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 3a9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE REWKIIDSTL REGEQFEKAN FSTQDKVEIA KALDEFGIEY IEVTTPVASP DATA SEQUENCE QSRKDAEVLA SLGLKAKVVT HIQCRLDAAK VAVETGVQGI DLLFGTSKYL DATA SEQUENCE XXXXXXDIPR IIEEAKEVIA YIREAAPHVE VRFSAEDTFR SEEQDLLAVY DATA SEQUENCE EAVAPYVDRV GLADTVGVAT PRQVYALVRE VRRVVGPRVD IEFHGHNDTG DATA SEQUENCE CAIANAYEAI EAGATHVDTT ILGIGERNGI TPLGGFLARM YTLQPEYVRR DATA SEQUENCE KYKLEMLPEL DRMVARMVGV EIPFNNYITG ETAFSHKAGM HLKAIYINPE DATA SEQUENCE AYEPYPPEVF GVKXXXXXXX XXXXXXXXXX XXXXXGLHYG EEELHRVTQH DATA SEQUENCE IKALADRGQL TLEELDRILR EWITA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.025 0.000 0.893 2 R CA 0.000 56.131 56.100 0.052 0.000 0.921 2 R CB 0.000 30.385 30.300 0.142 0.000 0.687 3 E N 3.092 123.262 120.200 -0.049 0.000 2.222 3 E HA 0.628 4.988 4.350 0.017 0.000 0.267 3 E C -0.400 176.266 176.600 0.110 0.000 0.963 3 E CA -0.665 55.610 56.400 -0.208 0.000 0.837 3 E CB 2.056 31.594 29.700 -0.269 0.000 1.183 3 E HN 0.457 nan 8.360 nan 0.000 0.403 4 W N 0.073 121.474 121.300 0.167 0.000 3.057 4 W HA 0.528 5.198 4.660 0.017 0.000 0.328 4 W C -1.560 175.049 176.519 0.151 0.000 1.232 4 W CA -0.802 56.616 57.345 0.120 0.000 1.187 4 W CB 0.605 30.181 29.460 0.193 0.000 1.417 4 W HN 0.321 nan 8.180 nan 0.000 0.569 5 K N 1.010 121.642 120.400 0.387 0.000 2.443 5 K HA 0.679 5.010 4.320 0.017 0.000 0.251 5 K C -1.016 175.884 176.600 0.500 0.000 0.972 5 K CA -1.027 55.464 56.287 0.341 0.000 0.833 5 K CB 3.187 35.745 32.500 0.096 0.000 1.317 5 K HN 0.383 nan 8.250 nan 0.000 0.441 6 I N 2.524 123.416 120.570 0.536 0.000 2.392 6 I HA 0.329 4.509 4.170 0.017 0.000 0.295 6 I C -0.385 175.936 176.117 0.341 0.000 0.985 6 I CA -0.705 60.822 61.300 0.378 0.000 1.221 6 I CB 1.229 39.423 38.000 0.323 0.000 1.366 6 I HN 0.345 nan 8.210 nan 0.000 0.467 7 I N 5.037 125.740 120.570 0.222 0.000 2.307 7 I HA 0.141 4.322 4.170 0.017 0.000 0.287 7 I C -0.092 176.089 176.117 0.107 0.000 1.054 7 I CA -0.384 61.039 61.300 0.204 0.000 1.218 7 I CB 0.790 38.858 38.000 0.114 0.000 1.398 7 I HN 0.572 nan 8.210 nan 0.000 0.475 8 D N 3.812 124.277 120.400 0.107 0.000 2.389 8 D HA 0.043 4.693 4.640 0.017 0.000 0.247 8 D C 0.569 176.888 176.300 0.031 0.000 1.128 8 D CA 0.264 54.281 54.000 0.029 0.000 0.884 8 D CB 1.054 41.855 40.800 0.001 0.000 1.194 8 D HN 0.381 nan 8.370 nan 0.000 0.441 9 S N 1.558 117.259 115.700 0.002 0.000 2.855 9 S HA 0.090 4.570 4.470 0.017 0.000 0.249 9 S C 1.170 175.783 174.600 0.021 0.000 1.033 9 S CA -0.349 57.867 58.200 0.026 0.000 1.038 9 S CB 0.107 63.333 63.200 0.044 0.000 0.960 9 S HN 0.598 nan 8.310 nan 0.000 0.548 10 T N 1.957 116.501 114.554 -0.017 0.000 2.881 10 T HA 0.046 4.406 4.350 0.017 0.000 0.270 10 T C 1.124 175.835 174.700 0.019 0.000 1.068 10 T CA 0.978 63.066 62.100 -0.020 0.000 1.131 10 T CB -0.136 68.666 68.868 -0.111 0.000 0.871 10 T HN 0.410 nan 8.240 nan 0.000 0.479 11 L N -0.107 121.115 121.223 -0.001 0.000 2.700 11 L HA 0.385 4.735 4.340 0.017 0.000 0.234 11 L C 2.031 178.966 176.870 0.108 0.000 1.156 11 L CA -0.135 54.726 54.840 0.035 0.000 0.946 11 L CB 0.014 42.057 42.059 -0.028 0.000 1.216 11 L HN 0.026 nan 8.230 nan 0.000 0.493 12 R N 0.419 120.987 120.500 0.113 0.000 3.815 12 R HA 0.025 4.375 4.340 0.017 0.000 0.133 12 R C 1.666 178.037 176.300 0.118 0.000 1.740 12 R CA 0.504 56.680 56.100 0.127 0.000 1.270 12 R CB -0.052 30.315 30.300 0.111 0.000 1.340 12 R HN 0.022 nan 8.270 nan 0.000 0.449 13 E N 0.388 120.645 120.200 0.094 0.000 2.097 13 E HA -0.100 4.260 4.350 0.017 0.000 0.196 13 E C 1.614 178.297 176.600 0.138 0.000 1.000 13 E CA 2.200 58.667 56.400 0.112 0.000 0.804 13 E CB -0.803 28.961 29.700 0.107 0.000 0.740 13 E HN 0.592 nan 8.360 nan 0.000 0.454 14 G N 0.084 108.973 108.800 0.148 0.000 2.470 14 G HA2 -0.264 3.706 3.960 0.017 0.000 0.220 14 G HA3 -0.264 3.706 3.960 0.017 0.000 0.220 14 G C 1.217 176.301 174.900 0.307 0.000 1.121 14 G CA 0.765 46.001 45.100 0.227 0.000 0.766 14 G HN 0.348 nan 8.290 nan 0.000 0.553 15 E N 0.029 120.387 120.200 0.264 0.000 2.358 15 E HA -0.050 4.311 4.350 0.017 0.000 0.195 15 E C 2.210 178.889 176.600 0.132 0.000 1.010 15 E CA 0.305 56.828 56.400 0.205 0.000 0.856 15 E CB 0.071 29.887 29.700 0.193 0.000 0.795 15 E HN 0.392 nan 8.360 nan 0.000 0.504 16 Q N -0.147 119.743 119.800 0.150 0.000 2.432 16 Q HA -0.009 4.342 4.340 0.017 0.000 0.205 16 Q C 0.511 176.594 176.000 0.139 0.000 0.945 16 Q CA 0.124 55.998 55.803 0.119 0.000 0.924 16 Q CB -0.205 28.610 28.738 0.128 0.000 1.016 16 Q HN 0.171 nan 8.270 nan 0.000 0.503 17 F N 2.612 122.573 119.950 0.018 0.000 2.572 17 F HA -0.059 4.473 4.527 0.009 0.000 0.370 17 F C 1.688 177.467 175.800 -0.034 0.000 1.103 17 F CA -0.259 57.739 58.000 -0.003 0.000 1.286 17 F CB 0.636 39.634 39.000 -0.004 0.000 1.105 17 F HN 0.041 nan 8.300 nan 0.000 0.583 18 E N 3.905 123.657 120.200 -0.747 0.000 2.097 18 E HA -0.269 4.092 4.350 0.017 0.000 0.196 18 E C 1.210 177.480 176.600 -0.550 0.000 1.000 18 E CA 2.010 58.073 56.400 -0.562 0.000 0.804 18 E CB 0.089 29.480 29.700 -0.514 0.000 0.740 18 E HN 0.756 nan 8.360 nan 0.000 0.454 19 K N -0.356 119.517 120.400 -0.879 0.000 2.374 19 K HA 0.222 4.552 4.320 0.017 0.000 0.196 19 K C 0.065 176.533 176.600 -0.220 0.000 1.023 19 K CA 0.079 56.109 56.287 -0.429 0.000 1.103 19 K CB 0.927 33.241 32.500 -0.310 0.000 0.848 19 K HN 0.028 nan 8.250 nan 0.000 0.528 20 A N 1.906 124.619 122.820 -0.178 0.000 2.409 20 A HA 0.232 4.563 4.320 0.017 0.000 0.262 20 A C -0.418 176.952 177.584 -0.357 0.000 1.113 20 A CA 0.006 51.844 52.037 -0.332 0.000 0.790 20 A CB -0.016 18.800 19.000 -0.307 0.000 1.046 20 A HN 0.318 nan 8.150 nan 0.000 0.496 21 N N 1.477 119.899 118.700 -0.463 0.000 2.751 21 N HA 0.359 5.109 4.740 0.017 0.000 0.234 21 N C -1.699 173.709 175.510 -0.170 0.000 1.403 21 N CA -0.225 52.681 53.050 -0.241 0.000 0.747 21 N CB 0.166 38.580 38.487 -0.122 0.000 1.326 21 N HN 0.434 nan 8.380 nan 0.000 0.532 22 F N 1.267 121.245 119.950 0.046 0.000 2.467 22 F HA 0.261 4.798 4.527 0.017 0.000 0.362 22 F C 1.527 177.346 175.800 0.032 0.000 1.090 22 F CA -0.634 57.391 58.000 0.040 0.000 1.202 22 F CB 0.669 39.694 39.000 0.042 0.000 1.113 22 F HN 0.226 nan 8.300 nan 0.000 0.541 23 S N 1.145 116.978 115.700 0.221 0.000 2.608 23 S HA 0.122 4.602 4.470 0.017 0.000 0.261 23 S C 1.204 175.876 174.600 0.120 0.000 1.314 23 S CA -0.333 57.946 58.200 0.133 0.000 0.992 23 S CB 0.886 64.143 63.200 0.094 0.000 0.935 23 S HN 0.648 nan 8.310 nan 0.000 0.564 24 T N 0.975 115.577 114.554 0.080 0.000 2.684 24 T HA -0.216 4.144 4.350 0.017 0.000 0.267 24 T C 1.875 176.602 174.700 0.045 0.000 1.036 24 T CA 1.960 64.094 62.100 0.058 0.000 1.148 24 T CB -0.619 68.275 68.868 0.044 0.000 0.863 24 T HN 0.775 nan 8.240 nan 0.000 0.436 25 Q N 0.665 120.493 119.800 0.047 0.000 2.061 25 Q HA -0.216 4.134 4.340 0.017 0.000 0.204 25 Q C 1.820 177.841 176.000 0.035 0.000 0.984 25 Q CA 1.875 57.700 55.803 0.038 0.000 0.846 25 Q CB -0.158 28.604 28.738 0.040 0.000 0.902 25 Q HN 0.422 nan 8.270 nan 0.000 0.421 26 D N 0.320 120.758 120.400 0.063 0.000 2.123 26 D HA -0.169 4.481 4.640 0.017 0.000 0.196 26 D C 1.764 178.031 176.300 -0.055 0.000 0.992 26 D CA 1.425 55.460 54.000 0.058 0.000 0.833 26 D CB -0.079 40.849 40.800 0.212 0.000 0.954 26 D HN 0.344 nan 8.370 nan 0.000 0.455 27 K N 0.357 120.726 120.400 -0.051 0.000 2.057 27 K HA -0.057 4.274 4.320 0.017 0.000 0.206 27 K C 2.262 178.815 176.600 -0.079 0.000 1.050 27 K CA 0.557 56.772 56.287 -0.120 0.000 0.935 27 K CB -0.163 32.308 32.500 -0.049 0.000 0.715 27 K HN -0.008 nan 8.250 nan 0.000 0.439 28 V N 1.927 121.823 119.914 -0.031 0.000 2.332 28 V HA -0.273 3.857 4.120 0.017 0.000 0.248 28 V C 2.379 178.459 176.094 -0.023 0.000 1.055 28 V CA 1.969 64.259 62.300 -0.017 0.000 1.038 28 V CB -0.442 31.382 31.823 0.002 0.000 0.651 28 V HN 0.417 nan 8.190 nan 0.000 0.450 29 E N -0.043 120.142 120.200 -0.026 0.000 2.077 29 E HA -0.214 4.146 4.350 0.017 0.000 0.193 29 E C 2.219 178.791 176.600 -0.046 0.000 0.989 29 E CA 1.600 57.987 56.400 -0.022 0.000 0.800 29 E CB -0.144 29.550 29.700 -0.009 0.000 0.746 29 E HN 0.615 nan 8.360 nan 0.000 0.452 30 I N 0.873 121.385 120.570 -0.097 0.000 2.179 30 I HA -0.250 3.930 4.170 0.017 0.000 0.242 30 I C 2.590 178.652 176.117 -0.092 0.000 1.088 30 I CA 1.085 62.303 61.300 -0.136 0.000 1.357 30 I CB -0.319 37.516 38.000 -0.276 0.000 1.051 30 I HN 0.187 nan 8.210 nan 0.000 0.409 31 A N 0.564 123.339 122.820 -0.074 0.000 1.930 31 A HA -0.192 4.138 4.320 0.017 0.000 0.217 31 A C 2.308 179.888 177.584 -0.007 0.000 1.175 31 A CA 1.437 53.452 52.037 -0.036 0.000 0.627 31 A CB -0.389 18.596 19.000 -0.025 0.000 0.815 31 A HN 0.299 nan 8.150 nan 0.000 0.443 32 K N -0.363 120.035 120.400 -0.004 0.000 2.097 32 K HA -0.036 4.294 4.320 0.017 0.000 0.205 32 K C 2.282 178.900 176.600 0.031 0.000 1.050 32 K CA 1.031 57.327 56.287 0.016 0.000 0.938 32 K CB -0.263 32.246 32.500 0.015 0.000 0.718 32 K HN 0.446 nan 8.250 nan 0.000 0.442 33 A N 1.330 124.160 122.820 0.017 0.000 1.898 33 A HA -0.092 4.239 4.320 0.017 0.000 0.216 33 A C 2.091 179.715 177.584 0.066 0.000 1.181 33 A CA 1.056 53.114 52.037 0.036 0.000 0.620 33 A CB -0.527 18.474 19.000 0.002 0.000 0.819 33 A HN 0.140 nan 8.150 nan 0.000 0.442 34 L N -0.621 120.617 121.223 0.024 0.000 2.083 34 L HA -0.189 4.161 4.340 0.017 0.000 0.209 34 L C 2.319 179.274 176.870 0.142 0.000 1.083 34 L CA 1.615 56.486 54.840 0.052 0.000 0.752 34 L CB -0.437 41.619 42.059 -0.005 0.000 0.899 34 L HN 0.388 nan 8.230 nan 0.000 0.433 35 D N -0.029 120.428 120.400 0.095 0.000 2.117 35 D HA -0.241 4.409 4.640 0.017 0.000 0.198 35 D C 2.077 178.444 176.300 0.111 0.000 0.982 35 D CA 1.199 55.254 54.000 0.091 0.000 0.828 35 D CB 0.193 41.024 40.800 0.051 0.000 0.967 35 D HN 0.317 nan 8.370 nan 0.000 0.464 36 E N -1.027 119.243 120.200 0.116 0.000 2.110 36 E HA -0.206 4.154 4.350 0.017 0.000 0.193 36 E C 1.911 178.610 176.600 0.166 0.000 0.988 36 E CA 0.823 57.295 56.400 0.119 0.000 0.804 36 E CB -0.532 29.233 29.700 0.108 0.000 0.745 36 E HN 0.361 nan 8.360 nan 0.000 0.458 37 F N 0.023 120.006 119.950 0.054 0.000 2.269 37 F HA 0.041 4.579 4.527 0.019 0.000 0.301 37 F C 1.511 177.403 175.800 0.152 0.000 1.082 37 F CA 1.925 59.972 58.000 0.077 0.000 1.360 37 F CB 0.212 39.233 39.000 0.036 0.000 1.041 37 F HN 0.220 nan 8.300 nan 0.000 0.512 38 G N 0.295 109.247 108.800 0.252 0.000 2.154 38 G HA2 -0.181 3.789 3.960 0.017 0.000 0.186 38 G HA3 -0.181 3.789 3.960 0.017 0.000 0.186 38 G C 0.118 175.252 174.900 0.389 0.000 1.000 38 G CA -0.083 45.150 45.100 0.221 0.000 0.664 38 G HN 0.166 nan 8.290 nan 0.000 0.513 39 I N 1.157 121.962 120.570 0.392 0.000 2.710 39 I HA 0.115 4.296 4.170 0.017 0.000 0.286 39 I C 1.515 177.772 176.117 0.234 0.000 1.181 39 I CA 0.606 62.102 61.300 0.327 0.000 1.430 39 I CB 0.810 38.929 38.000 0.199 0.000 1.367 39 I HN 0.226 nan 8.210 nan 0.000 0.577 40 E N 4.455 124.817 120.200 0.269 0.000 2.170 40 E HA -0.013 4.347 4.350 0.017 0.000 0.191 40 E C -0.765 175.758 176.600 -0.129 0.000 0.981 40 E CA 1.177 57.638 56.400 0.102 0.000 0.830 40 E CB 0.124 29.953 29.700 0.216 0.000 0.775 40 E HN 0.526 nan 8.360 nan 0.000 0.470 41 Y N -0.924 119.473 120.300 0.161 0.000 2.492 41 Y HA 0.491 5.051 4.550 0.017 0.000 0.346 41 Y C -0.667 175.292 175.900 0.099 0.000 0.997 41 Y CA -0.920 57.260 58.100 0.134 0.000 1.025 41 Y CB 1.749 40.307 38.460 0.163 0.000 1.263 41 Y HN -0.219 nan 8.280 nan 0.000 0.454 42 I N 2.449 123.149 120.570 0.217 0.000 2.439 42 I HA 0.258 4.438 4.170 0.017 0.000 0.283 42 I C -0.737 175.461 176.117 0.136 0.000 1.023 42 I CA -0.551 60.829 61.300 0.133 0.000 1.100 42 I CB 1.751 39.794 38.000 0.071 0.000 1.238 42 I HN 0.580 nan 8.210 nan 0.000 0.445 43 E N 6.246 126.520 120.200 0.122 0.000 2.249 43 E HA 0.535 4.895 4.350 0.017 0.000 0.280 43 E C -0.940 175.722 176.600 0.104 0.000 1.016 43 E CA -0.677 55.794 56.400 0.119 0.000 0.830 43 E CB 1.729 31.494 29.700 0.108 0.000 1.081 43 E HN 0.458 nan 8.360 nan 0.000 0.395 44 V N 1.193 121.175 119.914 0.115 0.000 2.815 44 V HA 0.493 4.623 4.120 0.017 0.000 0.314 44 V C 0.118 176.303 176.094 0.150 0.000 1.064 44 V CA -0.845 61.518 62.300 0.106 0.000 0.952 44 V CB 1.599 33.464 31.823 0.070 0.000 1.020 44 V HN 0.664 nan 8.190 nan 0.000 0.439 45 T N 2.508 117.154 114.554 0.155 0.000 2.933 45 T HA 0.042 4.403 4.350 0.017 0.000 0.306 45 T C 0.594 175.297 174.700 0.004 0.000 1.045 45 T CA 1.074 63.290 62.100 0.194 0.000 1.143 45 T CB 0.139 69.095 68.868 0.146 0.000 1.003 45 T HN 1.175 nan 8.240 nan 0.000 0.540 46 T N 5.406 119.788 114.554 -0.287 0.000 2.891 46 T HA 0.026 4.386 4.350 0.017 0.000 0.296 46 T C -1.119 173.485 174.700 -0.160 0.000 1.025 46 T CA -1.312 60.510 62.100 -0.464 0.000 1.149 46 T CB 0.306 68.749 68.868 -0.708 0.000 1.007 46 T HN 0.356 nan 8.240 nan 0.000 0.528 47 P HA -0.019 nan 4.420 nan 0.000 0.225 47 P C 1.341 178.619 177.300 -0.036 0.000 1.148 47 P CA 0.333 63.407 63.100 -0.044 0.000 0.779 47 P CB 0.056 31.742 31.700 -0.024 0.000 0.780 48 V N -0.456 119.425 119.914 -0.055 0.000 3.380 48 V HA 0.022 4.152 4.120 0.017 0.000 0.268 48 V C 2.198 178.280 176.094 -0.021 0.000 1.168 48 V CA 1.341 63.621 62.300 -0.033 0.000 1.156 48 V CB -1.144 30.659 31.823 -0.034 0.000 0.785 48 V HN 0.034 nan 8.190 nan 0.000 0.487 49 A N 0.421 123.229 122.820 -0.021 0.000 1.902 49 A HA 0.058 4.388 4.320 0.017 0.000 0.217 49 A C 1.249 178.838 177.584 0.008 0.000 1.181 49 A CA 1.509 53.547 52.037 0.003 0.000 0.623 49 A CB -0.216 18.796 19.000 0.020 0.000 0.818 49 A HN 1.041 nan 8.150 nan 0.000 0.443 50 S N -4.489 111.216 115.700 0.008 0.000 2.595 50 S HA 0.476 4.956 4.470 0.017 0.000 0.270 50 S C -2.794 171.813 174.600 0.012 0.000 1.145 50 S CA -0.525 57.682 58.200 0.011 0.000 0.825 50 S CB 0.897 64.108 63.200 0.018 0.000 1.107 50 S HN -0.105 nan 8.310 nan 0.000 0.461 51 P HA -0.114 nan 4.420 nan 0.000 0.216 51 P C 1.528 178.839 177.300 0.018 0.000 1.153 51 P CA 1.462 64.570 63.100 0.013 0.000 0.858 51 P CB 0.100 31.807 31.700 0.013 0.000 0.789 52 Q N -0.468 119.345 119.800 0.023 0.000 2.123 52 Q HA -0.076 4.274 4.340 0.017 0.000 0.199 52 Q C 2.160 178.181 176.000 0.034 0.000 0.966 52 Q CA 1.777 57.598 55.803 0.030 0.000 0.845 52 Q CB -1.031 27.728 28.738 0.035 0.000 0.907 52 Q HN 0.068 nan 8.270 nan 0.000 0.439 53 S N 0.198 115.918 115.700 0.032 0.000 2.370 53 S HA -0.195 4.285 4.470 0.017 0.000 0.226 53 S C 1.779 176.393 174.600 0.022 0.000 1.033 53 S CA 1.401 59.621 58.200 0.033 0.000 1.011 53 S CB -0.330 62.885 63.200 0.025 0.000 0.852 53 S HN 0.419 nan 8.310 nan 0.000 0.457 54 R N 1.558 122.067 120.500 0.015 0.000 2.062 54 R HA -0.068 4.282 4.340 0.017 0.000 0.231 54 R C 2.411 178.723 176.300 0.020 0.000 1.136 54 R CA 1.377 57.485 56.100 0.013 0.000 0.948 54 R CB -0.293 30.013 30.300 0.010 0.000 0.845 54 R HN 0.190 nan 8.270 nan 0.000 0.430 55 K N 0.609 121.022 120.400 0.022 0.000 2.044 55 K HA -0.189 4.141 4.320 0.017 0.000 0.210 55 K C 1.324 177.941 176.600 0.028 0.000 1.049 55 K CA 2.164 58.465 56.287 0.024 0.000 0.927 55 K CB -0.262 32.253 32.500 0.025 0.000 0.713 55 K HN 0.217 nan 8.250 nan 0.000 0.443 56 D N 0.287 120.707 120.400 0.033 0.000 2.117 56 D HA -0.103 4.547 4.640 0.017 0.000 0.198 56 D C 1.827 178.147 176.300 0.033 0.000 0.982 56 D CA 1.346 55.368 54.000 0.036 0.000 0.828 56 D CB -0.261 40.568 40.800 0.048 0.000 0.967 56 D HN 0.334 nan 8.370 nan 0.000 0.464 57 A N 1.207 124.046 122.820 0.031 0.000 1.883 57 A HA -0.245 4.085 4.320 0.017 0.000 0.217 57 A C 2.075 179.677 177.584 0.030 0.000 1.186 57 A CA 1.723 53.778 52.037 0.030 0.000 0.624 57 A CB -0.616 18.397 19.000 0.022 0.000 0.822 57 A HN 0.238 nan 8.150 nan 0.000 0.444 58 E N -0.443 119.773 120.200 0.028 0.000 2.058 58 E HA -0.144 4.216 4.350 0.017 0.000 0.194 58 E C 2.014 178.630 176.600 0.027 0.000 0.997 58 E CA 1.395 57.812 56.400 0.028 0.000 0.801 58 E CB -0.366 29.350 29.700 0.026 0.000 0.746 58 E HN 0.398 nan 8.360 nan 0.000 0.450 59 V N 1.482 121.412 119.914 0.026 0.000 2.261 59 V HA -0.269 3.861 4.120 0.017 0.000 0.246 59 V C 2.337 178.444 176.094 0.023 0.000 1.047 59 V CA 1.641 63.955 62.300 0.024 0.000 1.015 59 V CB -0.470 31.366 31.823 0.023 0.000 0.642 59 V HN 0.240 nan 8.190 nan 0.000 0.446 60 L N 0.130 121.367 121.223 0.024 0.000 2.056 60 L HA -0.099 4.251 4.340 0.017 0.000 0.207 60 L C 2.640 179.526 176.870 0.027 0.000 1.078 60 L CA 1.505 56.358 54.840 0.022 0.000 0.749 60 L CB -0.777 41.295 42.059 0.022 0.000 0.901 60 L HN 0.340 nan 8.230 nan 0.000 0.433 61 A N -0.392 122.447 122.820 0.033 0.000 2.121 61 A HA -0.133 4.197 4.320 0.017 0.000 0.218 61 A C 2.156 179.760 177.584 0.034 0.000 1.154 61 A CA 1.638 53.698 52.037 0.038 0.000 0.679 61 A CB -0.413 18.614 19.000 0.045 0.000 0.795 61 A HN 0.496 nan 8.150 nan 0.000 0.458 62 S N -1.451 114.266 115.700 0.028 0.000 2.602 62 S HA 0.356 4.837 4.470 0.017 0.000 0.240 62 S C 1.013 175.625 174.600 0.019 0.000 0.992 62 S CA -0.241 57.973 58.200 0.024 0.000 0.971 62 S CB -0.311 62.903 63.200 0.023 0.000 0.855 62 S HN 0.362 nan 8.310 nan 0.000 0.481 63 L N 1.339 122.573 121.223 0.019 0.000 2.478 63 L HA 0.210 4.561 4.340 0.017 0.000 0.223 63 L C 1.796 178.675 176.870 0.015 0.000 1.140 63 L CA 0.697 55.547 54.840 0.016 0.000 0.842 63 L CB -0.676 41.392 42.059 0.015 0.000 0.953 63 L HN 0.685 nan 8.230 nan 0.000 0.452 64 G N 0.692 109.500 108.800 0.014 0.000 2.198 64 G HA2 -0.280 3.691 3.960 0.017 0.000 0.257 64 G HA3 -0.280 3.691 3.960 0.017 0.000 0.257 64 G C 0.212 175.118 174.900 0.009 0.000 1.042 64 G CA -0.109 44.998 45.100 0.011 0.000 0.791 64 G HN 0.244 nan 8.290 nan 0.000 0.502 65 L N -0.839 120.389 121.223 0.010 0.000 2.467 65 L HA 0.232 4.582 4.340 0.017 0.000 0.270 65 L C 2.051 178.919 176.870 -0.003 0.000 1.205 65 L CA -0.148 54.696 54.840 0.007 0.000 0.828 65 L CB 0.320 42.385 42.059 0.010 0.000 1.101 65 L HN 0.119 nan 8.230 nan 0.000 0.479 66 K N 1.819 122.215 120.400 -0.007 0.000 2.025 66 K HA 0.007 4.337 4.320 0.017 0.000 0.207 66 K C 0.815 177.389 176.600 -0.044 0.000 1.049 66 K CA 0.904 57.177 56.287 -0.023 0.000 0.933 66 K CB -0.160 32.327 32.500 -0.022 0.000 0.714 66 K HN 0.735 nan 8.250 nan 0.000 0.438 67 A N 2.633 125.432 122.820 -0.034 0.000 2.520 67 A HA -0.008 4.322 4.320 0.017 0.000 0.235 67 A C -0.117 177.408 177.584 -0.098 0.000 1.065 67 A CA 0.136 52.131 52.037 -0.070 0.000 0.764 67 A CB 0.189 19.187 19.000 -0.004 0.000 1.002 67 A HN 0.033 nan 8.150 nan 0.000 0.502 68 K N 1.760 122.027 120.400 -0.221 0.000 2.258 68 K HA 0.345 4.675 4.320 0.017 0.000 0.284 68 K C -0.653 175.960 176.600 0.021 0.000 1.051 68 K CA -0.332 55.876 56.287 -0.132 0.000 0.923 68 K CB 1.172 33.524 32.500 -0.247 0.000 1.046 68 K HN 0.341 nan 8.250 nan 0.000 0.474 69 V N 4.270 124.220 119.914 0.060 0.000 2.432 69 V HA 0.209 4.339 4.120 0.017 0.000 0.271 69 V C 0.344 176.511 176.094 0.120 0.000 1.046 69 V CA -0.685 61.668 62.300 0.090 0.000 0.945 69 V CB 0.966 32.825 31.823 0.060 0.000 0.992 69 V HN 0.555 nan 8.190 nan 0.000 0.471 70 V N 2.324 122.328 119.914 0.149 0.000 3.074 70 V HA 0.949 5.080 4.120 0.017 0.000 0.314 70 V C -0.425 175.740 176.094 0.117 0.000 1.117 70 V CA -0.304 62.083 62.300 0.145 0.000 1.014 70 V CB 2.131 34.070 31.823 0.193 0.000 1.057 70 V HN 0.744 nan 8.190 nan 0.000 0.438 71 T N -0.252 114.362 114.554 0.100 0.000 2.618 71 T HA 0.636 4.997 4.350 0.017 0.000 0.286 71 T C -1.554 173.221 174.700 0.125 0.000 1.027 71 T CA -0.129 62.029 62.100 0.096 0.000 1.063 71 T CB 1.521 70.393 68.868 0.006 0.000 1.440 71 T HN 1.405 nan 8.240 nan 0.000 0.505 72 H N 0.122 119.204 119.070 0.020 0.000 2.946 72 H HA 0.789 5.355 4.556 0.017 0.000 0.365 72 H C -1.117 174.222 175.328 0.017 0.000 1.197 72 H CA -1.005 55.048 56.048 0.009 0.000 1.131 72 H CB 1.292 31.041 29.762 -0.023 0.000 1.849 72 H HN 0.867 nan 8.280 nan 0.000 0.555 73 I N -1.342 119.265 120.570 0.062 0.000 3.006 73 I HA 0.328 4.508 4.170 0.017 0.000 0.306 73 I C -0.704 175.464 176.117 0.084 0.000 1.250 73 I CA -1.320 59.991 61.300 0.019 0.000 0.996 73 I CB 2.628 40.641 38.000 0.022 0.000 1.261 73 I HN 0.360 nan 8.210 nan 0.000 0.442 74 Q N 1.160 120.996 119.800 0.061 0.000 2.471 74 Q HA 0.201 4.551 4.340 0.017 0.000 0.223 74 Q C -0.439 175.605 176.000 0.074 0.000 1.045 74 Q CA -0.268 55.571 55.803 0.061 0.000 0.956 74 Q CB 1.220 29.982 28.738 0.041 0.000 1.249 74 Q HN 0.747 nan 8.270 nan 0.000 0.549 75 C N 2.756 122.111 119.300 0.091 0.000 2.756 75 C HA 0.231 4.701 4.460 0.017 0.000 0.504 75 C C 0.473 175.500 174.990 0.061 0.000 1.028 75 C CA -0.110 58.975 59.018 0.111 0.000 1.167 75 C CB -1.750 26.087 27.740 0.162 0.000 1.444 75 C HN 0.315 nan 8.230 nan 0.000 0.577 76 R N 1.208 121.731 120.500 0.038 0.000 2.621 76 R HA 0.338 4.688 4.340 0.017 0.000 0.284 76 R C 0.437 176.718 176.300 -0.031 0.000 0.998 76 R CA -0.805 55.294 56.100 -0.000 0.000 0.895 76 R CB 1.418 31.715 30.300 -0.006 0.000 1.195 76 R HN 0.393 nan 8.270 nan 0.000 0.450 77 L N 1.595 122.769 121.223 -0.081 0.000 2.141 77 L HA -0.210 4.140 4.340 0.017 0.000 0.209 77 L C 2.047 178.783 176.870 -0.224 0.000 1.094 77 L CA 1.453 56.175 54.840 -0.196 0.000 0.763 77 L CB -0.282 41.627 42.059 -0.249 0.000 0.908 77 L HN 0.744 nan 8.230 nan 0.000 0.437 78 D N 0.444 120.763 120.400 -0.135 0.000 2.144 78 D HA -0.174 4.476 4.640 0.017 0.000 0.200 78 D C 2.005 178.267 176.300 -0.064 0.000 0.978 78 D CA 1.383 55.320 54.000 -0.105 0.000 0.833 78 D CB -0.037 40.722 40.800 -0.070 0.000 0.961 78 D HN 0.240 nan 8.370 nan 0.000 0.470 79 A N 1.286 124.081 122.820 -0.042 0.000 1.898 79 A HA 0.178 4.508 4.320 0.017 0.000 0.216 79 A C 2.524 180.112 177.584 0.007 0.000 1.181 79 A CA 2.230 54.257 52.037 -0.017 0.000 0.620 79 A CB -0.933 18.062 19.000 -0.009 0.000 0.819 79 A HN 0.367 nan 8.150 nan 0.000 0.442 80 A N 0.291 123.124 122.820 0.022 0.000 1.908 80 A HA -0.218 4.112 4.320 0.017 0.000 0.218 80 A C 2.147 179.839 177.584 0.181 0.000 1.181 80 A CA 2.183 54.289 52.037 0.115 0.000 0.627 80 A CB -0.531 18.581 19.000 0.186 0.000 0.818 80 A HN 0.617 nan 8.150 nan 0.000 0.445 81 K N -0.179 120.270 120.400 0.081 0.000 2.009 81 K HA -0.132 4.199 4.320 0.017 0.000 0.210 81 K C 1.806 178.464 176.600 0.096 0.000 1.049 81 K CA 1.953 58.315 56.287 0.124 0.000 0.929 81 K CB -0.447 32.024 32.500 -0.049 0.000 0.714 81 K HN 0.200 nan 8.250 nan 0.000 0.440 82 V N 1.617 121.555 119.914 0.040 0.000 2.287 82 V HA -0.280 3.850 4.120 0.017 0.000 0.248 82 V C 2.616 178.731 176.094 0.036 0.000 1.053 82 V CA 2.085 64.403 62.300 0.029 0.000 1.027 82 V CB -0.929 30.897 31.823 0.005 0.000 0.646 82 V HN 0.575 nan 8.190 nan 0.000 0.447 83 A N -0.261 122.580 122.820 0.036 0.000 1.877 83 A HA -0.167 4.164 4.320 0.017 0.000 0.216 83 A C 2.406 180.018 177.584 0.047 0.000 1.186 83 A CA 2.113 54.167 52.037 0.028 0.000 0.620 83 A CB -0.772 18.240 19.000 0.020 0.000 0.822 83 A HN 0.329 nan 8.150 nan 0.000 0.443 84 V N 0.452 120.410 119.914 0.073 0.000 2.332 84 V HA -0.304 3.827 4.120 0.017 0.000 0.248 84 V C 2.376 178.508 176.094 0.063 0.000 1.055 84 V CA 2.349 64.686 62.300 0.061 0.000 1.038 84 V CB -0.944 30.921 31.823 0.069 0.000 0.651 84 V HN 0.651 nan 8.190 nan 0.000 0.450 85 E N 0.350 120.592 120.200 0.070 0.000 2.209 85 E HA -0.211 4.150 4.350 0.017 0.000 0.196 85 E C 2.209 178.839 176.600 0.049 0.000 0.993 85 E CA 1.728 58.164 56.400 0.060 0.000 0.819 85 E CB -0.328 29.405 29.700 0.055 0.000 0.745 85 E HN 0.848 nan 8.360 nan 0.000 0.477 86 T N -2.565 112.016 114.554 0.044 0.000 3.007 86 T HA 0.039 4.399 4.350 0.017 0.000 0.270 86 T C 1.650 176.378 174.700 0.047 0.000 1.107 86 T CA 0.739 62.862 62.100 0.039 0.000 1.118 86 T CB 0.043 68.930 68.868 0.031 0.000 0.889 86 T HN 0.314 nan 8.240 nan 0.000 0.506 87 G N 1.075 109.911 108.800 0.059 0.000 2.141 87 G HA2 -0.234 3.736 3.960 0.017 0.000 0.242 87 G HA3 -0.234 3.736 3.960 0.017 0.000 0.242 87 G C 0.222 175.169 174.900 0.079 0.000 0.982 87 G CA 0.110 45.255 45.100 0.076 0.000 0.662 87 G HN 1.503 nan 8.290 nan 0.000 0.527 88 V N -1.947 118.005 119.914 0.063 0.000 3.032 88 V HA 0.475 4.606 4.120 0.017 0.000 0.307 88 V C 1.195 177.332 176.094 0.071 0.000 1.097 88 V CA 1.184 63.523 62.300 0.065 0.000 1.191 88 V CB 0.948 32.805 31.823 0.057 0.000 0.964 88 V HN 0.271 nan 8.190 nan 0.000 0.494 89 Q N 2.369 122.221 119.800 0.086 0.000 2.319 89 Q HA 0.452 4.802 4.340 0.017 0.000 0.202 89 Q C 0.700 176.752 176.000 0.086 0.000 0.896 89 Q CA 0.805 56.666 55.803 0.096 0.000 0.942 89 Q CB 0.917 29.719 28.738 0.107 0.000 1.083 89 Q HN 1.170 nan 8.270 nan 0.000 0.510 90 G N -0.132 108.721 108.800 0.089 0.000 2.742 90 G HA2 0.632 4.602 3.960 0.017 0.000 0.296 90 G HA3 0.632 4.602 3.960 0.017 0.000 0.296 90 G C -1.612 173.330 174.900 0.070 0.000 1.436 90 G CA -0.598 44.554 45.100 0.086 0.000 0.928 90 G HN 0.061 nan 8.290 nan 0.000 0.520 91 I N 1.385 121.990 120.570 0.058 0.000 2.478 91 I HA 0.272 4.452 4.170 0.017 0.000 0.287 91 I C -1.432 174.737 176.117 0.087 0.000 1.042 91 I CA -0.717 60.624 61.300 0.067 0.000 1.067 91 I CB 2.457 40.492 38.000 0.058 0.000 1.233 91 I HN 0.401 nan 8.210 nan 0.000 0.431 92 D N 6.674 127.135 120.400 0.101 0.000 2.232 92 D HA 0.502 5.153 4.640 0.017 0.000 0.242 92 D C -1.107 175.273 176.300 0.134 0.000 1.093 92 D CA -0.210 53.855 54.000 0.109 0.000 0.845 92 D CB 1.303 42.147 40.800 0.073 0.000 1.124 92 D HN 0.143 nan 8.370 nan 0.000 0.467 93 L N 4.012 125.343 121.223 0.179 0.000 2.275 93 L HA 0.413 4.764 4.340 0.017 0.000 0.288 93 L C -0.150 176.721 176.870 0.000 0.000 1.046 93 L CA -0.403 54.548 54.840 0.186 0.000 0.805 93 L CB 1.282 43.591 42.059 0.416 0.000 1.193 93 L HN 0.384 nan 8.230 nan 0.000 0.426 94 L N 4.334 125.546 121.223 -0.018 0.000 2.325 94 L HA 0.588 4.938 4.340 0.017 0.000 0.279 94 L C -0.337 176.481 176.870 -0.087 0.000 1.054 94 L CA -0.458 54.302 54.840 -0.133 0.000 0.804 94 L CB 1.022 43.024 42.059 -0.095 0.000 1.200 94 L HN 0.559 nan 8.230 nan 0.000 0.436 95 F N 0.055 119.773 119.950 -0.387 0.000 2.640 95 F HA 0.955 5.493 4.527 0.018 0.000 0.324 95 F C -0.198 175.485 175.800 -0.195 0.000 1.077 95 F CA -0.915 56.933 58.000 -0.253 0.000 0.965 95 F CB 1.909 40.749 39.000 -0.267 0.000 1.351 95 F HN 0.359 nan 8.300 nan 0.000 0.487 96 G N -0.517 108.219 108.800 -0.106 0.000 2.719 96 G HA2 0.479 4.450 3.960 0.017 0.000 0.298 96 G HA3 0.479 4.450 3.960 0.017 0.000 0.298 96 G C -0.667 174.230 174.900 -0.005 0.000 1.433 96 G CA -0.368 44.617 45.100 -0.193 0.000 1.034 96 G HN 1.148 nan 8.290 nan 0.000 0.517 97 T N -1.908 112.623 114.554 -0.038 0.000 3.170 97 T HA 0.342 4.702 4.350 0.017 0.000 0.288 97 T C 1.024 175.723 174.700 -0.001 0.000 0.992 97 T CA 0.268 62.385 62.100 0.030 0.000 0.909 97 T CB 0.325 69.242 68.868 0.081 0.000 1.133 97 T HN 0.728 nan 8.240 nan 0.000 0.530 98 S N 1.520 117.208 115.700 -0.019 0.000 2.558 98 S HA 0.099 4.579 4.470 0.017 0.000 0.293 98 S C 1.537 176.164 174.600 0.045 0.000 1.292 98 S CA -0.343 57.873 58.200 0.027 0.000 1.063 98 S CB 0.485 63.715 63.200 0.049 0.000 0.831 98 S HN 0.420 nan 8.310 nan 0.000 0.499 99 K N 3.387 123.818 120.400 0.053 0.000 2.218 99 K HA -0.165 4.165 4.320 0.017 0.000 0.205 99 K C 0.704 177.222 176.600 -0.136 0.000 1.046 99 K CA 1.662 57.920 56.287 -0.049 0.000 0.933 99 K CB -0.255 32.190 32.500 -0.093 0.000 0.728 99 K HN 0.780 nan 8.250 nan 0.000 0.454 100 Y N 0.208 120.500 120.300 -0.014 0.000 2.461 100 Y HA 0.074 4.635 4.550 0.018 0.000 0.277 100 Y C 0.718 176.606 175.900 -0.020 0.000 1.182 100 Y CA -0.431 57.660 58.100 -0.015 0.000 1.276 100 Y CB 0.188 38.639 38.460 -0.015 0.000 1.087 100 Y HN -0.001 nan 8.280 nan 0.000 0.519 109 I N 0.805 121.379 120.570 0.005 0.000 2.194 109 I HA -0.127 4.053 4.170 0.017 0.000 0.246 109 I C -0.722 175.384 176.117 -0.018 0.000 1.093 109 I CA 1.150 62.447 61.300 -0.005 0.000 1.355 109 I CB -2.001 35.992 38.000 -0.012 0.000 1.046 109 I HN 0.289 nan 8.210 nan 0.000 0.413 110 P HA -0.160 nan 4.420 nan 0.000 0.215 110 P C 1.884 179.173 177.300 -0.019 0.000 1.153 110 P CA 1.486 64.574 63.100 -0.020 0.000 0.853 110 P CB -0.193 31.498 31.700 -0.015 0.000 0.788 111 R N -0.066 120.429 120.500 -0.009 0.000 2.083 111 R HA -0.138 4.213 4.340 0.017 0.000 0.237 111 R C 2.240 178.542 176.300 0.003 0.000 1.137 111 R CA 1.581 57.679 56.100 -0.003 0.000 0.951 111 R CB -0.948 29.355 30.300 0.005 0.000 0.851 111 R HN 0.111 nan 8.270 nan 0.000 0.434 112 I N 0.596 121.172 120.570 0.011 0.000 2.151 112 I HA -0.346 3.834 4.170 0.017 0.000 0.243 112 I C 2.257 178.373 176.117 -0.001 0.000 1.080 112 I CA 1.567 62.884 61.300 0.029 0.000 1.339 112 I CB -0.233 37.785 38.000 0.030 0.000 1.039 112 I HN 0.268 nan 8.210 nan 0.000 0.409 113 I N -0.004 120.535 120.570 -0.052 0.000 2.315 113 I HA -0.244 3.936 4.170 0.017 0.000 0.248 113 I C 2.513 178.578 176.117 -0.086 0.000 1.117 113 I CA 1.110 62.352 61.300 -0.096 0.000 1.404 113 I CB -0.274 37.669 38.000 -0.094 0.000 1.071 113 I HN 0.191 nan 8.210 nan 0.000 0.419 114 E N 1.245 121.412 120.200 -0.054 0.000 2.046 114 E HA -0.184 4.176 4.350 0.017 0.000 0.190 114 E C 2.012 178.586 176.600 -0.045 0.000 0.982 114 E CA 1.318 57.685 56.400 -0.054 0.000 0.800 114 E CB -0.034 29.643 29.700 -0.038 0.000 0.756 114 E HN 0.365 nan 8.360 nan 0.000 0.449 115 E N -0.091 120.099 120.200 -0.017 0.000 2.085 115 E HA -0.239 4.121 4.350 0.017 0.000 0.194 115 E C 1.981 178.590 176.600 0.014 0.000 0.994 115 E CA 1.040 57.443 56.400 0.005 0.000 0.801 115 E CB -0.213 29.505 29.700 0.029 0.000 0.743 115 E HN 0.314 nan 8.360 nan 0.000 0.453 116 A N 1.673 124.502 122.820 0.015 0.000 1.865 116 A HA -0.258 4.073 4.320 0.017 0.000 0.217 116 A C 1.976 179.493 177.584 -0.112 0.000 1.191 116 A CA 1.759 53.788 52.037 -0.014 0.000 0.623 116 A CB -0.367 18.536 19.000 -0.162 0.000 0.826 116 A HN 0.064 nan 8.150 nan 0.000 0.444 117 K N -0.627 119.678 120.400 -0.159 0.000 2.097 117 K HA -0.159 4.171 4.320 0.017 0.000 0.206 117 K C 2.104 178.621 176.600 -0.137 0.000 1.049 117 K CA 1.406 57.573 56.287 -0.200 0.000 0.933 117 K CB -0.129 32.230 32.500 -0.234 0.000 0.717 117 K HN 0.685 nan 8.250 nan 0.000 0.442 118 E N 0.596 120.749 120.200 -0.079 0.000 2.058 118 E HA -0.189 4.171 4.350 0.017 0.000 0.194 118 E C 1.875 178.481 176.600 0.009 0.000 0.997 118 E CA 1.345 57.722 56.400 -0.039 0.000 0.801 118 E CB 0.190 29.873 29.700 -0.028 0.000 0.746 118 E HN 0.050 nan 8.360 nan 0.000 0.450 119 V N 0.950 120.878 119.914 0.025 0.000 2.379 119 V HA -0.234 3.896 4.120 0.017 0.000 0.245 119 V C 2.319 178.477 176.094 0.106 0.000 1.044 119 V CA 1.427 63.779 62.300 0.088 0.000 1.036 119 V CB -0.379 31.498 31.823 0.089 0.000 0.664 119 V HN 0.297 nan 8.190 nan 0.000 0.453 120 I N 0.777 121.364 120.570 0.029 0.000 2.163 120 I HA -0.287 3.893 4.170 0.017 0.000 0.243 120 I C 2.725 178.831 176.117 -0.017 0.000 1.085 120 I CA 1.674 62.974 61.300 -0.000 0.000 1.347 120 I CB -0.637 37.325 38.000 -0.064 0.000 1.044 120 I HN 0.281 nan 8.210 nan 0.000 0.408 121 A N 0.215 123.006 122.820 -0.048 0.000 1.892 121 A HA -0.325 4.005 4.320 0.017 0.000 0.218 121 A C 2.322 179.911 177.584 0.008 0.000 1.188 121 A CA 2.137 54.145 52.037 -0.047 0.000 0.631 121 A CB -1.240 17.721 19.000 -0.065 0.000 0.822 121 A HN 0.576 nan 8.150 nan 0.000 0.447 122 Y N 0.505 120.780 120.300 -0.042 0.000 2.128 122 Y HA -0.205 4.355 4.550 0.017 0.000 0.284 122 Y C 1.987 177.876 175.900 -0.018 0.000 1.154 122 Y CA 1.882 59.968 58.100 -0.025 0.000 1.149 122 Y CB -0.323 38.127 38.460 -0.018 0.000 0.976 122 Y HN 0.280 nan 8.280 nan 0.000 0.505 123 I N -0.231 120.237 120.570 -0.170 0.000 2.315 123 I HA -0.279 3.902 4.170 0.017 0.000 0.248 123 I C 2.381 178.367 176.117 -0.220 0.000 1.117 123 I CA 0.906 62.056 61.300 -0.249 0.000 1.404 123 I CB -0.402 37.571 38.000 -0.044 0.000 1.071 123 I HN 0.130 nan 8.210 nan 0.000 0.419 124 R N 0.700 121.123 120.500 -0.128 0.000 2.091 124 R HA -0.188 4.162 4.340 0.017 0.000 0.238 124 R C 2.035 178.272 176.300 -0.105 0.000 1.136 124 R CA 1.370 57.418 56.100 -0.088 0.000 0.959 124 R CB -0.691 29.583 30.300 -0.043 0.000 0.856 124 R HN 0.512 nan 8.270 nan 0.000 0.437 125 E N -0.200 119.914 120.200 -0.143 0.000 2.060 125 E HA -0.021 4.339 4.350 0.017 0.000 0.189 125 E C 1.737 178.239 176.600 -0.164 0.000 0.974 125 E CA 0.784 57.111 56.400 -0.122 0.000 0.808 125 E CB 0.089 29.733 29.700 -0.092 0.000 0.768 125 E HN 0.250 nan 8.360 nan 0.000 0.453 126 A N 0.667 123.289 122.820 -0.331 0.000 1.968 126 A HA 0.193 4.523 4.320 0.017 0.000 0.217 126 A C 1.302 178.783 177.584 -0.171 0.000 1.169 126 A CA 1.242 53.087 52.037 -0.320 0.000 0.638 126 A CB 0.081 18.675 19.000 -0.676 0.000 0.812 126 A HN 0.241 nan 8.150 nan 0.000 0.446 127 A N -0.818 121.887 122.820 -0.191 0.000 3.156 127 A HA 0.570 4.900 4.320 0.017 0.000 0.311 127 A C -1.909 175.549 177.584 -0.210 0.000 1.129 127 A CA -0.686 51.255 52.037 -0.160 0.000 0.809 127 A CB 0.481 19.324 19.000 -0.263 0.000 1.257 127 A HN 0.116 nan 8.150 nan 0.000 0.491 128 P HA -0.192 nan 4.420 nan 0.000 0.222 128 P C 0.979 178.282 177.300 0.004 0.000 1.147 128 P CA 1.388 64.482 63.100 -0.010 0.000 0.790 128 P CB -0.214 31.511 31.700 0.043 0.000 0.780 129 H N -1.480 117.588 119.070 -0.002 0.000 2.548 129 H HA 0.124 4.691 4.556 0.017 0.000 0.268 129 H C 0.324 175.668 175.328 0.026 0.000 0.975 129 H CA -0.008 56.048 56.048 0.013 0.000 1.195 129 H CB -1.003 28.765 29.762 0.011 0.000 1.397 129 H HN -0.102 nan 8.280 nan 0.000 0.572 130 V N 3.169 122.813 119.914 -0.450 0.000 2.555 130 V HA -0.005 4.126 4.120 0.017 0.000 0.286 130 V C 0.461 176.509 176.094 -0.076 0.000 1.044 130 V CA -0.365 61.779 62.300 -0.260 0.000 1.026 130 V CB 1.281 32.910 31.823 -0.324 0.000 0.981 130 V HN 0.359 nan 8.190 nan 0.000 0.480 131 E N 3.248 123.452 120.200 0.006 0.000 2.384 131 E HA 0.223 4.583 4.350 0.017 0.000 0.266 131 E C -0.867 175.749 176.600 0.028 0.000 1.012 131 E CA -0.216 56.207 56.400 0.039 0.000 0.901 131 E CB 1.145 30.896 29.700 0.085 0.000 0.967 131 E HN 0.432 nan 8.360 nan 0.000 0.435 132 V N 4.438 124.372 119.914 0.034 0.000 2.384 132 V HA 0.354 4.485 4.120 0.017 0.000 0.287 132 V C -0.036 176.105 176.094 0.078 0.000 1.020 132 V CA -0.655 61.680 62.300 0.058 0.000 0.850 132 V CB 1.229 33.086 31.823 0.058 0.000 0.987 132 V HN 0.606 nan 8.190 nan 0.000 0.436 133 R N 3.573 124.138 120.500 0.108 0.000 2.803 133 R HA 0.720 5.071 4.340 0.017 0.000 0.276 133 R C -1.506 174.960 176.300 0.276 0.000 0.978 133 R CA -0.586 55.590 56.100 0.127 0.000 0.939 133 R CB 2.322 32.643 30.300 0.035 0.000 1.179 133 R HN 0.575 nan 8.270 nan 0.000 0.472 134 F N 0.617 120.635 119.950 0.113 0.000 2.671 134 F HA 0.477 5.015 4.527 0.018 0.000 0.332 134 F C -1.266 174.733 175.800 0.331 0.000 1.189 134 F CA -0.204 57.921 58.000 0.208 0.000 0.988 134 F CB 1.820 40.938 39.000 0.198 0.000 1.258 134 F HN 0.432 nan 8.300 nan 0.000 0.471 135 S N 3.387 119.023 115.700 -0.106 0.000 2.548 135 S HA 0.861 5.342 4.470 0.017 0.000 0.286 135 S C -0.870 173.464 174.600 -0.442 0.000 1.098 135 S CA -0.761 57.400 58.200 -0.065 0.000 0.930 135 S CB 1.836 64.981 63.200 -0.092 0.000 1.070 135 S HN 0.806 nan 8.310 nan 0.000 0.480 136 A N 1.808 124.310 122.820 -0.530 0.000 2.260 136 A HA 0.496 4.826 4.320 0.017 0.000 0.312 136 A C 0.107 177.358 177.584 -0.554 0.000 1.321 136 A CA -0.512 50.899 52.037 -1.044 0.000 0.928 136 A CB -0.015 18.413 19.000 -0.954 0.000 1.158 136 A HN 0.821 nan 8.150 nan 0.000 0.542 137 E N 2.505 122.390 120.200 -0.525 0.000 2.384 137 E HA 0.108 4.468 4.350 0.017 0.000 0.266 137 E C -0.355 176.101 176.600 -0.241 0.000 1.012 137 E CA 0.169 56.383 56.400 -0.309 0.000 0.901 137 E CB 0.289 29.839 29.700 -0.250 0.000 0.967 137 E HN 0.705 nan 8.360 nan 0.000 0.435 138 D N 2.897 123.212 120.400 -0.142 0.000 2.697 138 D HA -0.177 4.473 4.640 0.017 0.000 0.238 138 D C 0.350 176.599 176.300 -0.085 0.000 1.152 138 D CA 1.246 55.202 54.000 -0.074 0.000 0.666 138 D CB -1.021 39.737 40.800 -0.070 0.000 1.037 138 D HN 0.574 nan 8.370 nan 0.000 0.423 139 T N -0.646 113.837 114.554 -0.119 0.000 2.699 139 T HA -0.185 4.175 4.350 0.017 0.000 0.268 139 T C 1.450 175.940 174.700 -0.349 0.000 1.036 139 T CA 1.433 63.360 62.100 -0.288 0.000 1.147 139 T CB -0.283 68.341 68.868 -0.407 0.000 0.862 139 T HN 0.386 nan 8.240 nan 0.000 0.446 140 F N 0.800 120.778 119.950 0.047 0.000 2.664 140 F HA 0.307 4.844 4.527 0.018 0.000 0.301 140 F C 1.787 177.619 175.800 0.053 0.000 1.126 140 F CA -0.024 58.015 58.000 0.066 0.000 1.373 140 F CB 0.009 39.061 39.000 0.087 0.000 1.042 140 F HN -0.110 nan 8.300 nan 0.000 0.535 141 R N -0.935 119.644 120.500 0.131 0.000 2.596 141 R HA 0.261 4.612 4.340 0.017 0.000 0.369 141 R C -0.071 176.302 176.300 0.122 0.000 1.042 141 R CA -0.009 56.182 56.100 0.152 0.000 1.120 141 R CB 0.618 31.004 30.300 0.143 0.000 1.353 141 R HN -0.003 nan 8.270 nan 0.000 0.564 142 S N 0.955 116.674 115.700 0.031 0.000 2.549 142 S HA 0.236 4.716 4.470 0.017 0.000 0.297 142 S C -0.260 174.341 174.600 0.002 0.000 1.115 142 S CA -0.793 57.407 58.200 -0.001 0.000 1.059 142 S CB 2.120 65.280 63.200 -0.066 0.000 1.046 142 S HN 0.124 nan 8.310 nan 0.000 0.506 143 E N 2.089 122.296 120.200 0.013 0.000 2.366 143 E HA -0.017 4.343 4.350 0.017 0.000 0.266 143 E C 1.170 177.778 176.600 0.013 0.000 1.015 143 E CA -0.116 56.296 56.400 0.019 0.000 0.906 143 E CB 0.491 30.202 29.700 0.018 0.000 0.979 143 E HN 0.771 nan 8.360 nan 0.000 0.443 144 E N 3.847 124.061 120.200 0.023 0.000 2.153 144 E HA -0.318 4.043 4.350 0.017 0.000 0.194 144 E C 1.700 178.325 176.600 0.042 0.000 0.988 144 E CA 0.909 57.328 56.400 0.032 0.000 0.811 144 E CB -0.064 29.664 29.700 0.048 0.000 0.746 144 E HN 0.551 nan 8.360 nan 0.000 0.466 145 Q N 1.552 121.372 119.800 0.034 0.000 2.170 145 Q HA -0.208 4.142 4.340 0.017 0.000 0.203 145 Q C 1.032 177.046 176.000 0.023 0.000 0.976 145 Q CA 1.848 57.670 55.803 0.031 0.000 0.858 145 Q CB -0.131 28.622 28.738 0.025 0.000 0.907 145 Q HN 0.274 nan 8.270 nan 0.000 0.433 146 D N 1.204 121.614 120.400 0.016 0.000 2.097 146 D HA -0.042 4.609 4.640 0.017 0.000 0.197 146 D C 2.339 178.637 176.300 -0.002 0.000 0.984 146 D CA 1.065 55.071 54.000 0.010 0.000 0.826 146 D CB -0.264 40.546 40.800 0.018 0.000 0.973 146 D HN 0.249 nan 8.370 nan 0.000 0.460 147 L N 0.338 121.557 121.223 -0.008 0.000 1.989 147 L HA -0.186 4.165 4.340 0.017 0.000 0.211 147 L C 2.616 179.432 176.870 -0.090 0.000 1.071 147 L CA 0.946 55.731 54.840 -0.092 0.000 0.749 147 L CB -0.509 41.532 42.059 -0.028 0.000 0.890 147 L HN 0.029 nan 8.230 nan 0.000 0.431 148 L N -0.600 120.677 121.223 0.090 0.000 2.141 148 L HA -0.151 4.199 4.340 0.017 0.000 0.209 148 L C 2.880 179.809 176.870 0.098 0.000 1.094 148 L CA 0.901 55.849 54.840 0.180 0.000 0.763 148 L CB -0.721 41.420 42.059 0.136 0.000 0.908 148 L HN 0.239 nan 8.230 nan 0.000 0.437 149 A N -0.181 122.657 122.820 0.029 0.000 1.908 149 A HA -0.170 4.160 4.320 0.017 0.000 0.218 149 A C 2.320 179.882 177.584 -0.036 0.000 1.181 149 A CA 2.128 54.164 52.037 -0.001 0.000 0.627 149 A CB -0.794 18.198 19.000 -0.013 0.000 0.818 149 A HN 0.200 nan 8.150 nan 0.000 0.445 150 V N -1.602 118.244 119.914 -0.113 0.000 2.302 150 V HA -0.202 3.928 4.120 0.017 0.000 0.243 150 V C 2.365 178.394 176.094 -0.108 0.000 1.036 150 V CA 1.668 63.831 62.300 -0.228 0.000 1.020 150 V CB -1.164 30.324 31.823 -0.559 0.000 0.657 150 V HN 0.597 nan 8.190 nan 0.000 0.453 151 Y N 0.973 121.296 120.300 0.039 0.000 2.114 151 Y HA -0.275 4.285 4.550 0.017 0.000 0.282 151 Y C 2.641 178.547 175.900 0.010 0.000 1.165 151 Y CA 1.857 60.008 58.100 0.084 0.000 1.148 151 Y CB -0.684 37.845 38.460 0.115 0.000 0.972 151 Y HN 0.350 nan 8.280 nan 0.000 0.504 152 E N -0.355 119.943 120.200 0.163 0.000 2.150 152 E HA -0.129 4.232 4.350 0.017 0.000 0.193 152 E C 2.305 178.914 176.600 0.016 0.000 0.985 152 E CA 0.817 57.260 56.400 0.071 0.000 0.814 152 E CB -0.158 29.574 29.700 0.053 0.000 0.752 152 E HN 0.389 nan 8.360 nan 0.000 0.466 153 A N 0.555 123.376 122.820 0.001 0.000 1.930 153 A HA -0.125 4.206 4.320 0.017 0.000 0.217 153 A C 2.318 179.901 177.584 -0.002 0.000 1.175 153 A CA 1.621 53.650 52.037 -0.013 0.000 0.627 153 A CB -0.534 18.439 19.000 -0.044 0.000 0.815 153 A HN 0.321 nan 8.150 nan 0.000 0.443 154 V N -3.507 116.369 119.914 -0.064 0.000 3.174 154 V HA 0.314 4.445 4.120 0.017 0.000 0.254 154 V C 2.354 178.424 176.094 -0.040 0.000 1.120 154 V CA 1.060 63.298 62.300 -0.103 0.000 1.114 154 V CB -0.911 30.591 31.823 -0.535 0.000 0.756 154 V HN 0.460 nan 8.190 nan 0.000 0.467 155 A N 1.550 124.347 122.820 -0.038 0.000 1.927 155 A HA -0.099 4.231 4.320 0.017 0.000 0.220 155 A C 0.660 178.143 177.584 -0.168 0.000 1.185 155 A CA 2.431 54.436 52.037 -0.053 0.000 0.639 155 A CB -2.065 16.920 19.000 -0.024 0.000 0.820 155 A HN 0.633 nan 8.150 nan 0.000 0.451 156 P HA -0.107 nan 4.420 nan 0.000 0.225 156 P C 0.232 177.169 177.300 -0.606 0.000 1.148 156 P CA 1.024 63.780 63.100 -0.573 0.000 0.779 156 P CB -0.115 31.048 31.700 -0.895 0.000 0.780 157 Y N -1.943 118.324 120.300 -0.055 0.000 2.467 157 Y HA 0.181 4.741 4.550 0.017 0.000 0.250 157 Y C 1.240 177.111 175.900 -0.048 0.000 1.155 157 Y CA -0.657 57.408 58.100 -0.058 0.000 1.249 157 Y CB -0.185 38.223 38.460 -0.086 0.000 1.146 157 Y HN -0.202 nan 8.280 nan 0.000 0.524 158 V N -3.749 116.198 119.914 0.054 0.000 3.046 158 V HA 0.495 4.626 4.120 0.017 0.000 0.316 158 V C 0.262 176.375 176.094 0.031 0.000 1.104 158 V CA -0.795 61.537 62.300 0.054 0.000 1.006 158 V CB 2.232 34.099 31.823 0.073 0.000 1.058 158 V HN -0.088 nan 8.190 nan 0.000 0.440 159 D N 0.424 120.845 120.400 0.035 0.000 2.271 159 D HA 0.170 4.821 4.640 0.017 0.000 0.206 159 D C 0.696 176.999 176.300 0.006 0.000 0.967 159 D CA 0.906 54.919 54.000 0.021 0.000 0.867 159 D CB 0.677 41.492 40.800 0.025 0.000 0.960 159 D HN 0.611 nan 8.370 nan 0.000 0.509 160 R N 0.266 120.771 120.500 0.009 0.000 2.594 160 R HA 0.338 4.689 4.340 0.017 0.000 0.265 160 R C -1.565 174.764 176.300 0.047 0.000 1.070 160 R CA -0.578 55.509 56.100 -0.021 0.000 0.909 160 R CB 1.956 32.175 30.300 -0.135 0.000 1.243 160 R HN -0.130 nan 8.270 nan 0.000 0.455 161 V N 0.126 120.055 119.914 0.025 0.000 2.769 161 V HA 1.000 5.131 4.120 0.017 0.000 0.312 161 V C -0.148 175.952 176.094 0.009 0.000 1.058 161 V CA -0.425 61.922 62.300 0.079 0.000 0.952 161 V CB 1.826 33.619 31.823 -0.050 0.000 1.019 161 V HN 0.807 nan 8.190 nan 0.000 0.445 162 G N 2.521 111.381 108.800 0.099 0.000 2.542 162 G HA2 0.682 4.652 3.960 0.017 0.000 0.311 162 G HA3 0.682 4.652 3.960 0.017 0.000 0.311 162 G C -1.664 173.303 174.900 0.111 0.000 1.298 162 G CA -0.787 44.347 45.100 0.058 0.000 0.973 162 G HN 0.675 nan 8.290 nan 0.000 0.487 163 L N 1.320 122.612 121.223 0.115 0.000 2.307 163 L HA 0.762 5.112 4.340 0.017 0.000 0.284 163 L C 0.391 177.323 176.870 0.104 0.000 1.023 163 L CA -0.636 54.301 54.840 0.161 0.000 0.810 163 L CB 1.983 44.230 42.059 0.314 0.000 1.231 163 L HN 0.693 nan 8.230 nan 0.000 0.423 164 A N 1.401 124.247 122.820 0.044 0.000 2.357 164 A HA 0.500 4.830 4.320 0.017 0.000 0.295 164 A C -0.780 176.895 177.584 0.152 0.000 1.121 164 A CA -0.497 51.548 52.037 0.013 0.000 0.742 164 A CB 0.644 19.581 19.000 -0.104 0.000 1.181 164 A HN 0.617 nan 8.150 nan 0.000 0.454 165 D N 2.953 123.473 120.400 0.200 0.000 2.619 165 D HA 0.199 4.850 4.640 0.017 0.000 0.224 165 D C 1.158 177.562 176.300 0.174 0.000 1.133 165 D CA 0.436 54.608 54.000 0.286 0.000 1.017 165 D CB 0.088 41.023 40.800 0.224 0.000 1.077 165 D HN 0.417 nan 8.370 nan 0.000 0.503 166 T N 0.483 115.089 114.554 0.086 0.000 2.759 166 T HA -0.142 4.218 4.350 0.017 0.000 0.269 166 T C 1.693 176.226 174.700 -0.278 0.000 1.042 166 T CA 0.838 62.892 62.100 -0.077 0.000 1.140 166 T CB 0.120 68.920 68.868 -0.114 0.000 0.864 166 T HN 0.292 nan 8.240 nan 0.000 0.455 167 V N 0.222 120.059 119.914 -0.129 0.000 3.650 167 V HA 0.425 4.555 4.120 0.017 0.000 0.271 167 V C 1.323 177.378 176.094 -0.065 0.000 1.281 167 V CA 0.890 63.106 62.300 -0.141 0.000 1.120 167 V CB -0.631 31.110 31.823 -0.136 0.000 0.856 167 V HN 0.687 nan 8.190 nan 0.000 0.443 168 G N 0.567 109.377 108.800 0.017 0.000 2.272 168 G HA2 -0.213 3.757 3.960 0.017 0.000 0.280 168 G HA3 -0.213 3.757 3.960 0.017 0.000 0.280 168 G C 0.541 175.453 174.900 0.020 0.000 1.067 168 G CA 0.829 45.965 45.100 0.060 0.000 0.902 168 G HN 1.441 nan 8.290 nan 0.000 0.500 169 V N -3.939 115.983 119.914 0.014 0.000 3.604 169 V HA 0.775 4.906 4.120 0.017 0.000 0.277 169 V C 1.496 177.581 176.094 -0.015 0.000 1.399 169 V CA 0.953 63.254 62.300 0.002 0.000 1.034 169 V CB 0.002 31.825 31.823 0.001 0.000 0.824 169 V HN 1.758 nan 8.190 nan 0.000 0.439 170 A N 2.330 125.107 122.820 -0.073 0.000 2.520 170 A HA 0.495 4.825 4.320 0.017 0.000 0.235 170 A C 0.774 178.248 177.584 -0.183 0.000 1.065 170 A CA 0.926 52.810 52.037 -0.256 0.000 0.764 170 A CB -0.217 18.256 19.000 -0.879 0.000 1.002 170 A HN 0.938 nan 8.150 nan 0.000 0.502 171 T N -0.137 114.327 114.554 -0.149 0.000 2.943 171 T HA 0.551 4.912 4.350 0.017 0.000 0.284 171 T C -2.122 172.504 174.700 -0.123 0.000 1.015 171 T CA -1.750 60.294 62.100 -0.093 0.000 1.042 171 T CB 1.421 70.269 68.868 -0.034 0.000 1.055 171 T HN 0.276 nan 8.240 nan 0.000 0.500 172 P HA -0.027 nan 4.420 nan 0.000 0.216 172 P C 1.513 178.789 177.300 -0.040 0.000 1.150 172 P CA 1.037 64.087 63.100 -0.083 0.000 0.837 172 P CB 0.112 31.787 31.700 -0.041 0.000 0.786 173 R N -0.802 119.690 120.500 -0.014 0.000 2.193 173 R HA -0.029 4.321 4.340 0.017 0.000 0.213 173 R C 2.351 178.708 176.300 0.096 0.000 1.055 173 R CA 0.896 57.018 56.100 0.036 0.000 0.995 173 R CB -0.350 29.956 30.300 0.009 0.000 0.893 173 R HN 0.370 nan 8.270 nan 0.000 0.459 174 Q N 0.024 119.860 119.800 0.061 0.000 2.079 174 Q HA -0.099 4.251 4.340 0.017 0.000 0.200 174 Q C 2.151 178.273 176.000 0.203 0.000 0.974 174 Q CA 1.329 57.214 55.803 0.137 0.000 0.840 174 Q CB 0.083 28.895 28.738 0.122 0.000 0.898 174 Q HN 0.142 nan 8.270 nan 0.000 0.430 175 V N 0.113 120.031 119.914 0.007 0.000 2.295 175 V HA -0.282 3.848 4.120 0.017 0.000 0.246 175 V C 1.898 178.036 176.094 0.073 0.000 1.049 175 V CA 1.890 64.190 62.300 0.000 0.000 1.024 175 V CB -0.681 30.927 31.823 -0.358 0.000 0.648 175 V HN 0.375 nan 8.190 nan 0.000 0.447 176 Y N 1.333 121.594 120.300 -0.065 0.000 2.097 176 Y HA -0.259 4.301 4.550 0.017 0.000 0.282 176 Y C 2.431 178.332 175.900 0.003 0.000 1.152 176 Y CA 1.829 59.895 58.100 -0.058 0.000 1.136 176 Y CB -0.567 37.855 38.460 -0.064 0.000 0.975 176 Y HN 0.152 nan 8.280 nan 0.000 0.498 177 A N -0.193 122.730 122.820 0.172 0.000 1.877 177 A HA -0.201 4.129 4.320 0.017 0.000 0.216 177 A C 2.162 179.773 177.584 0.045 0.000 1.186 177 A CA 1.867 53.967 52.037 0.105 0.000 0.620 177 A CB -1.214 17.876 19.000 0.149 0.000 0.822 177 A HN 0.542 nan 8.150 nan 0.000 0.443 178 L N -0.181 121.110 121.223 0.114 0.000 2.109 178 L HA -0.045 4.305 4.340 0.017 0.000 0.207 178 L C 2.344 179.233 176.870 0.031 0.000 1.086 178 L CA 1.648 56.550 54.840 0.104 0.000 0.760 178 L CB -0.472 41.693 42.059 0.178 0.000 0.910 178 L HN 0.138 nan 8.230 nan 0.000 0.437 179 V N 0.121 120.035 119.914 -0.001 0.000 2.332 179 V HA -0.262 3.868 4.120 0.017 0.000 0.248 179 V C 2.814 178.824 176.094 -0.140 0.000 1.055 179 V CA 1.657 63.909 62.300 -0.079 0.000 1.038 179 V CB -0.832 30.921 31.823 -0.116 0.000 0.651 179 V HN 0.433 nan 8.190 nan 0.000 0.450 180 R N 0.190 120.564 120.500 -0.210 0.000 2.096 180 R HA -0.146 4.204 4.340 0.017 0.000 0.235 180 R C 2.163 178.408 176.300 -0.091 0.000 1.127 180 R CA 1.416 57.400 56.100 -0.193 0.000 0.968 180 R CB -0.606 29.552 30.300 -0.237 0.000 0.861 180 R HN 0.644 nan 8.270 nan 0.000 0.440 181 E N 0.163 120.334 120.200 -0.049 0.000 2.072 181 E HA -0.107 4.254 4.350 0.017 0.000 0.191 181 E C 2.046 178.643 176.600 -0.005 0.000 0.985 181 E CA 1.169 57.565 56.400 -0.007 0.000 0.801 181 E CB -0.012 29.705 29.700 0.028 0.000 0.750 181 E HN 0.009 nan 8.360 nan 0.000 0.452 182 V N 1.024 120.922 119.914 -0.027 0.000 2.343 182 V HA -0.254 3.877 4.120 0.017 0.000 0.247 182 V C 2.329 178.377 176.094 -0.077 0.000 1.051 182 V CA 1.808 64.065 62.300 -0.072 0.000 1.036 182 V CB -0.420 31.277 31.823 -0.209 0.000 0.654 182 V HN 0.112 nan 8.190 nan 0.000 0.451 183 R N 0.239 120.693 120.500 -0.077 0.000 2.105 183 R HA -0.119 4.231 4.340 0.017 0.000 0.239 183 R C 2.399 178.674 176.300 -0.042 0.000 1.135 183 R CA 1.393 57.455 56.100 -0.063 0.000 0.967 183 R CB -0.305 29.952 30.300 -0.070 0.000 0.861 183 R HN 0.341 nan 8.270 nan 0.000 0.442 184 R N -0.684 119.796 120.500 -0.033 0.000 2.148 184 R HA -0.035 4.316 4.340 0.017 0.000 0.227 184 R C 1.975 178.269 176.300 -0.010 0.000 1.103 184 R CA 1.115 57.204 56.100 -0.018 0.000 0.983 184 R CB -0.394 29.900 30.300 -0.010 0.000 0.874 184 R HN 0.193 nan 8.270 nan 0.000 0.451 185 V N 0.630 120.542 119.914 -0.003 0.000 3.125 185 V HA -0.071 4.059 4.120 0.017 0.000 0.249 185 V C 2.095 178.191 176.094 0.004 0.000 1.113 185 V CA 0.947 63.256 62.300 0.014 0.000 1.106 185 V CB 0.577 32.431 31.823 0.050 0.000 0.768 185 V HN 0.144 nan 8.190 nan 0.000 0.468 186 V N -2.127 117.778 119.914 -0.014 0.000 3.471 186 V HA 0.654 4.784 4.120 0.017 0.000 0.258 186 V C 1.023 177.097 176.094 -0.033 0.000 1.192 186 V CA 0.697 62.982 62.300 -0.024 0.000 1.116 186 V CB -0.558 31.243 31.823 -0.037 0.000 0.792 186 V HN 0.681 nan 8.190 nan 0.000 0.459 187 G N 1.290 110.072 108.800 -0.030 0.000 2.698 187 G HA2 -0.154 3.816 3.960 0.017 0.000 0.225 187 G HA3 -0.154 3.816 3.960 0.017 0.000 0.225 187 G C -1.191 173.694 174.900 -0.025 0.000 1.345 187 G CA -0.055 45.028 45.100 -0.029 0.000 0.871 187 G HN 0.364 nan 8.290 nan 0.000 0.540 188 P HA -0.021 nan 4.420 nan 0.000 0.221 188 P C 1.563 178.858 177.300 -0.008 0.000 1.150 188 P CA 1.394 64.485 63.100 -0.014 0.000 0.800 188 P CB 0.106 31.798 31.700 -0.014 0.000 0.787 189 R N 0.067 120.560 120.500 -0.012 0.000 2.105 189 R HA 0.100 4.451 4.340 0.017 0.000 0.214 189 R C 0.334 176.638 176.300 0.006 0.000 1.091 189 R CA 0.334 56.432 56.100 -0.003 0.000 1.007 189 R CB -0.043 30.250 30.300 -0.012 0.000 0.912 189 R HN -0.071 nan 8.270 nan 0.000 0.450 190 V N 3.377 123.287 119.914 -0.006 0.000 2.521 190 V HA -0.003 4.127 4.120 0.017 0.000 0.286 190 V C -0.165 175.934 176.094 0.008 0.000 1.034 190 V CA 0.151 62.449 62.300 -0.003 0.000 1.045 190 V CB 1.008 32.820 31.823 -0.018 0.000 0.974 190 V HN 0.243 nan 8.190 nan 0.000 0.480 191 D N 3.913 124.328 120.400 0.025 0.000 2.387 191 D HA 0.580 5.230 4.640 0.017 0.000 0.251 191 D C -0.207 176.106 176.300 0.021 0.000 1.141 191 D CA -0.097 53.939 54.000 0.060 0.000 0.987 191 D CB 1.703 42.579 40.800 0.127 0.000 1.116 191 D HN 0.331 nan 8.370 nan 0.000 0.491 192 I N 0.538 121.148 120.570 0.066 0.000 2.499 192 I HA 0.171 4.351 4.170 0.017 0.000 0.288 192 I C -0.150 176.029 176.117 0.104 0.000 1.048 192 I CA -0.698 60.618 61.300 0.027 0.000 1.062 192 I CB 1.817 39.812 38.000 -0.009 0.000 1.238 192 I HN 0.219 nan 8.210 nan 0.000 0.426 193 E N 5.702 125.940 120.200 0.063 0.000 2.202 193 E HA 0.579 4.939 4.350 0.017 0.000 0.272 193 E C -1.449 175.258 176.600 0.178 0.000 0.951 193 E CA -0.733 55.736 56.400 0.114 0.000 0.813 193 E CB 2.756 32.458 29.700 0.004 0.000 1.151 193 E HN 0.381 nan 8.360 nan 0.000 0.398 194 F N 1.534 121.512 119.950 0.047 0.000 2.529 194 F HA 0.364 4.901 4.527 0.017 0.000 0.320 194 F C -1.339 174.494 175.800 0.055 0.000 1.118 194 F CA -0.859 57.176 58.000 0.058 0.000 0.915 194 F CB 1.738 40.754 39.000 0.027 0.000 1.161 194 F HN 0.639 nan 8.300 nan 0.000 0.445 195 H N 3.792 122.274 119.070 -0.980 0.000 2.708 195 H HA 0.661 5.227 4.556 0.017 0.000 0.320 195 H C -0.677 173.980 175.328 -1.117 0.000 0.991 195 H CA -0.488 55.083 56.048 -0.794 0.000 1.243 195 H CB 1.318 30.848 29.762 -0.386 0.000 1.446 195 H HN 0.855 nan 8.280 nan 0.000 0.502 196 G N 4.438 112.563 108.800 -1.124 0.000 2.609 196 G HA2 0.211 4.181 3.960 0.017 0.000 0.308 196 G HA3 0.211 4.181 3.960 0.017 0.000 0.308 196 G C -1.060 173.615 174.900 -0.375 0.000 1.369 196 G CA -0.560 44.201 45.100 -0.565 0.000 0.958 196 G HN 0.679 nan 8.290 nan 0.000 0.499 197 H N 1.347 120.298 119.070 -0.198 0.000 2.607 197 H HA 0.128 4.694 4.556 0.017 0.000 0.367 197 H C 0.102 175.395 175.328 -0.057 0.000 1.181 197 H CA 0.107 56.085 56.048 -0.116 0.000 1.402 197 H CB 1.973 31.702 29.762 -0.055 0.000 1.474 197 H HN 0.528 nan 8.280 nan 0.000 0.596 198 N N 0.703 119.431 118.700 0.046 0.000 2.273 198 N HA -0.009 4.741 4.740 0.017 0.000 0.231 198 N C 0.068 175.605 175.510 0.045 0.000 1.134 198 N CA -0.061 53.006 53.050 0.028 0.000 0.856 198 N CB 0.150 38.637 38.487 0.000 0.000 1.068 198 N HN 0.498 nan 8.380 nan 0.000 0.510 199 D N -1.602 118.835 120.400 0.062 0.000 2.218 199 D HA -0.114 4.536 4.640 0.017 0.000 0.204 199 D C 1.002 177.316 176.300 0.024 0.000 0.976 199 D CA 1.363 55.387 54.000 0.041 0.000 0.853 199 D CB 0.143 40.961 40.800 0.030 0.000 0.939 199 D HN 0.366 nan 8.370 nan 0.000 0.481 200 T N -3.760 110.806 114.554 0.021 0.000 3.215 200 T HA 0.450 4.811 4.350 0.017 0.000 0.271 200 T C 1.446 176.154 174.700 0.013 0.000 1.012 200 T CA -0.077 62.030 62.100 0.012 0.000 0.899 200 T CB 0.488 69.359 68.868 0.004 0.000 1.089 200 T HN 0.166 nan 8.240 nan 0.000 0.552 201 G N 0.337 109.148 108.800 0.019 0.000 2.168 201 G HA2 -0.291 3.679 3.960 0.017 0.000 0.257 201 G HA3 -0.291 3.679 3.960 0.017 0.000 0.257 201 G C 0.650 175.562 174.900 0.021 0.000 0.997 201 G CA 0.094 45.208 45.100 0.023 0.000 0.708 201 G HN 0.652 nan 8.290 nan 0.000 0.520 202 C N 0.137 119.446 119.300 0.015 0.000 3.104 202 C HA 0.625 5.096 4.460 0.017 0.000 0.284 202 C C 2.784 177.786 174.990 0.021 0.000 1.326 202 C CA 0.505 59.528 59.018 0.007 0.000 1.725 202 C CB -0.591 27.140 27.740 -0.014 0.000 2.156 202 C HN 0.853 nan 8.230 nan 0.000 0.638 203 A N 1.424 124.260 122.820 0.027 0.000 1.877 203 A HA -0.113 4.217 4.320 0.017 0.000 0.216 203 A C 1.879 179.498 177.584 0.058 0.000 1.186 203 A CA 1.610 53.672 52.037 0.041 0.000 0.620 203 A CB -0.399 18.582 19.000 -0.032 0.000 0.822 203 A HN 0.555 nan 8.150 nan 0.000 0.443 204 I N -0.291 120.293 120.570 0.024 0.000 2.202 204 I HA -0.239 3.941 4.170 0.017 0.000 0.242 204 I C 2.956 179.122 176.117 0.082 0.000 1.091 204 I CA 1.030 62.361 61.300 0.052 0.000 1.368 204 I CB -0.342 37.631 38.000 -0.044 0.000 1.058 204 I HN 0.339 nan 8.210 nan 0.000 0.410 205 A N 0.903 123.746 122.820 0.039 0.000 1.933 205 A HA -0.210 4.121 4.320 0.017 0.000 0.218 205 A C 2.043 179.639 177.584 0.020 0.000 1.175 205 A CA 1.955 54.022 52.037 0.050 0.000 0.628 205 A CB -0.624 18.384 19.000 0.014 0.000 0.814 205 A HN 0.405 nan 8.150 nan 0.000 0.444 206 N N 0.345 119.008 118.700 -0.063 0.000 2.171 206 N HA -0.029 4.721 4.740 0.017 0.000 0.184 206 N C 1.889 177.068 175.510 -0.552 0.000 1.021 206 N CA 1.512 54.387 53.050 -0.291 0.000 0.854 206 N CB -0.620 37.739 38.487 -0.214 0.000 0.994 206 N HN 0.436 nan 8.380 nan 0.000 0.426 207 A N 0.289 122.974 122.820 -0.225 0.000 1.902 207 A HA -0.199 4.131 4.320 0.017 0.000 0.217 207 A C 2.172 179.715 177.584 -0.069 0.000 1.181 207 A CA 1.265 53.223 52.037 -0.131 0.000 0.623 207 A CB -1.020 17.995 19.000 0.026 0.000 0.818 207 A HN 0.439 nan 8.150 nan 0.000 0.443 208 Y N 0.752 121.037 120.300 -0.025 0.000 2.145 208 Y HA -0.175 4.385 4.550 0.017 0.000 0.286 208 Y C 2.226 178.085 175.900 -0.068 0.000 1.145 208 Y CA 2.150 60.229 58.100 -0.034 0.000 1.148 208 Y CB -0.168 38.259 38.460 -0.055 0.000 0.981 208 Y HN 0.306 nan 8.280 nan 0.000 0.507 209 E N 0.497 120.500 120.200 -0.329 0.000 2.150 209 E HA -0.143 4.217 4.350 0.017 0.000 0.193 209 E C 2.402 178.851 176.600 -0.250 0.000 0.985 209 E CA 0.974 57.193 56.400 -0.303 0.000 0.814 209 E CB -0.638 29.018 29.700 -0.074 0.000 0.752 209 E HN 0.599 nan 8.360 nan 0.000 0.466 210 A N 1.339 123.942 122.820 -0.362 0.000 1.883 210 A HA -0.176 4.155 4.320 0.017 0.000 0.217 210 A C 2.334 179.794 177.584 -0.207 0.000 1.186 210 A CA 1.278 53.133 52.037 -0.304 0.000 0.624 210 A CB -0.689 18.060 19.000 -0.418 0.000 0.822 210 A HN 0.188 nan 8.150 nan 0.000 0.444 211 I N -0.790 119.640 120.570 -0.232 0.000 2.226 211 I HA -0.260 3.920 4.170 0.017 0.000 0.245 211 I C 2.558 178.560 176.117 -0.191 0.000 1.100 211 I CA 1.724 62.921 61.300 -0.171 0.000 1.374 211 I CB -0.427 37.452 38.000 -0.201 0.000 1.057 211 I HN 0.505 nan 8.210 nan 0.000 0.413 212 E N 1.180 121.161 120.200 -0.365 0.000 2.130 212 E HA -0.271 4.089 4.350 0.017 0.000 0.196 212 E C 2.113 178.711 176.600 -0.003 0.000 0.998 212 E CA 1.492 57.782 56.400 -0.185 0.000 0.806 212 E CB -0.015 29.533 29.700 -0.252 0.000 0.738 212 E HN 0.528 nan 8.360 nan 0.000 0.459 213 A N -0.683 122.053 122.820 -0.141 0.000 2.169 213 A HA 0.201 4.531 4.320 0.017 0.000 0.212 213 A C 1.645 179.090 177.584 -0.232 0.000 1.153 213 A CA 1.112 52.897 52.037 -0.420 0.000 0.756 213 A CB 0.119 18.699 19.000 -0.701 0.000 0.813 213 A HN 0.463 nan 8.150 nan 0.000 0.471 214 G N -2.571 106.156 108.800 -0.121 0.000 2.227 214 G HA2 0.236 4.206 3.960 0.017 0.000 0.168 214 G HA3 0.236 4.206 3.960 0.017 0.000 0.168 214 G C 0.366 175.259 174.900 -0.011 0.000 1.006 214 G CA 0.009 45.075 45.100 -0.056 0.000 0.684 214 G HN 1.335 nan 8.290 nan 0.000 0.489 215 A N 0.454 123.266 122.820 -0.014 0.000 2.425 215 A HA 0.657 4.988 4.320 0.017 0.000 0.242 215 A C 1.523 179.182 177.584 0.123 0.000 1.077 215 A CA 1.578 53.646 52.037 0.052 0.000 0.781 215 A CB 0.378 19.408 19.000 0.050 0.000 1.020 215 A HN 1.377 nan 8.150 nan 0.000 0.494 216 T N -1.619 113.053 114.554 0.197 0.000 2.971 216 T HA 0.315 4.676 4.350 0.017 0.000 0.252 216 T C 0.143 174.910 174.700 0.112 0.000 1.022 216 T CA 0.500 62.724 62.100 0.206 0.000 0.980 216 T CB -0.171 68.832 68.868 0.225 0.000 1.044 216 T HN 0.692 nan 8.240 nan 0.000 0.501 217 H N 0.884 120.053 119.070 0.166 0.000 2.771 217 H HA 0.683 5.249 4.556 0.017 0.000 0.361 217 H C -0.896 174.494 175.328 0.102 0.000 1.108 217 H CA -0.936 55.199 56.048 0.144 0.000 1.201 217 H CB 2.289 32.060 29.762 0.014 0.000 1.681 217 H HN 0.262 nan 8.280 nan 0.000 0.534 218 V N -0.486 119.521 119.914 0.154 0.000 2.709 218 V HA 0.546 4.676 4.120 0.017 0.000 0.308 218 V C -0.585 175.455 176.094 -0.090 0.000 1.062 218 V CA -1.023 61.262 62.300 -0.024 0.000 0.901 218 V CB 2.147 33.768 31.823 -0.335 0.000 1.003 218 V HN 0.592 nan 8.190 nan 0.000 0.425 219 D N 3.175 123.506 120.400 -0.114 0.000 2.308 219 D HA 0.639 5.289 4.640 0.017 0.000 0.251 219 D C 0.478 176.637 176.300 -0.235 0.000 1.127 219 D CA 0.411 54.343 54.000 -0.114 0.000 0.876 219 D CB 1.734 42.511 40.800 -0.037 0.000 1.176 219 D HN 1.095 nan 8.370 nan 0.000 0.446 220 T N -1.844 112.603 114.554 -0.178 0.000 2.896 220 T HA 0.798 5.158 4.350 0.017 0.000 0.297 220 T C -0.254 174.362 174.700 -0.140 0.000 1.108 220 T CA -0.909 61.072 62.100 -0.199 0.000 1.004 220 T CB 1.724 70.480 68.868 -0.187 0.000 1.159 220 T HN 0.297 nan 8.240 nan 0.000 0.499 221 T N -0.831 113.634 114.554 -0.147 0.000 2.916 221 T HA 0.691 5.051 4.350 0.017 0.000 0.292 221 T C -0.055 174.566 174.700 -0.132 0.000 1.055 221 T CA -1.013 61.014 62.100 -0.121 0.000 1.009 221 T CB 0.774 69.578 68.868 -0.106 0.000 1.118 221 T HN 0.726 nan 8.240 nan 0.000 0.497 222 I N 2.608 123.100 120.570 -0.131 0.000 2.618 222 I HA 0.098 4.278 4.170 0.017 0.000 0.284 222 I C 0.998 177.037 176.117 -0.131 0.000 1.146 222 I CA 0.077 61.293 61.300 -0.139 0.000 1.425 222 I CB 0.052 37.969 38.000 -0.139 0.000 1.383 222 I HN 0.774 nan 8.210 nan 0.000 0.562 223 L N 5.761 126.914 121.223 -0.116 0.000 4.813 223 L HA -0.310 4.040 4.340 0.017 0.000 0.434 223 L C 1.314 178.105 176.870 -0.133 0.000 1.106 223 L CA 0.664 55.436 54.840 -0.113 0.000 0.991 223 L CB -2.031 39.946 42.059 -0.136 0.000 2.005 223 L HN 1.127 nan 8.230 nan 0.000 0.817 224 G N 0.437 109.157 108.800 -0.134 0.000 2.168 224 G HA2 -0.336 3.635 3.960 0.017 0.000 0.257 224 G HA3 -0.336 3.635 3.960 0.017 0.000 0.257 224 G C 0.386 175.172 174.900 -0.190 0.000 0.997 224 G CA 0.508 45.522 45.100 -0.143 0.000 0.708 224 G HN 0.876 nan 8.290 nan 0.000 0.520 225 I N -1.510 118.894 120.570 -0.276 0.000 2.872 225 I HA 0.553 4.734 4.170 0.017 0.000 0.291 225 I C 0.879 176.902 176.117 -0.157 0.000 1.216 225 I CA 0.523 61.554 61.300 -0.449 0.000 1.424 225 I CB 0.889 38.453 38.000 -0.726 0.000 1.351 225 I HN 0.914 nan 8.210 nan 0.000 0.592 226 G N 3.647 112.467 108.800 0.033 0.000 2.315 226 G HA2 0.139 4.109 3.960 0.017 0.000 0.294 226 G HA3 0.139 4.109 3.960 0.017 0.000 0.294 226 G C -1.480 173.585 174.900 0.275 0.000 1.300 226 G CA -0.852 44.337 45.100 0.149 0.000 0.843 226 G HN 0.961 nan 8.290 nan 0.000 0.527 227 E N 0.449 120.801 120.200 0.253 0.000 2.481 227 E HA 0.306 4.667 4.350 0.017 0.000 0.263 227 E C 1.035 177.765 176.600 0.216 0.000 0.992 227 E CA 0.615 57.146 56.400 0.217 0.000 0.938 227 E CB 0.280 30.098 29.700 0.196 0.000 0.933 227 E HN 0.649 nan 8.360 nan 0.000 0.453 228 R N 1.453 122.039 120.500 0.143 0.000 3.910 228 R HA -0.317 4.033 4.340 0.017 0.000 0.415 228 R C 0.950 177.346 176.300 0.159 0.000 0.241 228 R CA 1.563 57.734 56.100 0.119 0.000 1.327 228 R CB -1.444 28.909 30.300 0.089 0.000 1.012 228 R HN 0.856 nan 8.270 nan 0.000 0.557 229 N N 2.256 121.033 118.700 0.128 0.000 2.383 229 N HA 0.101 4.852 4.740 0.017 0.000 0.192 229 N C 0.743 176.295 175.510 0.069 0.000 1.141 229 N CA 1.338 54.450 53.050 0.103 0.000 0.851 229 N CB 0.544 39.072 38.487 0.068 0.000 0.976 229 N HN 0.889 nan 8.380 nan 0.000 0.465 230 G N 0.427 109.283 108.800 0.093 0.000 2.615 230 G HA2 -0.172 3.799 3.960 0.017 0.000 0.218 230 G HA3 -0.172 3.799 3.960 0.017 0.000 0.218 230 G C -0.370 174.402 174.900 -0.214 0.000 1.339 230 G CA -0.101 44.980 45.100 -0.031 0.000 0.884 230 G HN 0.713 nan 8.290 nan 0.000 0.559 231 I N -3.630 116.743 120.570 -0.328 0.000 3.436 231 I HA 0.806 4.987 4.170 0.017 0.000 0.300 231 I C 0.759 176.711 176.117 -0.276 0.000 1.131 231 I CA -0.570 60.453 61.300 -0.461 0.000 1.001 231 I CB 1.251 38.816 38.000 -0.725 0.000 1.305 231 I HN 0.693 nan 8.210 nan 0.000 0.494 232 T N 3.869 118.259 114.554 -0.273 0.000 2.709 232 T HA 0.070 4.430 4.350 0.017 0.000 0.269 232 T C -2.282 172.317 174.700 -0.168 0.000 1.008 232 T CA -0.101 61.886 62.100 -0.188 0.000 1.194 232 T CB -0.943 67.788 68.868 -0.229 0.000 0.986 232 T HN 0.450 nan 8.240 nan 0.000 0.508 233 P HA 0.179 nan 4.420 nan 0.000 0.284 233 P C 0.981 178.237 177.300 -0.074 0.000 1.253 233 P CA -0.744 62.299 63.100 -0.095 0.000 0.800 233 P CB 1.049 32.727 31.700 -0.036 0.000 0.961 234 L N 4.725 125.898 121.223 -0.083 0.000 1.978 234 L HA -0.161 4.189 4.340 0.017 0.000 0.218 234 L C 2.504 179.363 176.870 -0.017 0.000 1.075 234 L CA 3.058 57.867 54.840 -0.052 0.000 0.767 234 L CB -1.788 40.178 42.059 -0.154 0.000 0.890 234 L HN 0.561 nan 8.230 nan 0.000 0.434 235 G N -1.296 107.461 108.800 -0.072 0.000 2.491 235 G HA2 -0.274 3.696 3.960 0.017 0.000 0.218 235 G HA3 -0.274 3.696 3.960 0.017 0.000 0.218 235 G C 1.506 176.279 174.900 -0.211 0.000 1.180 235 G CA 0.785 45.820 45.100 -0.109 0.000 0.774 235 G HN 0.670 nan 8.290 nan 0.000 0.562 236 G N 0.150 108.767 108.800 -0.305 0.000 2.418 236 G HA2 -0.185 3.786 3.960 0.017 0.000 0.217 236 G HA3 -0.185 3.786 3.960 0.017 0.000 0.217 236 G C 1.648 176.287 174.900 -0.435 0.000 1.158 236 G CA 0.981 45.587 45.100 -0.823 0.000 0.771 236 G HN 0.366 nan 8.290 nan 0.000 0.545 237 F N 1.242 120.995 119.950 -0.328 0.000 2.146 237 F HA 0.081 4.617 4.527 0.016 0.000 0.298 237 F C 2.421 178.158 175.800 -0.104 0.000 1.096 237 F CA 1.016 58.895 58.000 -0.202 0.000 1.275 237 F CB -0.261 38.650 39.000 -0.148 0.000 1.008 237 F HN 0.044 nan 8.300 nan 0.000 0.480 238 L N -0.116 121.046 121.223 -0.103 0.000 2.083 238 L HA -0.188 4.162 4.340 0.017 0.000 0.209 238 L C 2.806 179.652 176.870 -0.039 0.000 1.083 238 L CA 1.093 55.929 54.840 -0.007 0.000 0.752 238 L CB -1.254 40.955 42.059 0.250 0.000 0.899 238 L HN 0.245 nan 8.230 nan 0.000 0.433 239 A N 0.510 123.176 122.820 -0.256 0.000 1.865 239 A HA -0.292 4.038 4.320 0.017 0.000 0.217 239 A C 2.342 179.851 177.584 -0.125 0.000 1.191 239 A CA 2.142 53.962 52.037 -0.362 0.000 0.623 239 A CB -0.565 18.140 19.000 -0.493 0.000 0.826 239 A HN 0.341 nan 8.150 nan 0.000 0.444 240 R N -0.840 119.535 120.500 -0.207 0.000 2.083 240 R HA -0.130 4.220 4.340 0.017 0.000 0.237 240 R C 1.950 178.133 176.300 -0.194 0.000 1.137 240 R CA 2.354 58.332 56.100 -0.203 0.000 0.951 240 R CB -0.477 29.668 30.300 -0.259 0.000 0.851 240 R HN 0.425 nan 8.270 nan 0.000 0.434 241 M N -0.876 118.548 119.600 -0.294 0.000 2.200 241 M HA -0.049 4.441 4.480 0.017 0.000 0.265 241 M C 2.009 178.381 176.300 0.120 0.000 1.066 241 M CA 1.213 56.429 55.300 -0.140 0.000 1.127 241 M CB -1.170 31.239 32.600 -0.319 0.000 1.379 241 M HN 0.195 nan 8.290 nan 0.000 0.420 242 Y N 2.159 122.494 120.300 0.059 0.000 2.207 242 Y HA -0.256 4.306 4.550 0.019 0.000 0.287 242 Y C 2.526 178.501 175.900 0.125 0.000 1.156 242 Y CA 2.389 60.565 58.100 0.128 0.000 1.182 242 Y CB -0.454 38.118 38.460 0.186 0.000 0.979 242 Y HN 0.450 nan 8.280 nan 0.000 0.521 243 T N -2.103 112.541 114.554 0.150 0.000 2.962 243 T HA -0.139 4.221 4.350 0.017 0.000 0.270 243 T C 1.668 176.356 174.700 -0.019 0.000 1.088 243 T CA 1.626 63.780 62.100 0.090 0.000 1.127 243 T CB -0.521 68.443 68.868 0.160 0.000 0.883 243 T HN 0.423 nan 8.240 nan 0.000 0.493 244 L N -0.659 120.554 121.223 -0.017 0.000 2.425 244 L HA 0.318 4.668 4.340 0.017 0.000 0.215 244 L C 1.349 178.231 176.870 0.021 0.000 1.065 244 L CA 0.394 55.236 54.840 0.003 0.000 0.842 244 L CB 0.058 42.135 42.059 0.030 0.000 1.033 244 L HN 0.194 nan 8.230 nan 0.000 0.474 245 Q N 0.106 119.932 119.800 0.043 0.000 3.048 245 Q HA 0.176 4.527 4.340 0.017 0.000 0.337 245 Q C -1.920 174.079 176.000 -0.002 0.000 0.845 245 Q CA -1.301 54.549 55.803 0.078 0.000 0.942 245 Q CB 1.414 30.309 28.738 0.262 0.000 1.454 245 Q HN 0.051 nan 8.270 nan 0.000 0.392 246 P HA -0.226 nan 4.420 nan 0.000 0.217 246 P C 1.032 178.242 177.300 -0.150 0.000 1.150 246 P CA 1.178 63.949 63.100 -0.548 0.000 0.832 246 P CB 0.502 31.707 31.700 -0.825 0.000 0.787 247 E N -1.013 119.143 120.200 -0.072 0.000 2.051 247 E HA -0.223 4.138 4.350 0.017 0.000 0.192 247 E C 2.181 178.788 176.600 0.012 0.000 0.991 247 E CA 0.757 57.147 56.400 -0.016 0.000 0.799 247 E CB -0.532 29.157 29.700 -0.019 0.000 0.748 247 E HN 0.058 nan 8.360 nan 0.000 0.449 248 Y N 1.059 121.297 120.300 -0.104 0.000 2.097 248 Y HA -0.253 4.307 4.550 0.017 0.000 0.282 248 Y C 2.122 177.918 175.900 -0.174 0.000 1.152 248 Y CA 1.718 59.723 58.100 -0.157 0.000 1.136 248 Y CB -0.619 37.748 38.460 -0.155 0.000 0.975 248 Y HN -0.091 nan 8.280 nan 0.000 0.498 249 V N 0.792 120.658 119.914 -0.080 0.000 2.343 249 V HA -0.307 3.823 4.120 0.017 0.000 0.247 249 V C 2.558 178.598 176.094 -0.090 0.000 1.051 249 V CA 2.380 64.641 62.300 -0.065 0.000 1.036 249 V CB -0.720 31.298 31.823 0.324 0.000 0.654 249 V HN 0.331 nan 8.190 nan 0.000 0.451 250 R N -0.317 120.186 120.500 0.006 0.000 2.115 250 R HA -0.125 4.225 4.340 0.017 0.000 0.226 250 R C 2.521 178.737 176.300 -0.140 0.000 1.100 250 R CA 1.299 57.377 56.100 -0.036 0.000 0.980 250 R CB -0.162 30.177 30.300 0.065 0.000 0.875 250 R HN 0.466 nan 8.270 nan 0.000 0.445 251 R N 1.275 121.666 120.500 -0.182 0.000 2.066 251 R HA -0.138 4.213 4.340 0.017 0.000 0.232 251 R C 2.091 178.189 176.300 -0.335 0.000 1.131 251 R CA 2.022 57.990 56.100 -0.220 0.000 0.955 251 R CB -0.084 30.096 30.300 -0.199 0.000 0.851 251 R HN 0.170 nan 8.270 nan 0.000 0.432 252 K N -1.322 118.735 120.400 -0.570 0.000 2.228 252 K HA -0.060 4.270 4.320 0.017 0.000 0.202 252 K C -0.410 175.739 176.600 -0.752 0.000 1.051 252 K CA 0.714 56.529 56.287 -0.787 0.000 0.960 252 K CB 0.150 31.906 32.500 -1.239 0.000 0.743 252 K HN 0.094 nan 8.250 nan 0.000 0.458 253 Y N 1.344 121.424 120.300 -0.365 0.000 2.499 253 Y HA 0.338 4.899 4.550 0.019 0.000 0.347 253 Y C -0.447 175.080 175.900 -0.622 0.000 0.987 253 Y CA -1.752 55.986 58.100 -0.604 0.000 1.044 253 Y CB 1.796 39.837 38.460 -0.699 0.000 1.245 253 Y HN -0.213 nan 8.280 nan 0.000 0.461 254 K N 3.708 123.741 120.400 -0.612 0.000 2.155 254 K HA 0.187 4.517 4.320 0.017 0.000 0.240 254 K C 0.685 177.119 176.600 -0.277 0.000 1.193 254 K CA 0.090 56.175 56.287 -0.336 0.000 1.104 254 K CB -0.181 32.232 32.500 -0.145 0.000 1.558 254 K HN 0.725 nan 8.250 nan 0.000 0.313 255 L N 1.562 122.664 121.223 -0.202 0.000 2.127 255 L HA -0.230 4.120 4.340 0.017 0.000 0.211 255 L C 2.465 179.409 176.870 0.123 0.000 1.089 255 L CA 1.197 56.040 54.840 0.004 0.000 0.757 255 L CB -0.411 41.461 42.059 -0.311 0.000 0.899 255 L HN 0.574 nan 8.230 nan 0.000 0.434 256 E N 1.250 121.461 120.200 0.018 0.000 2.472 256 E HA -0.254 4.106 4.350 0.017 0.000 0.200 256 E C 1.773 178.453 176.600 0.133 0.000 1.046 256 E CA 1.240 57.673 56.400 0.056 0.000 0.871 256 E CB -0.297 29.403 29.700 -0.001 0.000 0.806 256 E HN 0.725 nan 8.360 nan 0.000 0.533 257 M N -0.804 118.925 119.600 0.214 0.000 2.428 257 M HA 0.207 4.698 4.480 0.017 0.000 0.239 257 M C 1.573 178.009 176.300 0.228 0.000 1.121 257 M CA -0.091 55.342 55.300 0.223 0.000 1.019 257 M CB 0.065 32.804 32.600 0.232 0.000 1.485 257 M HN 0.003 nan 8.290 nan 0.000 0.484 258 L N 2.752 124.154 121.223 0.298 0.000 2.021 258 L HA -0.052 4.298 4.340 0.017 0.000 0.215 258 L C -0.887 176.030 176.870 0.078 0.000 1.074 258 L CA 2.535 57.479 54.840 0.173 0.000 0.760 258 L CB -1.630 40.590 42.059 0.268 0.000 0.889 258 L HN 0.187 nan 8.230 nan 0.000 0.433 259 P HA -0.155 nan 4.420 nan 0.000 0.216 259 P C 1.307 178.634 177.300 0.044 0.000 1.150 259 P CA 1.519 64.661 63.100 0.070 0.000 0.837 259 P CB -0.024 31.727 31.700 0.085 0.000 0.786 260 E N -0.580 119.651 120.200 0.051 0.000 2.077 260 E HA -0.136 4.225 4.350 0.017 0.000 0.193 260 E C 1.990 178.593 176.600 0.005 0.000 0.989 260 E CA 0.913 57.334 56.400 0.035 0.000 0.800 260 E CB -0.631 29.098 29.700 0.048 0.000 0.746 260 E HN 0.232 nan 8.360 nan 0.000 0.452 261 L N 1.042 122.251 121.223 -0.023 0.000 2.027 261 L HA -0.201 4.150 4.340 0.017 0.000 0.206 261 L C 2.052 178.881 176.870 -0.067 0.000 1.074 261 L CA 1.026 55.817 54.840 -0.081 0.000 0.745 261 L CB -0.409 41.531 42.059 -0.197 0.000 0.898 261 L HN 0.069 nan 8.230 nan 0.000 0.433 262 D N 0.076 120.443 120.400 -0.055 0.000 2.104 262 D HA -0.165 4.485 4.640 0.017 0.000 0.194 262 D C 2.368 178.660 176.300 -0.014 0.000 0.994 262 D CA 1.212 55.188 54.000 -0.040 0.000 0.830 262 D CB -0.142 40.641 40.800 -0.027 0.000 0.959 262 D HN 0.193 nan 8.370 nan 0.000 0.452 263 R N -0.103 120.399 120.500 0.002 0.000 2.081 263 R HA -0.073 4.278 4.340 0.017 0.000 0.235 263 R C 2.386 178.699 176.300 0.022 0.000 1.131 263 R CA 0.945 57.055 56.100 0.016 0.000 0.960 263 R CB -0.337 29.977 30.300 0.024 0.000 0.856 263 R HN 0.260 nan 8.270 nan 0.000 0.436 264 M N 0.588 120.197 119.600 0.015 0.000 2.065 264 M HA -0.184 4.306 4.480 0.017 0.000 0.259 264 M C 1.992 178.321 176.300 0.049 0.000 1.069 264 M CA 1.766 57.081 55.300 0.025 0.000 1.110 264 M CB 0.022 32.624 32.600 0.003 0.000 1.328 264 M HN -0.007 nan 8.290 nan 0.000 0.405 265 V N 0.793 120.728 119.914 0.036 0.000 2.358 265 V HA -0.199 3.931 4.120 0.017 0.000 0.246 265 V C 2.724 178.871 176.094 0.088 0.000 1.047 265 V CA 1.733 64.084 62.300 0.085 0.000 1.035 265 V CB -1.381 30.463 31.823 0.035 0.000 0.658 265 V HN 0.668 nan 8.190 nan 0.000 0.452 266 A N 0.141 122.985 122.820 0.039 0.000 1.892 266 A HA -0.289 4.041 4.320 0.017 0.000 0.218 266 A C 2.373 179.994 177.584 0.062 0.000 1.188 266 A CA 2.209 54.269 52.037 0.038 0.000 0.631 266 A CB -0.559 18.454 19.000 0.022 0.000 0.822 266 A HN 0.511 nan 8.150 nan 0.000 0.447 267 R N -1.383 119.153 120.500 0.060 0.000 2.081 267 R HA -0.074 4.276 4.340 0.017 0.000 0.235 267 R C 2.340 178.688 176.300 0.080 0.000 1.131 267 R CA 1.746 57.884 56.100 0.062 0.000 0.960 267 R CB -0.388 29.945 30.300 0.054 0.000 0.856 267 R HN 0.575 nan 8.270 nan 0.000 0.436 268 M N 0.253 119.923 119.600 0.116 0.000 2.117 268 M HA -0.128 4.362 4.480 0.017 0.000 0.262 268 M C 2.202 178.557 176.300 0.091 0.000 1.065 268 M CA 1.468 56.858 55.300 0.149 0.000 1.114 268 M CB -0.018 32.769 32.600 0.313 0.000 1.361 268 M HN 0.121 nan 8.290 nan 0.000 0.408 269 V N -3.066 116.912 119.914 0.106 0.000 3.649 269 V HA 0.405 4.535 4.120 0.017 0.000 0.275 269 V C 1.005 177.165 176.094 0.110 0.000 1.281 269 V CA 0.472 62.831 62.300 0.097 0.000 1.143 269 V CB -0.907 31.056 31.823 0.233 0.000 0.892 269 V HN 0.656 nan 8.190 nan 0.000 0.441 270 G N 0.821 109.672 108.800 0.086 0.000 2.256 270 G HA2 -0.128 3.842 3.960 0.017 0.000 0.272 270 G HA3 -0.128 3.842 3.960 0.017 0.000 0.272 270 G C -0.045 174.905 174.900 0.084 0.000 1.076 270 G CA 0.587 45.727 45.100 0.067 0.000 0.882 270 G HN 1.818 nan 8.290 nan 0.000 0.497 271 V N -4.093 115.880 119.914 0.098 0.000 3.019 271 V HA 0.942 5.072 4.120 0.017 0.000 0.317 271 V C 0.069 176.199 176.094 0.059 0.000 1.094 271 V CA -1.630 60.725 62.300 0.092 0.000 1.000 271 V CB 2.156 34.053 31.823 0.124 0.000 1.060 271 V HN 0.168 nan 8.190 nan 0.000 0.443 272 E N 1.571 121.803 120.200 0.054 0.000 2.266 272 E HA 0.480 4.841 4.350 0.017 0.000 0.277 272 E C -0.227 176.391 176.600 0.030 0.000 1.018 272 E CA -0.567 55.859 56.400 0.043 0.000 0.840 272 E CB 1.902 31.631 29.700 0.049 0.000 1.082 272 E HN 0.697 nan 8.360 nan 0.000 0.395 273 I N 4.176 124.757 120.570 0.019 0.000 2.742 273 I HA -0.046 4.134 4.170 0.017 0.000 0.287 273 I C -1.819 174.292 176.117 -0.010 0.000 1.186 273 I CA -1.211 60.085 61.300 -0.006 0.000 1.417 273 I CB -0.169 37.828 38.000 -0.004 0.000 1.377 273 I HN 0.103 nan 8.210 nan 0.000 0.556 274 P HA -0.140 nan 4.420 nan 0.000 0.264 274 P C 0.631 177.850 177.300 -0.135 0.000 1.179 274 P CA 0.102 63.141 63.100 -0.101 0.000 0.763 274 P CB 0.279 31.848 31.700 -0.219 0.000 0.806 275 F N 2.474 122.396 119.950 -0.047 0.000 2.192 275 F HA -0.224 4.308 4.527 0.007 0.000 0.301 275 F C 1.120 176.879 175.800 -0.069 0.000 1.079 275 F CA 1.550 59.524 58.000 -0.043 0.000 1.303 275 F CB -1.052 37.929 39.000 -0.033 0.000 1.024 275 F HN 0.217 nan 8.300 nan 0.000 0.494 276 N N -0.234 117.880 118.700 -0.977 0.000 2.234 276 N HA 0.028 4.778 4.740 0.017 0.000 0.227 276 N C -0.517 174.632 175.510 -0.602 0.000 1.151 276 N CA -0.373 52.206 53.050 -0.786 0.000 0.865 276 N CB -1.170 36.628 38.487 -1.148 0.000 1.066 276 N HN 0.460 nan 8.380 nan 0.000 0.515 277 N N 1.034 119.462 118.700 -0.454 0.000 2.412 277 N HA -0.110 4.641 4.740 0.017 0.000 0.254 277 N C -0.682 174.617 175.510 -0.351 0.000 1.232 277 N CA -0.087 52.730 53.050 -0.388 0.000 0.880 277 N CB 0.422 38.790 38.487 -0.197 0.000 1.076 277 N HN 0.079 nan 8.380 nan 0.000 0.458 278 Y N 4.629 124.820 120.300 -0.181 0.000 2.881 278 Y HA -0.111 4.452 4.550 0.020 0.000 0.335 278 Y C 1.813 177.588 175.900 -0.208 0.000 1.263 278 Y CA 0.537 58.520 58.100 -0.195 0.000 1.572 278 Y CB -0.091 38.260 38.460 -0.182 0.000 1.237 278 Y HN 0.549 nan 8.280 nan 0.000 0.568 279 I N -0.671 119.831 120.570 -0.113 0.000 4.407 279 I HA -0.537 3.643 4.170 0.017 0.000 0.066 279 I C 1.738 177.924 176.117 0.116 0.000 0.591 279 I CA 2.018 63.284 61.300 -0.057 0.000 1.050 279 I CB -1.232 36.609 38.000 -0.264 0.000 0.939 279 I HN 0.738 nan 8.210 nan 0.000 0.169 280 T N -0.517 114.060 114.554 0.038 0.000 3.044 280 T HA 0.373 4.734 4.350 0.017 0.000 0.250 280 T C 0.963 175.685 174.700 0.037 0.000 1.081 280 T CA 0.477 62.618 62.100 0.068 0.000 1.040 280 T CB -0.187 68.704 68.868 0.039 0.000 0.962 280 T HN 0.640 nan 8.240 nan 0.000 0.506 281 G N 1.022 109.806 108.800 -0.026 0.000 2.554 281 G HA2 0.210 4.180 3.960 0.017 0.000 0.238 281 G HA3 0.210 4.180 3.960 0.017 0.000 0.238 281 G C 0.594 175.508 174.900 0.023 0.000 1.259 281 G CA -0.278 44.795 45.100 -0.045 0.000 0.843 281 G HN 0.409 nan 8.290 nan 0.000 0.582 282 E N -0.080 120.153 120.200 0.055 0.000 2.114 282 E HA -0.231 4.129 4.350 0.017 0.000 0.199 282 E C 2.105 178.764 176.600 0.099 0.000 1.008 282 E CA 1.849 58.302 56.400 0.089 0.000 0.810 282 E CB 0.021 29.782 29.700 0.102 0.000 0.739 282 E HN 0.555 nan 8.360 nan 0.000 0.456 283 T N -3.142 111.467 114.554 0.092 0.000 3.134 283 T HA 0.467 4.827 4.350 0.017 0.000 0.260 283 T C 1.390 176.095 174.700 0.008 0.000 1.027 283 T CA 0.290 62.443 62.100 0.088 0.000 0.913 283 T CB 0.782 69.742 68.868 0.155 0.000 1.046 283 T HN 0.218 nan 8.240 nan 0.000 0.553 284 A N 0.916 123.695 122.820 -0.068 0.000 2.024 284 A HA 0.170 4.500 4.320 0.017 0.000 0.220 284 A C 1.362 178.657 177.584 -0.481 0.000 1.164 284 A CA 0.986 52.840 52.037 -0.304 0.000 0.643 284 A CB -0.733 18.031 19.000 -0.394 0.000 0.806 284 A HN 0.613 nan 8.150 nan 0.000 0.451 285 F N -0.506 119.465 119.950 0.035 0.000 2.706 285 F HA 0.190 4.727 4.527 0.015 0.000 0.313 285 F C 1.222 177.054 175.800 0.054 0.000 1.096 285 F CA 0.293 58.314 58.000 0.035 0.000 1.219 285 F CB 0.292 39.320 39.000 0.047 0.000 1.051 285 F HN 0.172 nan 8.300 nan 0.000 0.568 286 S N -0.584 115.222 115.700 0.177 0.000 2.747 286 S HA 0.765 5.246 4.470 0.017 0.000 0.300 286 S C -0.757 173.944 174.600 0.169 0.000 1.121 286 S CA -0.424 57.855 58.200 0.131 0.000 0.995 286 S CB 1.724 64.965 63.200 0.068 0.000 1.113 286 S HN 0.395 nan 8.310 nan 0.000 0.547 287 H N -1.763 117.342 119.070 0.058 0.000 2.960 287 H HA 0.711 5.278 4.556 0.018 0.000 0.323 287 H C -1.169 174.196 175.328 0.062 0.000 1.326 287 H CA -1.245 54.840 56.048 0.061 0.000 1.124 287 H CB 0.463 30.264 29.762 0.066 0.000 1.853 287 H HN 0.618 nan 8.280 nan 0.000 0.536 288 K N 1.237 121.733 120.400 0.160 0.000 2.402 288 K HA 0.417 4.747 4.320 0.017 0.000 0.285 288 K C -0.205 176.437 176.600 0.071 0.000 1.054 288 K CA 0.320 56.657 56.287 0.084 0.000 1.001 288 K CB -0.092 32.478 32.500 0.118 0.000 0.946 288 K HN 0.791 nan 8.250 nan 0.000 0.473 289 A N 3.948 126.741 122.820 -0.046 0.000 2.566 289 A HA 0.391 4.721 4.320 0.017 0.000 0.245 289 A C 1.374 179.000 177.584 0.069 0.000 1.056 289 A CA 0.803 52.826 52.037 -0.023 0.000 0.757 289 A CB -0.893 18.084 19.000 -0.039 0.000 0.979 289 A HN 1.321 nan 8.150 nan 0.000 0.508 290 G N 1.625 110.499 108.800 0.124 0.000 2.217 290 G HA2 -0.226 3.744 3.960 0.017 0.000 0.246 290 G HA3 -0.226 3.744 3.960 0.017 0.000 0.246 290 G C 0.699 175.689 174.900 0.149 0.000 0.990 290 G CA 0.524 45.696 45.100 0.119 0.000 0.627 290 G HN 0.601 nan 8.290 nan 0.000 0.522 291 M N 0.881 120.605 119.600 0.207 0.000 2.495 291 M HA 0.220 4.710 4.480 0.017 0.000 0.237 291 M C 0.784 177.230 176.300 0.243 0.000 1.131 291 M CA 0.155 55.574 55.300 0.199 0.000 1.032 291 M CB -0.510 32.205 32.600 0.192 0.000 1.513 291 M HN 0.345 nan 8.290 nan 0.000 0.488 292 H N 1.750 120.932 119.070 0.186 0.000 3.092 292 H HA 0.327 4.893 4.556 0.017 0.000 0.263 292 H C -0.992 174.428 175.328 0.154 0.000 1.611 292 H CA 0.063 56.195 56.048 0.141 0.000 1.457 292 H CB -0.324 29.408 29.762 -0.050 0.000 1.731 292 H HN 0.202 nan 8.280 nan 0.000 0.532 293 L N 3.614 124.847 121.223 0.016 0.000 2.322 293 L HA 0.193 4.544 4.340 0.017 0.000 0.279 293 L C 1.734 178.581 176.870 -0.038 0.000 1.036 293 L CA -0.576 54.271 54.840 0.011 0.000 0.807 293 L CB 1.708 43.773 42.059 0.009 0.000 1.226 293 L HN 0.353 nan 8.230 nan 0.000 0.433 294 K N 1.680 122.083 120.400 0.005 0.000 2.280 294 K HA -0.147 4.184 4.320 0.017 0.000 0.202 294 K C 1.772 178.359 176.600 -0.021 0.000 1.047 294 K CA 1.328 57.619 56.287 0.007 0.000 0.942 294 K CB 0.024 32.540 32.500 0.027 0.000 0.739 294 K HN 0.818 nan 8.250 nan 0.000 0.457 295 A N 0.754 123.554 122.820 -0.034 0.000 2.015 295 A HA -0.087 4.243 4.320 0.017 0.000 0.219 295 A C 1.881 179.402 177.584 -0.106 0.000 1.163 295 A CA 1.092 53.097 52.037 -0.053 0.000 0.646 295 A CB -0.243 18.731 19.000 -0.043 0.000 0.806 295 A HN 0.168 nan 8.150 nan 0.000 0.448 296 I N -2.915 117.559 120.570 -0.160 0.000 2.499 296 I HA 0.056 4.236 4.170 0.017 0.000 0.243 296 I C 0.213 176.053 176.117 -0.462 0.000 1.085 296 I CA 0.361 61.452 61.300 -0.348 0.000 1.422 296 I CB -0.110 37.619 38.000 -0.452 0.000 1.165 296 I HN 0.204 nan 8.210 nan 0.000 0.440 297 Y N 0.397 120.599 120.300 -0.163 0.000 2.387 297 Y HA 0.375 4.935 4.550 0.017 0.000 0.336 297 Y C 1.056 176.935 175.900 -0.035 0.000 1.067 297 Y CA -0.585 57.455 58.100 -0.100 0.000 1.114 297 Y CB 1.334 39.686 38.460 -0.179 0.000 1.208 297 Y HN -0.073 nan 8.280 nan 0.000 0.458 298 I N 0.476 121.158 120.570 0.186 0.000 2.233 298 I HA -0.199 3.981 4.170 0.017 0.000 0.243 298 I C 0.751 176.954 176.117 0.143 0.000 1.093 298 I CA 0.866 62.244 61.300 0.129 0.000 1.380 298 I CB -0.153 37.913 38.000 0.110 0.000 1.067 298 I HN 0.579 nan 8.210 nan 0.000 0.413 299 N N 2.589 121.409 118.700 0.200 0.000 2.452 299 N HA 0.033 4.783 4.740 0.017 0.000 0.266 299 N C -1.589 174.002 175.510 0.135 0.000 1.175 299 N CA -1.114 51.990 53.050 0.090 0.000 0.945 299 N CB 1.323 39.762 38.487 -0.080 0.000 1.063 299 N HN 0.045 nan 8.380 nan 0.000 0.472 300 P HA -0.079 nan 4.420 nan 0.000 0.222 300 P C 0.124 177.486 177.300 0.103 0.000 1.147 300 P CA 0.903 64.081 63.100 0.130 0.000 0.790 300 P CB 0.561 32.291 31.700 0.050 0.000 0.780 301 E N 0.563 120.705 120.200 -0.098 0.000 2.231 301 E HA 0.481 4.841 4.350 0.017 0.000 0.277 301 E C -0.621 175.556 176.600 -0.704 0.000 0.999 301 E CA -0.949 55.242 56.400 -0.349 0.000 0.827 301 E CB 0.702 30.225 29.700 -0.295 0.000 1.101 301 E HN -0.007 nan 8.360 nan 0.000 0.393 302 A N 4.482 126.640 122.820 -1.103 0.000 2.522 302 A HA 0.139 4.469 4.320 0.017 0.000 0.256 302 A C -0.675 176.675 177.584 -0.391 0.000 1.086 302 A CA 0.034 51.528 52.037 -0.905 0.000 0.763 302 A CB -0.455 18.010 19.000 -0.891 0.000 1.024 302 A HN 0.646 nan 8.150 nan 0.000 0.502 303 Y N 0.864 120.990 120.300 -0.290 0.000 2.652 303 Y HA 0.174 4.734 4.550 0.016 0.000 0.344 303 Y C 1.126 176.954 175.900 -0.118 0.000 1.254 303 Y CA 1.123 59.126 58.100 -0.161 0.000 1.480 303 Y CB 0.605 38.984 38.460 -0.135 0.000 1.345 303 Y HN 0.723 nan 8.280 nan 0.000 0.617 304 E N 4.662 124.897 120.200 0.059 0.000 2.409 304 E HA 0.198 4.558 4.350 0.017 0.000 0.259 304 E C -1.947 174.657 176.600 0.007 0.000 0.932 304 E CA -1.658 54.761 56.400 0.032 0.000 0.809 304 E CB 1.093 30.820 29.700 0.046 0.000 1.341 304 E HN 0.480 nan 8.360 nan 0.000 0.405 305 P HA -0.061 nan 4.420 nan 0.000 0.219 305 P C -0.401 176.900 177.300 0.000 0.000 1.150 305 P CA 0.990 63.990 63.100 -0.167 0.000 0.814 305 P CB 0.054 31.483 31.700 -0.451 0.000 0.787 306 Y N -3.618 116.879 120.300 0.328 0.000 2.624 306 Y HA 0.666 5.226 4.550 0.015 0.000 0.334 306 Y C -3.220 172.910 175.900 0.383 0.000 1.155 306 Y CA -3.245 55.102 58.100 0.412 0.000 1.046 306 Y CB 0.015 38.806 38.460 0.552 0.000 1.316 306 Y HN -0.327 nan 8.280 nan 0.000 0.457 307 P HA 0.274 nan 4.420 nan 0.000 0.290 307 P C -2.286 175.069 177.300 0.091 0.000 1.276 307 P CA -2.080 61.126 63.100 0.178 0.000 0.808 307 P CB 1.643 33.402 31.700 0.098 0.000 0.966 308 P HA -0.167 nan 4.420 nan 0.000 0.216 308 P C 1.015 178.235 177.300 -0.132 0.000 1.150 308 P CA 1.554 64.281 63.100 -0.622 0.000 0.837 308 P CB 0.161 31.183 31.700 -1.129 0.000 0.786 309 E N -0.405 119.719 120.200 -0.126 0.000 2.204 309 E HA -0.087 4.273 4.350 0.017 0.000 0.195 309 E C 2.059 178.609 176.600 -0.084 0.000 0.990 309 E CA 0.482 56.838 56.400 -0.074 0.000 0.821 309 E CB -1.122 28.537 29.700 -0.068 0.000 0.750 309 E HN 0.008 nan 8.360 nan 0.000 0.477 310 V N 0.013 119.843 119.914 -0.141 0.000 2.392 310 V HA -0.217 3.914 4.120 0.017 0.000 0.249 310 V C 0.948 176.731 176.094 -0.518 0.000 1.059 310 V CA 1.454 63.533 62.300 -0.367 0.000 1.051 310 V CB -0.317 31.167 31.823 -0.564 0.000 0.658 310 V HN 0.270 nan 8.190 nan 0.000 0.455 311 F N 0.099 119.998 119.950 -0.084 0.000 2.668 311 F HA 0.481 5.019 4.527 0.019 0.000 0.297 311 F C 1.628 177.439 175.800 0.018 0.000 1.124 311 F CA 0.402 58.390 58.000 -0.020 0.000 1.353 311 F CB -0.185 38.825 39.000 0.017 0.000 0.992 311 F HN 0.189 nan 8.300 nan 0.000 0.524 312 G N 0.728 109.583 108.800 0.091 0.000 2.179 312 G HA2 -0.263 3.707 3.960 0.017 0.000 0.257 312 G HA3 -0.263 3.707 3.960 0.017 0.000 0.257 312 G C -0.093 174.850 174.900 0.073 0.000 1.010 312 G CA 0.215 45.357 45.100 0.070 0.000 0.736 312 G HN 0.204 nan 8.290 nan 0.000 0.513 313 V N 0.643 120.598 119.914 0.068 0.000 2.427 313 V HA 0.440 4.570 4.120 0.017 0.000 0.286 313 V C 0.838 176.912 176.094 -0.033 0.000 1.034 313 V CA -0.636 61.691 62.300 0.046 0.000 0.893 313 V CB 1.609 33.493 31.823 0.103 0.000 0.982 313 V HN 0.368 nan 8.190 nan 0.000 0.452 338 L N 1.985 123.229 121.223 0.035 0.000 2.470 338 L HA 0.511 4.861 4.340 0.017 0.000 0.243 338 L C 0.997 177.821 176.870 -0.077 0.000 1.227 338 L CA -0.327 54.466 54.840 -0.079 0.000 0.824 338 L CB 0.484 42.420 42.059 -0.204 0.000 1.175 338 L HN 0.841 nan 8.230 nan 0.000 0.503 339 H N -1.264 117.592 119.070 -0.356 0.000 2.797 339 H HA 0.487 5.053 4.556 0.017 0.000 0.372 339 H C -1.790 173.162 175.328 -0.627 0.000 1.168 339 H CA -0.634 55.237 56.048 -0.295 0.000 1.163 339 H CB 1.486 31.175 29.762 -0.121 0.000 1.778 339 H HN 0.362 nan 8.280 nan 0.000 0.551 340 Y N -0.639 119.680 120.300 0.031 0.000 2.499 340 Y HA 0.472 5.032 4.550 0.017 0.000 0.347 340 Y C 1.051 176.984 175.900 0.055 0.000 0.987 340 Y CA 0.150 58.236 58.100 -0.022 0.000 1.044 340 Y CB 2.357 40.827 38.460 0.016 0.000 1.245 340 Y HN 1.042 nan 8.280 nan 0.000 0.461 341 G N 1.295 110.180 108.800 0.141 0.000 2.184 341 G HA2 -0.289 3.681 3.960 0.017 0.000 0.206 341 G HA3 -0.289 3.681 3.960 0.017 0.000 0.206 341 G C 0.902 175.806 174.900 0.008 0.000 0.995 341 G CA 0.373 45.520 45.100 0.078 0.000 0.651 341 G HN 0.616 nan 8.290 nan 0.000 0.511 342 E N 0.799 121.005 120.200 0.010 0.000 2.106 342 E HA -0.029 4.332 4.350 0.017 0.000 0.192 342 E C 2.303 178.910 176.600 0.012 0.000 0.984 342 E CA 1.718 58.139 56.400 0.035 0.000 0.806 342 E CB -0.031 29.686 29.700 0.027 0.000 0.750 342 E HN 0.525 nan 8.360 nan 0.000 0.458 343 E N 0.604 120.798 120.200 -0.010 0.000 2.051 343 E HA -0.191 4.169 4.350 0.017 0.000 0.192 343 E C 1.966 178.596 176.600 0.050 0.000 0.991 343 E CA 0.984 57.389 56.400 0.009 0.000 0.799 343 E CB -0.203 29.499 29.700 0.003 0.000 0.748 343 E HN 0.351 nan 8.360 nan 0.000 0.449 344 E N 0.645 120.855 120.200 0.017 0.000 2.106 344 E HA -0.121 4.239 4.350 0.017 0.000 0.192 344 E C 2.217 178.740 176.600 -0.128 0.000 0.984 344 E CA 0.244 56.633 56.400 -0.020 0.000 0.806 344 E CB -0.235 29.463 29.700 -0.004 0.000 0.750 344 E HN 0.121 nan 8.360 nan 0.000 0.458 345 L N 1.202 122.328 121.223 -0.161 0.000 2.017 345 L HA -0.187 4.164 4.340 0.017 0.000 0.208 345 L C 2.488 179.327 176.870 -0.051 0.000 1.073 345 L CA 1.887 56.628 54.840 -0.165 0.000 0.745 345 L CB -0.720 41.269 42.059 -0.118 0.000 0.894 345 L HN 0.232 nan 8.230 nan 0.000 0.432 346 H N 0.052 119.080 119.070 -0.070 0.000 2.290 346 H HA -0.227 4.339 4.556 0.017 0.000 0.298 346 H C 2.431 177.746 175.328 -0.022 0.000 1.087 346 H CA 2.266 58.291 56.048 -0.037 0.000 1.291 346 H CB 0.038 29.785 29.762 -0.025 0.000 1.369 346 H HN 0.345 nan 8.280 nan 0.000 0.492 347 R N 0.430 120.989 120.500 0.097 0.000 2.083 347 R HA -0.107 4.243 4.340 0.017 0.000 0.237 347 R C 2.490 178.800 176.300 0.016 0.000 1.137 347 R CA 1.711 57.843 56.100 0.053 0.000 0.951 347 R CB -0.298 30.052 30.300 0.083 0.000 0.851 347 R HN 0.200 nan 8.270 nan 0.000 0.434 348 V N 0.995 120.910 119.914 0.002 0.000 2.261 348 V HA -0.276 3.854 4.120 0.017 0.000 0.246 348 V C 2.630 178.720 176.094 -0.006 0.000 1.047 348 V CA 2.388 64.701 62.300 0.021 0.000 1.015 348 V CB -0.889 30.894 31.823 -0.066 0.000 0.642 348 V HN 0.691 nan 8.190 nan 0.000 0.446 349 T N -2.472 112.039 114.554 -0.073 0.000 2.746 349 T HA -0.267 4.094 4.350 0.017 0.000 0.267 349 T C 1.862 176.508 174.700 -0.090 0.000 1.039 349 T CA 1.326 63.374 62.100 -0.086 0.000 1.142 349 T CB -0.365 68.441 68.868 -0.104 0.000 0.866 349 T HN 0.363 nan 8.240 nan 0.000 0.444 350 Q N 0.363 120.084 119.800 -0.131 0.000 2.084 350 Q HA -0.142 4.208 4.340 0.017 0.000 0.202 350 Q C 2.277 178.270 176.000 -0.012 0.000 0.978 350 Q CA 2.046 57.779 55.803 -0.117 0.000 0.844 350 Q CB -0.600 28.017 28.738 -0.202 0.000 0.898 350 Q HN 0.791 nan 8.270 nan 0.000 0.426 351 H N 0.555 119.583 119.070 -0.070 0.000 2.357 351 H HA 0.016 4.582 4.556 0.017 0.000 0.301 351 H C 1.967 177.277 175.328 -0.031 0.000 1.082 351 H CA 1.458 57.485 56.048 -0.036 0.000 1.342 351 H CB -0.243 29.509 29.762 -0.016 0.000 1.389 351 H HN 0.124 nan 8.280 nan 0.000 0.511 352 I N -0.005 120.474 120.570 -0.151 0.000 2.226 352 I HA -0.227 3.953 4.170 0.017 0.000 0.245 352 I C 2.404 178.433 176.117 -0.146 0.000 1.100 352 I CA 1.466 62.652 61.300 -0.190 0.000 1.374 352 I CB -0.239 37.704 38.000 -0.095 0.000 1.057 352 I HN 0.174 nan 8.210 nan 0.000 0.413 353 K N 1.631 121.972 120.400 -0.098 0.000 2.057 353 K HA -0.133 4.198 4.320 0.017 0.000 0.207 353 K C 2.016 178.572 176.600 -0.073 0.000 1.049 353 K CA 1.780 58.022 56.287 -0.076 0.000 0.931 353 K CB -0.423 32.039 32.500 -0.064 0.000 0.714 353 K HN 0.286 nan 8.250 nan 0.000 0.440 354 A N 0.592 123.368 122.820 -0.074 0.000 1.877 354 A HA -0.092 4.239 4.320 0.017 0.000 0.216 354 A C 2.244 179.786 177.584 -0.070 0.000 1.186 354 A CA 1.589 53.597 52.037 -0.047 0.000 0.620 354 A CB -0.715 18.285 19.000 0.001 0.000 0.822 354 A HN 0.313 nan 8.150 nan 0.000 0.443 355 L N -0.707 120.431 121.223 -0.143 0.000 2.012 355 L HA -0.240 4.110 4.340 0.017 0.000 0.210 355 L C 3.135 179.953 176.870 -0.086 0.000 1.073 355 L CA 1.193 55.951 54.840 -0.136 0.000 0.748 355 L CB -0.615 41.304 42.059 -0.234 0.000 0.891 355 L HN 0.452 nan 8.230 nan 0.000 0.431 356 A N -0.123 122.645 122.820 -0.086 0.000 1.883 356 A HA -0.244 4.087 4.320 0.017 0.000 0.217 356 A C 1.908 179.467 177.584 -0.042 0.000 1.186 356 A CA 2.110 54.111 52.037 -0.059 0.000 0.624 356 A CB -0.559 18.407 19.000 -0.056 0.000 0.822 356 A HN 0.395 nan 8.150 nan 0.000 0.444 357 D N -0.739 119.637 120.400 -0.040 0.000 2.269 357 D HA -0.055 4.595 4.640 0.017 0.000 0.208 357 D C 1.854 178.142 176.300 -0.020 0.000 0.963 357 D CA 0.661 54.645 54.000 -0.026 0.000 0.864 357 D CB -0.264 40.522 40.800 -0.023 0.000 0.936 357 D HN 0.459 nan 8.370 nan 0.000 0.505 358 R N -0.194 120.293 120.500 -0.022 0.000 2.297 358 R HA 0.146 4.496 4.340 0.017 0.000 0.197 358 R C 1.142 177.435 176.300 -0.013 0.000 0.943 358 R CA 0.496 56.588 56.100 -0.013 0.000 1.038 358 R CB 0.335 30.630 30.300 -0.009 0.000 0.957 358 R HN 0.073 nan 8.270 nan 0.000 0.484 359 G N 1.654 110.443 108.800 -0.019 0.000 2.198 359 G HA2 -0.312 3.659 3.960 0.017 0.000 0.260 359 G HA3 -0.312 3.659 3.960 0.017 0.000 0.260 359 G C 0.372 175.262 174.900 -0.017 0.000 1.025 359 G CA 0.300 45.390 45.100 -0.017 0.000 0.769 359 G HN 0.431 nan 8.290 nan 0.000 0.507 360 Q N -1.450 118.335 119.800 -0.025 0.000 2.159 360 Q HA 0.382 4.733 4.340 0.017 0.000 0.217 360 Q C 0.641 176.617 176.000 -0.041 0.000 0.818 360 Q CA -0.456 55.332 55.803 -0.025 0.000 1.008 360 Q CB 0.820 29.547 28.738 -0.018 0.000 1.148 360 Q HN 0.415 nan 8.270 nan 0.000 0.491 361 L N 2.573 123.766 121.223 -0.050 0.000 2.334 361 L HA 0.190 4.541 4.340 0.017 0.000 0.286 361 L C 0.088 176.933 176.870 -0.042 0.000 1.108 361 L CA 0.343 55.147 54.840 -0.061 0.000 0.875 361 L CB 0.248 42.265 42.059 -0.069 0.000 1.246 361 L HN 0.046 nan 8.230 nan 0.000 0.439 362 T N 0.692 115.223 114.554 -0.037 0.000 2.936 362 T HA 0.373 4.733 4.350 0.017 0.000 0.282 362 T C 1.474 176.158 174.700 -0.027 0.000 1.003 362 T CA -0.855 61.229 62.100 -0.027 0.000 1.005 362 T CB 0.960 69.814 68.868 -0.023 0.000 1.097 362 T HN 0.434 nan 8.240 nan 0.000 0.532 363 L N 0.090 121.300 121.223 -0.022 0.000 2.079 363 L HA -0.108 4.242 4.340 0.017 0.000 0.210 363 L C 2.790 179.647 176.870 -0.021 0.000 1.081 363 L CA 1.544 56.372 54.840 -0.020 0.000 0.752 363 L CB -0.699 41.350 42.059 -0.017 0.000 0.896 363 L HN 0.750 nan 8.230 nan 0.000 0.433 364 E N -0.184 119.999 120.200 -0.027 0.000 2.077 364 E HA -0.205 4.156 4.350 0.017 0.000 0.193 364 E C 2.202 178.784 176.600 -0.031 0.000 0.989 364 E CA 0.991 57.371 56.400 -0.035 0.000 0.800 364 E CB -0.048 29.624 29.700 -0.047 0.000 0.746 364 E HN 0.348 nan 8.360 nan 0.000 0.452 365 E N 0.391 120.575 120.200 -0.027 0.000 2.051 365 E HA -0.144 4.216 4.350 0.017 0.000 0.192 365 E C 2.271 178.865 176.600 -0.009 0.000 0.991 365 E CA 0.766 57.154 56.400 -0.019 0.000 0.799 365 E CB -0.213 29.467 29.700 -0.034 0.000 0.748 365 E HN 0.297 nan 8.360 nan 0.000 0.449 366 L N 1.280 122.494 121.223 -0.016 0.000 2.046 366 L HA -0.204 4.147 4.340 0.017 0.000 0.208 366 L C 2.505 179.384 176.870 0.014 0.000 1.077 366 L CA 1.281 56.120 54.840 -0.002 0.000 0.747 366 L CB -0.429 41.625 42.059 -0.009 0.000 0.896 366 L HN 0.135 nan 8.230 nan 0.000 0.432 367 D N 0.741 121.142 120.400 0.002 0.000 2.092 367 D HA -0.243 4.407 4.640 0.017 0.000 0.193 367 D C 2.226 178.527 176.300 0.001 0.000 0.994 367 D CA 1.824 55.826 54.000 0.002 0.000 0.828 367 D CB 0.126 40.921 40.800 -0.009 0.000 0.963 367 D HN 0.400 nan 8.370 nan 0.000 0.450 368 R N 0.251 120.744 120.500 -0.011 0.000 2.189 368 R HA -0.005 4.345 4.340 0.017 0.000 0.218 368 R C 2.504 178.810 176.300 0.009 0.000 1.074 368 R CA 0.809 56.893 56.100 -0.027 0.000 0.991 368 R CB -0.507 29.758 30.300 -0.058 0.000 0.883 368 R HN 0.241 nan 8.270 nan 0.000 0.457 369 I N 0.748 121.353 120.570 0.058 0.000 2.406 369 I HA -0.131 4.049 4.170 0.017 0.000 0.249 369 I C 1.867 178.104 176.117 0.200 0.000 1.122 369 I CA 1.051 62.431 61.300 0.132 0.000 1.431 369 I CB 0.112 38.199 38.000 0.146 0.000 1.087 369 I HN 0.157 nan 8.210 nan 0.000 0.424 370 L N -0.560 120.753 121.223 0.150 0.000 2.609 370 L HA 0.145 4.495 4.340 0.017 0.000 0.230 370 L C 2.431 179.388 176.870 0.144 0.000 1.087 370 L CA 0.078 55.045 54.840 0.211 0.000 0.874 370 L CB -0.222 41.917 42.059 0.133 0.000 1.114 370 L HN 0.085 nan 8.230 nan 0.000 0.488 371 R N 1.641 122.171 120.500 0.049 0.000 2.105 371 R HA -0.217 4.134 4.340 0.017 0.000 0.239 371 R C 2.069 178.340 176.300 -0.049 0.000 1.135 371 R CA 2.063 58.165 56.100 0.003 0.000 0.967 371 R CB -0.059 30.227 30.300 -0.023 0.000 0.861 371 R HN 0.539 nan 8.270 nan 0.000 0.442 372 E N -1.126 118.985 120.200 -0.149 0.000 2.347 372 E HA -0.187 4.173 4.350 0.017 0.000 0.196 372 E C 1.214 177.537 176.600 -0.462 0.000 1.008 372 E CA 0.846 57.042 56.400 -0.340 0.000 0.852 372 E CB -0.218 29.185 29.700 -0.495 0.000 0.783 372 E HN 0.541 nan 8.360 nan 0.000 0.505 373 W N 0.525 121.824 121.300 -0.003 0.000 2.704 373 W HA 0.319 4.989 4.660 0.017 0.000 0.266 373 W C 2.013 178.533 176.519 0.002 0.000 1.266 373 W CA -0.202 57.145 57.345 0.003 0.000 1.377 373 W CB 0.279 29.744 29.460 0.007 0.000 1.082 373 W HN -0.017 nan 8.180 nan 0.000 0.608 374 I N -0.770 119.909 120.570 0.181 0.000 3.039 374 I HA 0.017 4.197 4.170 0.017 0.000 0.270 374 I C 1.446 177.598 176.117 0.057 0.000 1.150 374 I CA 0.666 62.036 61.300 0.116 0.000 1.448 374 I CB -0.608 37.449 38.000 0.096 0.000 1.197 374 I HN -0.284 nan 8.210 nan 0.000 0.450 375 T N -0.095 114.474 114.554 0.025 0.000 2.918 375 T HA 0.774 5.134 4.350 0.017 0.000 0.283 375 T C -0.334 174.357 174.700 -0.016 0.000 1.001 375 T CA -0.436 61.665 62.100 0.002 0.000 1.041 375 T CB 2.290 71.152 68.868 -0.009 0.000 1.028 375 T HN 0.236 nan 8.240 nan 0.000 0.511 376 A N 0.000 122.811 122.820 -0.015 0.000 2.254 376 A HA 0.000 4.330 4.320 0.017 0.000 0.244 376 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 376 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 376 A HN 0.000 nan 8.150 nan 0.000 0.486