356 P C -0.731 176.551 177.300 -0.029 0.000 1.233 356 P CA 0.199 63.300 63.100 0.001 0.000 0.764 356 P CB 0.930 32.655 31.700 0.042 0.000 0.825 357 V N 6.363 126.245 119.914 -0.053 0.000 2.347 357 V HA 0.290 4.437 4.120 0.044 0.000 0.280 357 V C 0.709 176.741 176.094 -0.103 0.000 1.021 357 V CA -0.536 61.733 62.300 -0.052 0.000 0.847 357 V CB 1.054 32.854 31.823 -0.037 0.000 0.990 357 V HN 0.397 nan 8.190 nan 0.000 0.444 358 I N 4.763 125.270 120.570 -0.105 0.000 2.291 358 I HA 0.569 4.765 4.170 0.044 0.000 0.290 358 I C 0.526 176.611 176.117 -0.054 0.000 1.050 358 I CA -0.152 61.063 61.300 -0.140 0.000 1.245 358 I CB 1.233 39.123 38.000 -0.183 0.000 1.405 358 I HN 0.654 nan 8.210 nan 0.000 0.478 359 A N 8.104 130.893 122.820 -0.053 0.000 2.258 359 A HA 0.673 5.020 4.320 0.044 0.000 0.316 359 A C -0.342 177.250 177.584 0.014 0.000 1.279 359 A CA -0.526 51.504 52.037 -0.011 0.000 0.876 359 A CB 0.524 19.508 19.000 -0.026 0.000 1.170 359 A HN 0.691 nan 8.150 nan 0.000 0.520 360 L N 1.867 123.130 121.223 0.066 0.000 2.439 360 L HA 0.461 4.828 4.340 0.044 0.000 0.269 360 L C 0.867 177.812 176.870 0.126 0.000 1.179 360 L CA 0.067 54.967 54.840 0.100 0.000 0.828 360 L CB 1.353 43.503 42.059 0.152 0.000 1.106 360 L HN 0.697 nan 8.230 nan 0.000 0.467 361 S N 1.418 117.176 115.700 0.097 0.000 2.595 361 S HA 0.442 4.939 4.470 0.044 0.000 0.281 361 S C -1.120 173.516 174.600 0.061 0.000 1.117 361 S CA -0.664 57.600 58.200 0.106 0.000 0.873 361 S CB 1.980 65.224 63.200 0.073 0.000 1.108 361 S HN 0.611 nan 8.310 nan 0.000 0.477 362 Q N 2.239 122.066 119.800 0.046 0.000 2.316 362 Q HA 0.601 4.967 4.340 0.044 0.000 0.264 362 Q C -1.244 174.766 176.000 0.015 0.000 0.987 362 Q CA -0.595 55.189 55.803 -0.031 0.000 0.852 362 Q CB 1.254 29.899 28.738 -0.154 0.000 1.287 362 Q HN 0.694 nan 8.270 nan 0.000 0.448 363 L N 2.293 123.523 121.223 0.011 0.000 2.417 363 L HA 0.308 4.675 4.340 0.044 0.000 0.268 363 L C 0.500 177.365 176.870 -0.008 0.000 1.158 363 L CA -0.376 54.473 54.840 0.015 0.000 0.819 363 L CB 1.083 43.141 42.059 -0.002 0.000 1.112 363 L HN 0.749 nan 8.230 nan 0.000 0.458 364 S N 1.929 117.624 115.700 -0.008 0.000 2.608 364 S HA 0.188 4.684 4.470 0.044 0.000 0.261 364 S C 0.532 175.117 174.600 -0.025 0.000 1.314 364 S CA -0.593 57.599 58.200 -0.013 0.000 0.992 364 S CB 0.534 63.728 63.200 -0.010 0.000 0.935 364 S HN 0.570 nan 8.310 nan 0.000 0.564 365 R N 0.693 121.181 120.500 -0.021 0.000 3.192 365 R HA 0.227 4.594 4.340 0.044 0.000 0.264 365 R C 0.875 177.159 176.300 -0.027 0.000 1.464 365 R CA -0.012 56.075 56.100 -0.023 0.000 1.309 365 R CB -0.432 29.858 30.300 -0.017 0.000 1.283 365 R HN 0.584 nan 8.270 nan 0.000 0.584 366 S N -0.569 115.109 115.700 -0.036 0.000 2.439 366 S HA -0.043 4.454 4.470 0.044 0.000 0.224 366 S C 1.947 176.515 174.600 -0.053 0.000 1.029 366 S CA 0.335 58.510 58.200 -0.043 0.000 0.946 366 S CB 0.294 63.465 63.200 -0.049 0.000 0.797 366 S HN 0.148 nan 8.310 nan 0.000 0.504 367 V N 1.980 121.855 119.914 -0.064 0.000 2.332 367 V HA -0.172 3.974 4.120 0.044 0.000 0.248 367 V C 1.201 177.276 176.094 -0.032 0.000 1.055 367 V CA 1.456 63.716 62.300 -0.066 0.000 1.038 367 V CB -0.661 31.123 31.823 -0.065 0.000 0.651 367 V HN 0.475 nan 8.190 nan 0.000 0.450 375 P HA 0.190 nan 4.420 nan 0.000 0.269 375 P C -0.571 176.309 177.300 -0.699 0.000 1.215 375 P CA -0.111 62.658 63.100 -0.553 0.000 0.780 375 P CB 0.791 32.095 31.700 -0.660 0.000 0.898 376 M N -0.389 118.782 119.600 -0.715 0.000 2.948 376 M HA 0.405 4.912 4.480 0.044 0.000 0.278 376 M C 0.694 176.792 176.300 -0.336 0.000 1.293 376 M CA -1.035 53.981 55.300 -0.473 0.000 0.777 376 M CB 0.934 33.406 32.600 -0.212 0.000 1.713 376 M HN -0.132 nan 8.290 nan 0.000 0.444 377 M N 0.841 120.448 119.600 0.010 0.000 2.213 377 M HA -0.066 4.441 4.480 0.044 0.000 0.263 377 M C 2.101 178.442 176.300 0.069 0.000 1.062 377 M CA 2.247 57.643 55.300 0.159 0.000 1.105 377 M CB -1.470 31.207 32.600 0.129 0.000 1.385 377 M HN 0.971 nan 8.290 nan 0.000 0.417 378 S N -0.275 115.420 115.700 -0.008 0.000 2.447 378 S HA -0.111 4.385 4.470 0.044 0.000 0.233 378 S C 1.240 175.825 174.600 -0.026 0.000 1.006 378 S CA 0.967 59.158 58.200 -0.016 0.000 0.957 378 S CB -0.422 62.759 63.200 -0.033 0.000 0.773 378 S HN 0.387 nan 8.310 nan 0.000 0.507 379 D N 2.060 122.421 120.400 -0.065 0.000 2.312 379 D HA 0.073 4.739 4.640 0.044 0.000 0.211 379 D C 1.596 177.900 176.300 0.006 0.000 0.964 379 D CA 0.917 54.876 54.000 -0.069 0.000 0.877 379 D CB -0.123 40.574 40.800 -0.172 0.000 0.924 379 D HN 0.785 nan 8.370 nan 0.000 0.515 380 I N -3.018 117.593 120.570 0.068 0.000 4.154 380 I HA 0.335 4.532 4.170 0.044 0.000 0.334 380 I C 1.780 177.936 176.117 0.065 0.000 1.371 380 I CA -0.315 61.042 61.300 0.096 0.000 1.110 380 I CB 0.539 38.641 38.000 0.170 0.000 1.085 380 I HN -0.294 nan 8.210 nan 0.000 0.398 381 R N 1.968 122.497 120.500 0.048 0.000 2.173 381 R HA 0.084 4.450 4.340 0.044 0.000 0.208 381 R C 1.829 178.140 176.300 0.019 0.000 1.035 381 R CA 1.116 57.235 56.100 0.032 0.000 1.004 381 R CB -0.177 30.139 30.300 0.027 0.000 0.917 381 R HN 0.347 nan 8.270 nan 0.000 0.462 382 E N -0.467 119.741 120.200 0.014 0.000 2.347 382 E HA 0.019 4.395 4.350 0.044 0.000 0.196 382 E C 0.151 176.759 176.600 0.014 0.000 1.008 382 E CA 0.625 57.030 56.400 0.009 0.000 0.852 382 E CB 0.228 29.930 29.700 0.002 0.000 0.783 382 E HN 0.062 nan 8.360 nan 0.000 0.505 383 S N 0.532 116.245 115.700 0.022 0.000 2.751 383 S HA 0.324 4.820 4.470 0.044 0.000 0.247 383 S C 0.544 175.161 174.600 0.027 0.000 1.103 383 S CA -0.147 58.069 58.200 0.026 0.000 1.090 383 S CB 1.026 64.246 63.200 0.033 0.000 0.928 383 S HN 0.284 nan 8.310 nan 0.000 0.502 384 G N 1.326 110.140 108.800 0.023 0.000 2.486 384 G HA2 0.270 4.257 3.960 0.044 0.000 0.272 384 G HA3 0.270 4.257 3.960 0.044 0.000 0.272 384 G C 0.185 175.092 174.900 0.012 0.000 1.426 384 G CA -0.333 44.779 45.100 0.020 0.000 1.058 384 G HN 0.356 nan 8.290 nan 0.000 0.531 385 S N -0.484 115.220 115.700 0.007 0.000 2.979 385 S HA 0.184 4.680 4.470 0.044 0.000 0.210 385 S C 1.724 176.327 174.600 0.005 0.000 1.364 385 S CA -0.639 57.565 58.200 0.007 0.000 1.208 385 S CB -0.915 62.287 63.200 0.003 0.000 1.167 385 S HN 0.417 nan 8.310 nan 0.000 0.519 386 I N 0.276 120.851 120.570 0.008 0.000 2.614 386 I HA -0.087 4.109 4.170 0.044 0.000 0.258 386 I C 2.340 178.456 176.117 -0.002 0.000 1.189 386 I CA 0.855 62.156 61.300 0.001 0.000 1.462 386 I CB -0.278 37.725 38.000 0.006 0.000 1.092 386 I HN 0.480 nan 8.210 nan 0.000 0.442 387 E N 1.304 121.509 120.200 0.009 0.000 2.097 387 E HA -0.304 4.072 4.350 0.044 0.000 0.196 387 E C 2.197 178.797 176.600 0.000 0.000 1.000 387 E CA 1.696 58.102 56.400 0.011 0.000 0.804 387 E CB 0.092 29.808 29.700 0.026 0.000 0.740 387 E HN 0.508 nan 8.360 nan 0.000 0.454 388 Q N 0.211 120.011 119.800 -0.000 0.000 2.033 388 Q HA -0.100 4.266 4.340 0.044 0.000 0.196 388 Q C 1.852 177.846 176.000 -0.009 0.000 0.970 388 Q CA 1.562 57.363 55.803 -0.003 0.000 0.828 388 Q CB 0.150 28.887 28.738 -0.002 0.000 0.895 388 Q HN 0.285 nan 8.270 nan 0.000 0.440 389 D N 0.724 121.116 120.400 -0.012 0.000 2.149 389 D HA -0.088 4.579 4.640 0.044 0.000 0.198 389 D C 0.085 176.372 176.300 -0.022 0.000 0.990 389 D CA 1.040 55.030 54.000 -0.017 0.000 0.839 389 D CB -0.250 40.539 40.800 -0.019 0.000 0.948 389 D HN 0.230 nan 8.370 nan 0.000 0.460 390 A N 1.592 124.396 122.820 -0.027 0.000 2.404 390 A HA 0.148 4.494 4.320 0.044 0.000 0.273 390 A C 0.396 177.962 177.584 -0.030 0.000 1.144 390 A CA -0.461 51.553 52.037 -0.038 0.000 0.806 390 A CB 0.304 19.272 19.000 -0.054 0.000 1.080 390 A HN -0.006 nan 8.150 nan 0.000 0.509 391 D N 1.414 121.799 120.400 -0.025 0.000 2.349 391 D HA 0.159 4.825 4.640 0.044 0.000 0.224 391 D C 0.122 176.416 176.300 -0.011 0.000 1.029 391 D CA 0.333 54.325 54.000 -0.013 0.000 0.879 391 D CB -0.019 40.779 40.800 -0.005 0.000 0.906 391 D HN 0.419 nan 8.370 nan 0.000 0.528 392 I N -0.189 120.364 120.570 -0.029 0.000 2.651 392 I HA 0.260 4.456 4.170 0.044 0.000 0.287 392 I C -2.024 174.042 176.117 -0.086 0.000 1.244 392 I CA -0.846 60.436 61.300 -0.030 0.000 1.061 392 I CB 1.741 39.755 38.000 0.023 0.000 1.286 392 I HN -0.308 nan 8.210 nan 0.000 0.434 393 V N 6.914 126.749 119.914 -0.131 0.000 2.448 393 V HA 0.882 5.028 4.120 0.044 0.000 0.295 393 V C 0.124 175.986 176.094 -0.387 0.000 1.025 393 V CA -0.343 61.794 62.300 -0.272 0.000 0.859 393 V CB 1.383 33.026 31.823 -0.301 0.000 0.988 393 V HN 0.799 nan 8.190 nan 0.000 0.431 394 A N 4.900 127.455 122.820 -0.442 0.000 2.355 394 A HA 0.940 5.286 4.320 0.044 0.000 0.317 394 A C -1.151 176.109 177.584 -0.541 0.000 1.094 394 A CA -0.419 51.388 52.037 -0.384 0.000 0.764 394 A CB 1.012 19.940 19.000 -0.120 0.000 1.230 394 A HN 0.632 nan 8.150 nan 0.000 0.448 395 F N 0.867 120.773 119.950 -0.073 0.000 2.507 395 F HA 0.625 5.179 4.527 0.044 0.000 0.327 395 F C 0.024 175.738 175.800 -0.143 0.000 1.068 395 F CA -0.745 57.202 58.000 -0.090 0.000 0.965 395 F CB 1.886 40.850 39.000 -0.060 0.000 1.192 395 F HN 0.303 nan 8.300 nan 0.000 0.476 396 L N 2.737 124.001 121.223 0.068 0.000 2.333 396 L HA 0.472 4.839 4.340 0.044 0.000 0.280 396 L C -1.217 175.697 176.870 0.073 0.000 1.004 396 L CA -0.810 53.992 54.840 -0.064 0.000 0.820 396 L CB 1.732 43.654 42.059 -0.229 0.000 1.247 396 L HN 0.627 nan 8.230 nan 0.000 0.416 410 N N 3.887 122.603 118.700 0.027 0.000 2.455 410 N HA 0.080 4.846 4.740 0.044 0.000 0.258 410 N C 0.070 175.631 175.510 0.085 0.000 1.158 410 N CA -0.214 52.869 53.050 0.054 0.000 0.893 410 N CB 0.436 38.949 38.487 0.043 0.000 1.173 410 N HN 0.477 nan 8.380 nan 0.000 0.503 411 I N 0.351 120.956 120.570 0.060 0.000 2.566 411 I HA 0.349 4.545 4.170 0.044 0.000 0.303 411 I C -0.548 175.605 176.117 0.061 0.000 0.983 411 I CA -0.862 60.483 61.300 0.076 0.000 1.235 411 I CB 1.395 39.428 38.000 0.055 0.000 1.386 411 I HN -0.010 nan 8.210 nan 0.000 0.494 412 I N 5.720 126.351 120.570 0.102 0.000 2.689 412 I HA 0.397 4.593 4.170 0.044 0.000 0.299 412 I C -0.894 175.253 176.117 0.049 0.000 1.059 412 I CA -0.512 60.830 61.300 0.070 0.000 1.055 412 I CB 2.157 40.268 38.000 0.186 0.000 1.243 412 I HN 0.637 nan 8.210 nan 0.000 0.425 413 E N 6.373 126.591 120.200 0.029 0.000 2.183 413 E HA 0.473 4.849 4.350 0.044 0.000 0.271 413 E C -0.991 175.596 176.600 -0.023 0.000 0.919 413 E CA -0.621 55.805 56.400 0.043 0.000 0.781 413 E CB 2.541 32.322 29.700 0.134 0.000 1.140 413 E HN 0.369 nan 8.360 nan 0.000 0.402 414 I N 4.533 125.067 120.570 -0.061 0.000 2.347 414 I HA 0.262 4.458 4.170 0.044 0.000 0.283 414 I C -0.335 175.766 176.117 -0.025 0.000 1.058 414 I CA -0.397 60.829 61.300 -0.124 0.000 1.202 414 I CB 0.392 38.287 38.000 -0.174 0.000 1.386 414 I HN 0.338 nan 8.210 nan 0.000 0.475 415 I N 6.973 127.556 120.570 0.023 0.000 2.308 415 I HA 0.234 4.430 4.170 0.044 0.000 0.293 415 I C 0.225 176.374 176.117 0.054 0.000 1.078 415 I CA -0.188 61.156 61.300 0.073 0.000 1.292 415 I CB 0.486 38.570 38.000 0.140 0.000 1.423 415 I HN 0.443 nan 8.210 nan 0.000 0.493 416 I N 6.417 127.005 120.570 0.030 0.000 2.260 416 I HA 0.138 4.335 4.170 0.044 0.000 0.297 416 I C 1.413 177.542 176.117 0.021 0.000 1.143 416 I CA 0.098 61.402 61.300 0.006 0.000 1.271 416 I CB 0.956 38.974 38.000 0.029 0.000 1.461 416 I HN 0.732 nan 8.210 nan 0.000 0.530 417 A N 5.987 128.815 122.820 0.014 0.000 2.016 417 A HA 0.033 4.379 4.320 0.044 0.000 0.217 417 A C 1.079 178.681 177.584 0.030 0.000 1.162 417 A CA 0.884 52.966 52.037 0.075 0.000 0.662 417 A CB 0.141 19.282 19.000 0.235 0.000 0.812 417 A HN 0.624 nan 8.150 nan 0.000 0.450 418 K N -0.289 120.101 120.400 -0.017 0.000 2.482 418 K HA 0.488 4.835 4.320 0.044 0.000 0.251 418 K C -1.594 175.002 176.600 -0.008 0.000 0.936 418 K CA -0.468 55.813 56.287 -0.010 0.000 0.791 418 K CB 1.347 33.835 32.500 -0.020 0.000 1.213 418 K HN 0.254 nan 8.250 nan 0.000 0.428 419 Q N 3.952 123.755 119.800 0.006 0.000 2.280 419 Q HA 0.259 4.625 4.340 0.044 0.000 0.259 419 Q C -0.229 175.779 176.000 0.013 0.000 0.964 419 Q CA -0.519 55.294 55.803 0.016 0.000 0.844 419 Q CB 1.474 30.228 28.738 0.028 0.000 1.334 419 Q HN 0.706 nan 8.270 nan 0.000 0.423 420 R N 1.733 122.240 120.500 0.012 0.000 2.090 420 R HA 0.012 4.378 4.340 0.044 0.000 0.228 420 R C 0.098 176.402 176.300 0.007 0.000 1.110 420 R CA 0.914 57.018 56.100 0.008 0.000 0.973 420 R CB 0.253 30.557 30.300 0.005 0.000 0.869 420 R HN 0.398 nan 8.270 nan 0.000 0.440 421 N N 0.197 118.903 118.700 0.010 0.000 2.776 421 N HA 0.247 5.014 4.740 0.044 0.000 0.245 421 N C -1.161 174.353 175.510 0.007 0.000 1.121 421 N CA 0.221 53.274 53.050 0.005 0.000 0.852 421 N CB 1.237 39.726 38.487 0.002 0.000 1.142 421 N HN 0.328 nan 8.380 nan 0.000 0.514 422 G N 1.962 110.765 108.800 0.006 0.000 2.369 422 G HA2 0.036 4.022 3.960 0.044 0.000 0.307 422 G HA3 0.036 4.022 3.960 0.044 0.000 0.307 422 G C -3.129 171.777 174.900 0.010 0.000 1.327 422 G CA -0.956 44.149 45.100 0.007 0.000 0.963 422 G HN 0.274 nan 8.290 nan 0.000 0.590 423 P HA 0.517 nan 4.420 nan 0.000 0.274 423 P C -0.607 176.703 177.300 0.017 0.000 1.260 423 P CA -0.252 62.855 63.100 0.012 0.000 0.793 423 P CB 1.250 32.957 31.700 0.011 0.000 1.048 424 V N 0.123 120.048 119.914 0.017 0.000 2.482 424 V HA 0.712 4.859 4.120 0.044 0.000 0.295 424 V C 0.570 176.677 176.094 0.021 0.000 1.026 424 V CA 0.119 62.431 62.300 0.021 0.000 0.856 424 V CB 1.077 32.913 31.823 0.021 0.000 1.001 424 V HN 1.066 nan 8.190 nan 0.000 0.424 425 G N 3.209 112.024 108.800 0.025 0.000 2.494 425 G HA2 0.559 4.545 3.960 0.044 0.000 0.308 425 G HA3 0.559 4.545 3.960 0.044 0.000 0.308 425 G C -1.046 173.871 174.900 0.027 0.000 1.263 425 G CA -0.318 44.796 45.100 0.023 0.000 0.840 425 G HN 0.396 nan 8.290 nan 0.000 0.479 426 T N 0.759 115.328 114.554 0.025 0.000 2.809 426 T HA 0.564 4.940 4.350 0.044 0.000 0.296 426 T C -0.395 174.322 174.700 0.027 0.000 1.015 426 T CA -0.233 61.883 62.100 0.028 0.000 0.954 426 T CB 1.474 70.360 68.868 0.029 0.000 0.950 426 T HN 0.450 nan 8.240 nan 0.000 0.450 427 V N 3.948 123.877 119.914 0.024 0.000 2.509 427 V HA 0.402 4.549 4.120 0.044 0.000 0.284 427 V C 0.141 176.247 176.094 0.019 0.000 1.047 427 V CA -0.611 61.704 62.300 0.026 0.000 0.952 427 V CB 1.622 33.465 31.823 0.032 0.000 0.988 427 V HN 0.786 nan 8.190 nan 0.000 0.469 428 Q N 3.824 123.643 119.800 0.032 0.000 2.333 428 Q HA 0.724 5.091 4.340 0.044 0.000 0.267 428 Q C -1.525 174.506 176.000 0.051 0.000 1.012 428 Q CA -0.454 55.373 55.803 0.039 0.000 0.824 428 Q CB 1.751 30.517 28.738 0.048 0.000 1.290 428 Q HN 0.658 nan 8.270 nan 0.000 0.449 429 L N 1.426 122.688 121.223 0.065 0.000 2.350 429 L HA 0.847 5.213 4.340 0.044 0.000 0.260 429 L C -0.861 176.118 176.870 0.180 0.000 1.015 429 L CA -1.198 53.708 54.840 0.110 0.000 0.821 429 L CB 2.121 44.215 42.059 0.058 0.000 1.370 429 L HN 0.645 nan 8.230 nan 0.000 0.416 430 A N 1.346 124.278 122.820 0.187 0.000 2.292 430 A HA 0.634 4.980 4.320 0.044 0.000 0.319 430 A C -1.272 176.414 177.584 0.169 0.000 1.206 430 A CA -0.235 51.898 52.037 0.160 0.000 0.835 430 A CB 0.672 19.733 19.000 0.101 0.000 1.164 430 A HN 0.483 nan 8.150 nan 0.000 0.505 431 F N 3.084 122.982 119.950 -0.088 0.000 2.436 431 F HA 0.670 5.224 4.527 0.044 0.000 0.340 431 F C -0.537 175.146 175.800 -0.196 0.000 1.113 431 F CA -1.076 56.724 58.000 -0.333 0.000 1.022 431 F CB 1.094 39.795 39.000 -0.498 0.000 1.128 431 F HN 0.430 nan 8.300 nan 0.000 0.466 432 I N 7.657 127.696 120.570 -0.885 0.000 2.328 432 I HA 0.257 4.454 4.170 0.044 0.000 0.287 432 I C 0.729 176.248 176.117 -0.996 0.000 1.012 432 I CA -0.542 60.374 61.300 -0.641 0.000 1.195 432 I CB 1.596 39.472 38.000 -0.207 0.000 1.350 432 I HN 0.684 nan 8.210 nan 0.000 0.464 433 K N 3.487 123.463 120.400 -0.707 0.000 2.097 433 K HA -0.161 4.185 4.320 0.044 0.000 0.206 433 K C 1.286 177.678 176.600 -0.347 0.000 1.049 433 K CA 1.426 57.446 56.287 -0.445 0.000 0.933 433 K CB 0.099 32.530 32.500 -0.116 0.000 0.717 433 K HN 0.536 nan 8.250 nan 0.000 0.442 434 E N -0.183 119.763 120.200 -0.423 0.000 2.150 434 E HA -0.152 4.225 4.350 0.044 0.000 0.193 434 E C 1.032 177.299 176.600 -0.556 0.000 0.985 434 E CA 1.321 57.401 56.400 -0.534 0.000 0.814 434 E CB -0.048 29.185 29.700 -0.778 0.000 0.752 434 E HN 0.464 nan 8.360 nan 0.000 0.466 435 Y N -1.240 118.949 120.300 -0.185 0.000 2.481 435 Y HA 0.259 4.835 4.550 0.044 0.000 0.247 435 Y C 0.327 176.142 175.900 -0.141 0.000 1.151 435 Y CA -0.333 57.684 58.100 -0.138 0.000 1.238 435 Y CB 0.338 38.725 38.460 -0.121 0.000 1.179 435 Y HN -0.123 nan 8.280 nan 0.000 0.524 436 N N 1.508 120.122 118.700 -0.143 0.000 2.738 436 N HA -0.215 4.551 4.740 0.044 0.000 0.249 436 N C -0.938 174.561 175.510 -0.019 0.000 1.047 436 N CA 0.522 53.520 53.050 -0.086 0.000 0.707 436 N CB -0.594 37.948 38.487 0.091 0.000 0.937 436 N HN 0.314 nan 8.380 nan 0.000 0.545 437 K N 0.220 120.477 120.400 -0.237 0.000 2.318 437 K HA 0.460 4.806 4.320 0.044 0.000 0.249 437 K C -0.864 175.661 176.600 -0.125 0.000 0.942 437 K CA -0.632 55.644 56.287 -0.018 0.000 0.808 437 K CB 0.941 33.465 32.500 0.040 0.000 1.189 437 K HN 0.006 nan 8.250 nan 0.000 0.428 438 F N 1.558 121.691 119.950 0.306 0.000 2.427 438 F HA 0.369 4.922 4.527 0.044 0.000 0.346 438 F C 0.054 176.060 175.800 0.343 0.000 1.120 438 F CA -0.714 57.463 58.000 0.294 0.000 1.033 438 F CB 1.550 40.661 39.000 0.185 0.000 1.126 438 F HN 0.009 nan 8.300 nan 0.000 0.462 439 V N 2.480 122.616 119.914 0.371 0.000 3.046 439 V HA 0.411 4.557 4.120 0.044 0.000 0.316 439 V C -0.057 176.209 176.094 0.287 0.000 1.104 439 V CA -1.259 61.235 62.300 0.323 0.000 1.006 439 V CB 1.875 33.799 31.823 0.168 0.000 1.058 439 V HN 0.610 nan 8.190 nan 0.000 0.440 440 N N 0.616 119.477 118.700 0.268 0.000 2.229 440 N HA 0.434 5.201 4.740 0.044 0.000 0.242 440 N C -0.459 175.132 175.510 0.135 0.000 1.327 440 N CA -0.108 53.067 53.050 0.209 0.000 0.896 440 N CB 0.269 38.859 38.487 0.172 0.000 1.129 440 N HN 0.541 nan 8.380 nan 0.000 0.490 441 L N 0.000 121.287 121.223 0.106 0.000 2.949 441 L HA 0.000 4.366 4.340 0.044 0.000 0.249 441 L CA 0.000 54.887 54.840 0.079 0.000 0.813 441 L CB 0.000 42.103 42.059 0.074 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502