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 1bjq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPSK ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPDDSTAE PLDLASYLVR DATA SEQUENCE NVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 N N 0.601 119.334 118.700 0.055 0.000 2.399 2 N HA 0.729 5.469 4.740 0.001 0.000 0.295 2 N C -1.149 174.406 175.510 0.075 0.000 1.048 2 N CA -0.431 52.658 53.050 0.064 0.000 0.886 2 N CB 1.610 40.139 38.487 0.070 0.000 1.185 2 N HN 0.561 nan 8.380 nan 0.000 0.487 3 I N 1.618 122.234 120.570 0.078 0.000 2.647 3 I HA 0.296 4.467 4.170 0.001 0.000 0.295 3 I C -0.740 175.442 176.117 0.108 0.000 1.078 3 I CA -0.568 60.782 61.300 0.084 0.000 1.048 3 I CB 2.200 40.235 38.000 0.059 0.000 1.239 3 I HN 0.334 nan 8.210 nan 0.000 0.421 4 Q N 3.807 123.689 119.800 0.137 0.000 2.315 4 Q HA 0.684 5.024 4.340 0.001 0.000 0.273 4 Q C -1.311 174.788 176.000 0.165 0.000 1.053 4 Q CA -0.787 55.129 55.803 0.188 0.000 0.817 4 Q CB 2.994 31.893 28.738 0.270 0.000 1.326 4 Q HN 0.772 nan 8.270 nan 0.000 0.423 5 S N 1.155 116.936 115.700 0.135 0.000 2.567 5 S HA 0.852 5.322 4.470 0.001 0.000 0.270 5 S C -1.484 173.105 174.600 -0.019 0.000 1.152 5 S CA -0.746 57.444 58.200 -0.017 0.000 0.835 5 S CB 1.205 64.373 63.200 -0.054 0.000 1.115 5 S HN 0.610 nan 8.310 nan 0.000 0.459 6 F N -1.360 118.461 119.950 -0.215 0.000 2.713 6 F HA 0.896 5.424 4.527 0.001 0.000 0.311 6 F C -0.756 174.776 175.800 -0.446 0.000 1.141 6 F CA -0.534 57.209 58.000 -0.427 0.000 0.939 6 F CB 1.360 39.986 39.000 -0.625 0.000 1.325 6 F HN 0.888 nan 8.300 nan 0.000 0.453 7 S N 1.347 116.807 115.700 -0.400 0.000 2.652 7 S HA 0.714 5.185 4.470 0.001 0.000 0.273 7 S C -2.114 172.233 174.600 -0.421 0.000 1.172 7 S CA -0.400 57.625 58.200 -0.291 0.000 1.009 7 S CB 0.220 63.279 63.200 -0.235 0.000 1.094 7 S HN 0.596 nan 8.310 nan 0.000 0.471 8 F N 3.417 123.416 119.950 0.081 0.000 2.482 8 F HA 0.616 5.144 4.527 0.001 0.000 0.331 8 F C 0.930 176.652 175.800 -0.129 0.000 1.115 8 F CA -0.758 57.190 58.000 -0.087 0.000 0.955 8 F CB 2.135 40.966 39.000 -0.283 0.000 1.136 8 F HN 0.474 nan 8.300 nan 0.000 0.452 9 K N 0.970 121.405 120.400 0.059 0.000 2.373 9 K HA 0.185 4.505 4.320 0.001 0.000 0.200 9 K C -0.583 176.050 176.600 0.055 0.000 1.054 9 K CA -0.098 56.232 56.287 0.071 0.000 1.065 9 K CB 0.301 32.840 32.500 0.064 0.000 0.886 9 K HN 0.571 nan 8.250 nan 0.000 0.546 10 N N -0.577 118.109 118.700 -0.023 0.000 2.287 10 N HA 0.373 5.114 4.740 0.001 0.000 0.289 10 N C -1.621 173.839 175.510 -0.084 0.000 1.066 10 N CA -0.554 52.521 53.050 0.042 0.000 0.841 10 N CB 0.831 39.375 38.487 0.095 0.000 1.599 10 N HN -0.242 nan 8.380 nan 0.000 0.476 11 F N 1.289 121.328 119.950 0.149 0.000 2.458 11 F HA 0.579 5.107 4.527 0.001 0.000 0.330 11 F C 0.230 176.105 175.800 0.126 0.000 1.082 11 F CA -0.572 57.496 58.000 0.114 0.000 0.995 11 F CB 1.625 40.598 39.000 -0.044 0.000 1.170 11 F HN 0.295 nan 8.300 nan 0.000 0.478 12 N N -0.223 118.705 118.700 0.381 0.000 2.455 12 N HA 0.082 4.822 4.740 0.001 0.000 0.285 12 N C 0.203 175.900 175.510 0.312 0.000 1.080 12 N CA -0.148 53.055 53.050 0.254 0.000 0.932 12 N CB 2.149 40.730 38.487 0.158 0.000 1.610 12 N HN 0.562 nan 8.380 nan 0.000 0.493 13 S N 1.895 117.733 115.700 0.230 0.000 2.400 13 S HA -0.151 4.320 4.470 0.001 0.000 0.234 13 S C -0.981 173.694 174.600 0.126 0.000 1.049 13 S CA 1.247 59.576 58.200 0.215 0.000 1.039 13 S CB -1.197 62.072 63.200 0.113 0.000 0.856 13 S HN 0.466 nan 8.310 nan 0.000 0.465 14 P HA -0.091 nan 4.420 nan 0.000 0.216 14 P C 1.359 178.554 177.300 -0.175 0.000 1.154 14 P CA 1.826 64.896 63.100 -0.051 0.000 0.865 14 P CB -0.353 31.324 31.700 -0.039 0.000 0.789 15 S N -2.551 112.929 115.700 -0.366 0.000 2.593 15 S HA 0.126 4.597 4.470 0.001 0.000 0.217 15 S C 0.290 174.331 174.600 -0.932 0.000 0.966 15 S CA 0.216 58.005 58.200 -0.684 0.000 0.914 15 S CB -0.582 62.145 63.200 -0.788 0.000 0.776 15 S HN -0.006 nan 8.310 nan 0.000 0.523 16 F N 0.624 120.532 119.950 -0.070 0.000 2.561 16 F HA 0.574 5.101 4.527 0.001 0.000 0.321 16 F C -0.048 175.754 175.800 0.003 0.000 1.065 16 F CA -1.643 56.354 58.000 -0.005 0.000 0.934 16 F CB 0.928 39.957 39.000 0.048 0.000 1.215 16 F HN -0.129 nan 8.300 nan 0.000 0.471 17 I N 3.808 124.530 120.570 0.254 0.000 2.307 17 I HA 0.277 4.447 4.170 0.001 0.000 0.289 17 I C -0.879 175.352 176.117 0.191 0.000 1.021 17 I CA -0.233 61.173 61.300 0.178 0.000 1.224 17 I CB 0.573 38.685 38.000 0.185 0.000 1.376 17 I HN 0.286 nan 8.210 nan 0.000 0.470 18 L N 7.158 128.452 121.223 0.118 0.000 2.289 18 L HA 0.503 4.843 4.340 0.001 0.000 0.285 18 L C -0.265 176.636 176.870 0.052 0.000 1.049 18 L CA -0.534 54.343 54.840 0.060 0.000 0.804 18 L CB 1.128 43.207 42.059 0.032 0.000 1.195 18 L HN 0.566 nan 8.230 nan 0.000 0.428 19 Q N 1.274 121.096 119.800 0.036 0.000 2.413 19 Q HA 0.635 4.976 4.340 0.001 0.000 0.276 19 Q C 0.369 176.371 176.000 0.003 0.000 1.099 19 Q CA -0.263 55.562 55.803 0.036 0.000 0.814 19 Q CB 2.631 31.418 28.738 0.081 0.000 1.379 19 Q HN 0.821 nan 8.270 nan 0.000 0.436 20 G N 1.829 110.631 108.800 0.003 0.000 2.550 20 G HA2 -0.301 3.660 3.960 0.001 0.000 0.277 20 G HA3 -0.301 3.660 3.960 0.001 0.000 0.277 20 G C -0.151 174.743 174.900 -0.010 0.000 1.190 20 G CA 0.285 45.382 45.100 -0.004 0.000 0.971 20 G HN 0.766 nan 8.290 nan 0.000 0.559 21 D N 1.927 122.318 120.400 -0.015 0.000 2.328 21 D HA 0.401 5.042 4.640 0.001 0.000 0.226 21 D C 1.387 177.666 176.300 -0.034 0.000 1.066 21 D CA 0.847 54.837 54.000 -0.016 0.000 0.861 21 D CB -0.263 40.533 40.800 -0.006 0.000 0.912 21 D HN 0.890 nan 8.370 nan 0.000 0.521 22 A N 0.801 123.590 122.820 -0.051 0.000 2.524 22 A HA 0.323 4.643 4.320 0.001 0.000 0.250 22 A C 0.614 178.156 177.584 -0.070 0.000 1.078 22 A CA 0.410 52.396 52.037 -0.085 0.000 0.761 22 A CB 0.312 19.247 19.000 -0.109 0.000 1.012 22 A HN 0.076 nan 8.150 nan 0.000 0.500 23 T N 1.266 115.767 114.554 -0.088 0.000 2.883 23 T HA 0.535 4.885 4.350 0.001 0.000 0.301 23 T C -1.280 173.366 174.700 -0.091 0.000 1.158 23 T CA -0.410 61.651 62.100 -0.064 0.000 1.007 23 T CB 1.260 70.105 68.868 -0.040 0.000 1.186 23 T HN 0.666 nan 8.240 nan 0.000 0.499 24 V N 3.780 123.664 119.914 -0.049 0.000 2.417 24 V HA 0.776 4.897 4.120 0.001 0.000 0.291 24 V C -0.334 175.759 176.094 -0.001 0.000 1.024 24 V CA -0.534 61.743 62.300 -0.039 0.000 0.861 24 V CB 1.352 33.192 31.823 0.029 0.000 0.985 24 V HN 1.049 nan 8.190 nan 0.000 0.436 25 S N 2.310 118.008 115.700 -0.004 0.000 2.572 25 S HA 0.573 5.044 4.470 0.001 0.000 0.274 25 S C -0.060 174.559 174.600 0.031 0.000 1.150 25 S CA -0.143 58.066 58.200 0.014 0.000 0.944 25 S CB 1.828 65.028 63.200 -0.001 0.000 1.071 25 S HN 0.921 nan 8.310 nan 0.000 0.479 26 S N 1.551 117.277 115.700 0.044 0.000 3.587 26 S HA -0.117 4.353 4.470 0.001 0.000 0.337 26 S C 1.429 176.078 174.600 0.083 0.000 1.119 26 S CA 1.563 59.796 58.200 0.054 0.000 0.976 26 S CB -1.585 61.639 63.200 0.039 0.000 0.922 26 S HN 2.655 nan 8.310 nan 0.000 0.503 27 G N 0.273 109.140 108.800 0.111 0.000 2.205 27 G HA2 -0.345 3.616 3.960 0.001 0.000 0.261 27 G HA3 -0.345 3.616 3.960 0.001 0.000 0.261 27 G C -0.182 174.882 174.900 0.274 0.000 0.980 27 G CA 0.897 46.105 45.100 0.179 0.000 0.632 27 G HN 1.055 nan 8.290 nan 0.000 0.533 28 K N -0.496 119.993 120.400 0.149 0.000 2.238 28 K HA 0.836 5.157 4.320 0.001 0.000 0.239 28 K C -0.759 175.724 176.600 -0.194 0.000 0.987 28 K CA -1.358 54.966 56.287 0.061 0.000 0.857 28 K CB 2.393 34.902 32.500 0.015 0.000 1.154 28 K HN 0.354 nan 8.250 nan 0.000 0.439 29 L N 1.900 122.781 121.223 -0.570 0.000 2.255 29 L HA 0.201 4.541 4.340 0.001 0.000 0.289 29 L C -0.817 175.804 176.870 -0.415 0.000 1.046 29 L CA 0.155 54.600 54.840 -0.657 0.000 0.816 29 L CB 0.795 42.127 42.059 -1.213 0.000 1.197 29 L HN 0.580 nan 8.230 nan 0.000 0.427 30 Q N 5.637 125.280 119.800 -0.262 0.000 2.398 30 Q HA 0.251 4.591 4.340 0.001 0.000 0.251 30 Q C 0.701 176.607 176.000 -0.156 0.000 0.999 30 Q CA -0.300 55.402 55.803 -0.169 0.000 0.874 30 Q CB 1.623 30.303 28.738 -0.098 0.000 1.215 30 Q HN 0.784 nan 8.270 nan 0.000 0.470 31 L N 0.985 122.113 121.223 -0.158 0.000 2.156 31 L HA -0.050 4.290 4.340 0.001 0.000 0.208 31 L C 1.127 177.957 176.870 -0.066 0.000 1.095 31 L CA 0.993 55.745 54.840 -0.147 0.000 0.770 31 L CB -0.053 41.886 42.059 -0.200 0.000 0.914 31 L HN 0.578 nan 8.230 nan 0.000 0.439 32 T N -2.983 111.580 114.554 0.015 0.000 2.912 32 T HA 0.380 4.731 4.350 0.001 0.000 0.288 32 T C -0.379 174.341 174.700 0.034 0.000 1.030 32 T CA -1.006 61.126 62.100 0.054 0.000 1.020 32 T CB 2.398 71.377 68.868 0.185 0.000 1.056 32 T HN -0.146 nan 8.240 nan 0.000 0.480 33 K N 0.843 121.259 120.400 0.027 0.000 2.527 33 K HA 0.347 4.668 4.320 0.001 0.000 0.278 33 K C -1.160 175.449 176.600 0.015 0.000 0.981 33 K CA -0.016 56.281 56.287 0.016 0.000 1.009 33 K CB -0.025 32.485 32.500 0.018 0.000 0.895 33 K HN 0.522 nan 8.250 nan 0.000 0.493 34 V N 5.028 124.944 119.914 0.004 0.000 2.655 34 V HA 0.187 4.308 4.120 0.001 0.000 0.301 34 V C -0.602 175.490 176.094 -0.003 0.000 1.082 34 V CA -0.992 61.307 62.300 -0.001 0.000 0.899 34 V CB 1.877 33.695 31.823 -0.008 0.000 1.014 34 V HN 0.808 nan 8.190 nan 0.000 0.429 35 K N 2.390 122.788 120.400 -0.003 0.000 2.380 35 K HA 0.074 4.395 4.320 0.001 0.000 0.267 35 K C 1.098 177.695 176.600 -0.005 0.000 0.990 35 K CA -0.024 56.261 56.287 -0.003 0.000 0.946 35 K CB 1.024 33.522 32.500 -0.004 0.000 0.937 35 K HN 0.826 nan 8.250 nan 0.000 0.491 36 E N 1.378 121.576 120.200 -0.003 0.000 2.187 36 E HA -0.295 4.055 4.350 0.001 0.000 0.199 36 E C 1.151 177.748 176.600 -0.004 0.000 1.004 36 E CA 1.786 58.184 56.400 -0.003 0.000 0.813 36 E CB -0.366 29.333 29.700 -0.002 0.000 0.736 36 E HN 0.606 nan 8.360 nan 0.000 0.468 37 N N 0.474 119.171 118.700 -0.006 0.000 2.550 37 N HA -0.063 4.678 4.740 0.001 0.000 0.186 37 N C 1.323 176.827 175.510 -0.010 0.000 1.110 37 N CA 1.107 54.152 53.050 -0.008 0.000 0.912 37 N CB 0.343 38.825 38.487 -0.010 0.000 0.968 37 N HN 0.400 nan 8.380 nan 0.000 0.448 38 G N 0.840 109.634 108.800 -0.010 0.000 2.195 38 G HA2 -0.247 3.714 3.960 0.001 0.000 0.224 38 G HA3 -0.247 3.714 3.960 0.001 0.000 0.224 38 G C 0.094 174.984 174.900 -0.018 0.000 0.990 38 G CA 0.161 45.253 45.100 -0.013 0.000 0.639 38 G HN 0.630 nan 8.290 nan 0.000 0.514 39 I N -0.254 120.305 120.570 -0.019 0.000 2.428 39 I HA 0.708 4.879 4.170 0.001 0.000 0.289 39 I C -1.868 174.237 176.117 -0.019 0.000 1.019 39 I CA -2.668 58.617 61.300 -0.025 0.000 1.351 39 I CB 0.988 38.971 38.000 -0.029 0.000 1.412 39 I HN -0.136 nan 8.210 nan 0.000 0.513 40 P HA 0.105 nan 4.420 nan 0.000 0.271 40 P C -0.525 176.777 177.300 0.004 0.000 1.238 40 P CA -0.094 63.001 63.100 -0.008 0.000 0.794 40 P CB 0.436 32.126 31.700 -0.016 0.000 0.959 41 T N 1.196 115.763 114.554 0.022 0.000 2.893 41 T HA 0.543 4.894 4.350 0.001 0.000 0.291 41 T C -2.624 172.105 174.700 0.049 0.000 1.028 41 T CA -1.632 60.485 62.100 0.028 0.000 0.995 41 T CB 1.296 70.178 68.868 0.025 0.000 1.051 41 T HN 0.212 nan 8.240 nan 0.000 0.470 42 P HA 0.366 nan 4.420 nan 0.000 0.279 42 P C -0.151 177.190 177.300 0.067 0.000 1.252 42 P CA -0.273 62.870 63.100 0.072 0.000 0.811 42 P CB 0.553 32.296 31.700 0.072 0.000 1.035 43 S N -1.820 113.927 115.700 0.079 0.000 3.635 43 S HA -0.140 4.331 4.470 0.001 0.000 0.328 43 S C 0.419 175.056 174.600 0.060 0.000 1.135 43 S CA 0.981 59.223 58.200 0.069 0.000 0.942 43 S CB -1.617 61.616 63.200 0.055 0.000 0.930 43 S HN 0.700 nan 8.310 nan 0.000 0.512 44 S N -0.004 115.737 115.700 0.068 0.000 2.616 44 S HA 0.839 5.310 4.470 0.001 0.000 0.277 44 S C -0.471 174.157 174.600 0.047 0.000 1.234 44 S CA -0.517 57.716 58.200 0.055 0.000 1.028 44 S CB 1.192 64.430 63.200 0.063 0.000 0.988 44 S HN 0.523 nan 8.310 nan 0.000 0.522 45 L N 2.852 124.089 121.223 0.023 0.000 2.543 45 L HA 0.769 5.110 4.340 0.001 0.000 0.265 45 L C -0.555 176.303 176.870 -0.019 0.000 0.945 45 L CA -0.130 54.712 54.840 0.003 0.000 0.869 45 L CB 1.603 43.670 42.059 0.014 0.000 1.294 45 L HN 0.813 nan 8.230 nan 0.000 0.405 46 G N 4.205 112.973 108.800 -0.053 0.000 2.682 46 G HA2 0.723 4.684 3.960 0.001 0.000 0.300 46 G HA3 0.723 4.684 3.960 0.001 0.000 0.300 46 G C -1.797 173.031 174.900 -0.120 0.000 1.391 46 G CA -0.683 44.372 45.100 -0.075 0.000 0.990 46 G HN 0.537 nan 8.290 nan 0.000 0.501 47 R N -0.128 120.297 120.500 -0.126 0.000 2.771 47 R HA 0.835 5.176 4.340 0.001 0.000 0.274 47 R C -1.188 174.931 176.300 -0.303 0.000 0.987 47 R CA -1.026 54.932 56.100 -0.238 0.000 0.908 47 R CB 2.680 32.925 30.300 -0.091 0.000 1.213 47 R HN 0.869 nan 8.270 nan 0.000 0.468 48 A N 2.153 124.601 122.820 -0.620 0.000 2.465 48 A HA 0.737 5.058 4.320 0.001 0.000 0.292 48 A C -1.573 175.609 177.584 -0.670 0.000 1.041 48 A CA -0.605 51.182 52.037 -0.418 0.000 0.718 48 A CB 0.943 19.778 19.000 -0.276 0.000 1.266 48 A HN 0.531 nan 8.150 nan 0.000 0.403 49 F N 0.354 120.387 119.950 0.140 0.000 2.603 49 F HA 0.551 5.079 4.527 0.001 0.000 0.317 49 F C -0.205 175.833 175.800 0.396 0.000 1.066 49 F CA -0.812 57.313 58.000 0.207 0.000 0.941 49 F CB 1.300 40.327 39.000 0.045 0.000 1.291 49 F HN 0.622 nan 8.300 nan 0.000 0.472 50 Y N 1.296 121.854 120.300 0.431 0.000 2.511 50 Y HA 0.123 4.673 4.550 0.001 0.000 0.332 50 Y C 1.568 177.478 175.900 0.017 0.000 1.177 50 Y CA -0.399 57.749 58.100 0.080 0.000 1.422 50 Y CB 1.198 39.535 38.460 -0.206 0.000 1.271 50 Y HN 0.642 nan 8.280 nan 0.000 0.550 51 S N 1.397 116.766 115.700 -0.551 0.000 2.547 51 S HA -0.040 4.430 4.470 0.001 0.000 0.235 51 S C 0.701 175.043 174.600 -0.429 0.000 0.980 51 S CA 0.438 58.381 58.200 -0.428 0.000 0.941 51 S CB -0.276 62.661 63.200 -0.438 0.000 0.763 51 S HN 0.471 nan 8.310 nan 0.000 0.532 52 S N 2.612 117.965 115.700 -0.578 0.000 2.478 52 S HA 0.611 5.081 4.470 0.001 0.000 0.312 52 S C -2.969 171.635 174.600 0.008 0.000 1.094 52 S CA -1.914 56.144 58.200 -0.237 0.000 1.081 52 S CB 0.797 63.883 63.200 -0.190 0.000 1.007 52 S HN 0.056 nan 8.310 nan 0.000 0.475 53 P HA 0.304 nan 4.420 nan 0.000 0.269 53 P C -1.009 176.382 177.300 0.153 0.000 1.215 53 P CA -0.243 62.897 63.100 0.067 0.000 0.780 53 P CB 0.329 32.056 31.700 0.045 0.000 0.898 54 I N 1.341 121.988 120.570 0.128 0.000 2.433 54 I HA 0.244 4.414 4.170 0.001 0.000 0.292 54 I C 0.379 176.517 176.117 0.035 0.000 1.001 54 I CA -0.376 60.998 61.300 0.123 0.000 1.119 54 I CB 1.724 39.772 38.000 0.080 0.000 1.289 54 I HN 0.254 nan 8.210 nan 0.000 0.438 55 Q N 5.414 125.192 119.800 -0.036 0.000 2.349 55 Q HA 0.272 4.612 4.340 0.001 0.000 0.254 55 Q C 0.321 176.216 176.000 -0.174 0.000 0.980 55 Q CA -0.358 55.224 55.803 -0.369 0.000 0.924 55 Q CB 0.795 29.258 28.738 -0.458 0.000 1.209 55 Q HN 0.572 nan 8.270 nan 0.000 0.445 56 I N 4.469 124.927 120.570 -0.186 0.000 2.500 56 I HA -0.055 4.115 4.170 0.001 0.000 0.252 56 I C 0.449 176.694 176.117 0.214 0.000 1.142 56 I CA 1.130 62.470 61.300 0.066 0.000 1.451 56 I CB -1.052 37.031 38.000 0.137 0.000 1.093 56 I HN 0.606 nan 8.210 nan 0.000 0.430 57 Y N -2.144 118.113 120.300 -0.073 0.000 2.750 57 Y HA 0.608 5.158 4.550 0.001 0.000 0.335 57 Y C -1.165 174.686 175.900 -0.081 0.000 1.252 57 Y CA -1.831 56.249 58.100 -0.032 0.000 1.064 57 Y CB 0.840 39.305 38.460 0.009 0.000 1.321 57 Y HN -0.104 nan 8.280 nan 0.000 0.451 58 D N 0.670 121.152 120.400 0.136 0.000 2.542 58 D HA 0.275 4.916 4.640 0.001 0.000 0.252 58 D C 0.430 176.822 176.300 0.153 0.000 1.222 58 D CA 0.248 54.269 54.000 0.036 0.000 0.895 58 D CB 2.202 43.017 40.800 0.025 0.000 1.207 58 D HN 0.987 nan 8.370 nan 0.000 0.558 59 K N 1.668 122.155 120.400 0.146 0.000 2.063 59 K HA -0.168 4.153 4.320 0.001 0.000 0.208 59 K C 1.869 178.530 176.600 0.101 0.000 1.048 59 K CA 2.258 58.644 56.287 0.165 0.000 0.928 59 K CB -1.019 31.566 32.500 0.142 0.000 0.713 59 K HN 0.559 nan 8.250 nan 0.000 0.442 60 S N 0.844 116.588 115.700 0.073 0.000 2.355 60 S HA -0.170 4.300 4.470 0.001 0.000 0.222 60 S C 2.401 177.033 174.600 0.053 0.000 1.031 60 S CA 1.877 60.110 58.200 0.056 0.000 0.993 60 S CB -0.718 62.509 63.200 0.046 0.000 0.859 60 S HN 0.836 nan 8.310 nan 0.000 0.453 61 T N -2.192 112.397 114.554 0.057 0.000 3.057 61 T HA 0.438 4.788 4.350 0.001 0.000 0.254 61 T C 1.614 176.349 174.700 0.058 0.000 1.094 61 T CA 0.747 62.878 62.100 0.052 0.000 1.088 61 T CB -0.313 68.583 68.868 0.048 0.000 0.934 61 T HN 1.026 nan 8.240 nan 0.000 0.497 62 G N 1.375 110.222 108.800 0.078 0.000 2.143 62 G HA2 -0.027 3.934 3.960 0.001 0.000 0.248 62 G HA3 -0.027 3.934 3.960 0.001 0.000 0.248 62 G C 0.219 175.169 174.900 0.084 0.000 0.991 62 G CA -0.017 45.130 45.100 0.079 0.000 0.689 62 G HN 1.197 nan 8.290 nan 0.000 0.522 63 A N -0.665 122.213 122.820 0.097 0.000 2.327 63 A HA 0.793 5.114 4.320 0.001 0.000 0.283 63 A C 0.186 177.859 177.584 0.148 0.000 1.127 63 A CA 0.070 52.166 52.037 0.098 0.000 0.810 63 A CB 1.489 20.537 19.000 0.080 0.000 1.066 63 A HN 1.190 nan 8.150 nan 0.000 0.492 64 V N 1.523 121.524 119.914 0.145 0.000 2.540 64 V HA 0.615 4.736 4.120 0.001 0.000 0.302 64 V C 0.635 176.856 176.094 0.212 0.000 1.035 64 V CA -0.456 61.967 62.300 0.204 0.000 0.873 64 V CB 1.357 33.288 31.823 0.181 0.000 0.992 64 V HN 1.231 nan 8.190 nan 0.000 0.428 65 A N 3.383 126.365 122.820 0.270 0.000 2.351 65 A HA 0.698 5.018 4.320 0.001 0.000 0.257 65 A C 0.345 178.146 177.584 0.361 0.000 1.087 65 A CA -0.076 52.133 52.037 0.287 0.000 0.798 65 A CB 0.510 19.698 19.000 0.313 0.000 1.033 65 A HN 0.744 nan 8.150 nan 0.000 0.488 66 S N 1.563 117.403 115.700 0.233 0.000 2.501 66 S HA 0.777 5.248 4.470 0.001 0.000 0.301 66 S C -0.753 173.927 174.600 0.134 0.000 1.096 66 S CA -0.442 57.807 58.200 0.081 0.000 1.063 66 S CB 0.610 63.784 63.200 -0.044 0.000 1.042 66 S HN 0.745 nan 8.310 nan 0.000 0.494 67 W N 0.383 121.684 121.300 0.003 0.000 2.988 67 W HA 0.830 5.491 4.660 0.001 0.000 0.355 67 W C -1.428 174.921 176.519 -0.284 0.000 1.233 67 W CA -1.278 55.950 57.345 -0.196 0.000 1.176 67 W CB 0.995 30.365 29.460 -0.150 0.000 1.477 67 W HN 0.783 nan 8.180 nan 0.000 0.582 68 A N 0.858 123.583 122.820 -0.158 0.000 2.604 68 A HA 0.716 5.036 4.320 0.001 0.000 0.295 68 A C -1.527 175.906 177.584 -0.252 0.000 1.067 68 A CA -0.428 51.433 52.037 -0.293 0.000 0.683 68 A CB 1.813 20.349 19.000 -0.773 0.000 1.281 68 A HN 0.736 nan 8.150 nan 0.000 0.407 69 T N 0.017 114.581 114.554 0.016 0.000 2.894 69 T HA 0.787 5.138 4.350 0.001 0.000 0.309 69 T C -1.083 173.797 174.700 0.301 0.000 1.208 69 T CA 0.345 62.598 62.100 0.254 0.000 1.016 69 T CB 1.343 70.433 68.868 0.370 0.000 1.192 69 T HN 2.190 nan 8.240 nan 0.000 0.491 70 S N 2.591 118.591 115.700 0.501 0.000 2.533 70 S HA 0.905 5.376 4.470 0.001 0.000 0.271 70 S C -1.296 173.650 174.600 0.577 0.000 1.143 70 S CA -0.837 57.561 58.200 0.329 0.000 0.891 70 S CB 1.309 64.660 63.200 0.253 0.000 1.105 70 S HN 0.997 nan 8.310 nan 0.000 0.468 71 F N -1.653 118.446 119.950 0.248 0.000 2.713 71 F HA 0.826 5.353 4.527 0.001 0.000 0.311 71 F C -1.053 174.788 175.800 0.069 0.000 1.141 71 F CA -0.904 57.249 58.000 0.254 0.000 0.939 71 F CB 1.169 40.343 39.000 0.290 0.000 1.325 71 F HN 0.481 nan 8.300 nan 0.000 0.453 72 T N 2.308 117.010 114.554 0.247 0.000 2.809 72 T HA 0.644 4.995 4.350 0.001 0.000 0.284 72 T C -0.692 174.058 174.700 0.083 0.000 0.992 72 T CA -0.609 61.537 62.100 0.077 0.000 0.957 72 T CB 1.283 70.206 68.868 0.091 0.000 0.942 72 T HN 0.868 nan 8.240 nan 0.000 0.439 73 V N 0.927 120.846 119.914 0.007 0.000 2.919 73 V HA 0.788 4.909 4.120 0.001 0.000 0.316 73 V C -0.529 175.572 176.094 0.010 0.000 1.077 73 V CA -1.037 61.253 62.300 -0.016 0.000 0.977 73 V CB 2.125 33.925 31.823 -0.039 0.000 1.039 73 V HN 0.721 nan 8.190 nan 0.000 0.441 74 K N 2.723 123.131 120.400 0.013 0.000 2.578 74 K HA 0.614 4.935 4.320 0.001 0.000 0.250 74 K C -1.803 174.815 176.600 0.030 0.000 0.955 74 K CA -0.547 55.765 56.287 0.042 0.000 0.825 74 K CB 1.809 34.327 32.500 0.030 0.000 1.151 74 K HN 0.846 nan 8.250 nan 0.000 0.432 75 I N 2.373 122.981 120.570 0.064 0.000 2.378 75 I HA 0.265 4.436 4.170 0.001 0.000 0.291 75 I C -0.372 175.791 176.117 0.076 0.000 0.992 75 I CA -0.508 60.810 61.300 0.029 0.000 1.154 75 I CB 2.045 40.084 38.000 0.066 0.000 1.315 75 I HN 0.411 nan 8.210 nan 0.000 0.448 76 S N 4.246 119.980 115.700 0.055 0.000 2.536 76 S HA 0.837 5.308 4.470 0.001 0.000 0.287 76 S C -0.740 173.901 174.600 0.068 0.000 1.101 76 S CA -0.654 57.604 58.200 0.096 0.000 0.950 76 S CB 2.149 65.367 63.200 0.029 0.000 1.056 76 S HN 0.697 nan 8.310 nan 0.000 0.481 77 A N 3.215 126.049 122.820 0.022 0.000 2.371 77 A HA 0.875 5.196 4.320 0.001 0.000 0.311 77 A C -3.013 174.449 177.584 -0.205 0.000 1.068 77 A CA -1.917 49.999 52.037 -0.202 0.000 0.744 77 A CB 0.481 19.056 19.000 -0.709 0.000 1.239 77 A HN 0.515 nan 8.150 nan 0.000 0.435 78 P HA 0.154 nan 4.420 nan 0.000 0.272 78 P C 1.167 178.357 177.300 -0.182 0.000 1.223 78 P CA 0.156 63.172 63.100 -0.140 0.000 0.784 78 P CB 0.802 32.434 31.700 -0.114 0.000 0.923 79 S N 1.481 117.098 115.700 -0.137 0.000 2.368 79 S HA -0.303 4.168 4.470 0.001 0.000 0.226 79 S C 1.998 176.503 174.600 -0.158 0.000 1.044 79 S CA 1.958 60.076 58.200 -0.137 0.000 1.062 79 S CB -1.765 61.380 63.200 -0.091 0.000 0.931 79 S HN 0.556 nan 8.310 nan 0.000 0.440 80 K N 1.523 121.841 120.400 -0.137 0.000 2.442 80 K HA 0.542 4.863 4.320 0.001 0.000 0.198 80 K C 1.034 177.523 176.600 -0.185 0.000 1.044 80 K CA 1.140 57.345 56.287 -0.137 0.000 0.948 80 K CB -1.146 31.292 32.500 -0.104 0.000 0.762 80 K HN 0.920 nan 8.250 nan 0.000 0.472 81 A N -0.844 121.834 122.820 -0.236 0.000 2.352 81 A HA 0.760 5.081 4.320 0.001 0.000 0.299 81 A C -0.058 177.273 177.584 -0.422 0.000 1.160 81 A CA -0.189 51.662 52.037 -0.310 0.000 0.933 81 A CB 1.435 20.274 19.000 -0.267 0.000 1.387 81 A HN 0.236 nan 8.150 nan 0.000 0.487 82 S N -1.246 114.155 115.700 -0.499 0.000 2.536 82 S HA 0.664 5.134 4.470 0.001 0.000 0.298 82 S C -1.052 173.361 174.600 -0.311 0.000 1.083 82 S CA -0.457 57.450 58.200 -0.488 0.000 0.995 82 S CB 0.257 63.102 63.200 -0.591 0.000 1.058 82 S HN 0.365 nan 8.310 nan 0.000 0.488 83 F N 2.447 122.374 119.950 -0.038 0.000 2.572 83 F HA 0.500 5.028 4.527 0.001 0.000 0.370 83 F C 0.903 176.788 175.800 0.142 0.000 1.103 83 F CA 0.295 58.311 58.000 0.027 0.000 1.286 83 F CB 0.370 39.364 39.000 -0.010 0.000 1.105 83 F HN 0.634 nan 8.300 nan 0.000 0.583 84 A N 2.807 125.845 122.820 0.364 0.000 2.594 84 A HA 0.351 4.672 4.320 0.001 0.000 0.301 84 A C -0.297 177.469 177.584 0.305 0.000 1.022 84 A CA -0.709 51.515 52.037 0.312 0.000 0.738 84 A CB 0.893 20.092 19.000 0.331 0.000 1.263 84 A HN 0.637 nan 8.150 nan 0.000 0.409 85 D N 0.154 120.737 120.400 0.305 0.000 2.454 85 D HA 0.423 5.064 4.640 0.001 0.000 0.219 85 D C 0.804 177.250 176.300 0.245 0.000 1.081 85 D CA 1.735 55.877 54.000 0.238 0.000 0.867 85 D CB 1.318 42.227 40.800 0.181 0.000 1.054 85 D HN 1.605 nan 8.370 nan 0.000 0.500 86 G N 0.816 109.802 108.800 0.311 0.000 2.361 86 G HA2 0.096 4.057 3.960 0.001 0.000 0.331 86 G HA3 0.096 4.057 3.960 0.001 0.000 0.331 86 G C -1.802 173.160 174.900 0.103 0.000 1.324 86 G CA -0.605 44.677 45.100 0.303 0.000 0.984 86 G HN 0.114 nan 8.290 nan 0.000 0.586 87 I N 0.044 120.727 120.570 0.189 0.000 2.647 87 I HA 0.819 4.990 4.170 0.001 0.000 0.295 87 I C -0.108 176.180 176.117 0.285 0.000 1.078 87 I CA -0.907 60.447 61.300 0.090 0.000 1.048 87 I CB 1.853 39.912 38.000 0.098 0.000 1.239 87 I HN 1.528 nan 8.210 nan 0.000 0.421 88 A N 5.921 128.864 122.820 0.205 0.000 2.435 88 A HA 0.650 4.971 4.320 0.001 0.000 0.304 88 A C -1.650 176.096 177.584 0.270 0.000 1.064 88 A CA -0.448 51.757 52.037 0.280 0.000 0.727 88 A CB 1.235 20.325 19.000 0.150 0.000 1.284 88 A HN 0.642 nan 8.150 nan 0.000 0.415 89 F N 2.242 122.342 119.950 0.249 0.000 2.410 89 F HA 0.682 5.210 4.527 0.001 0.000 0.349 89 F C 0.181 176.002 175.800 0.035 0.000 1.117 89 F CA -0.287 57.738 58.000 0.042 0.000 1.104 89 F CB 0.906 40.043 39.000 0.227 0.000 1.122 89 F HN 0.810 nan 8.300 nan 0.000 0.483 90 A N 5.844 128.154 122.820 -0.849 0.000 2.469 90 A HA 0.817 5.137 4.320 0.001 0.000 0.299 90 A C -1.988 175.256 177.584 -0.566 0.000 1.098 90 A CA -0.755 50.975 52.037 -0.511 0.000 0.737 90 A CB 1.425 20.285 19.000 -0.234 0.000 1.312 90 A HN 0.711 nan 8.150 nan 0.000 0.414 91 L N 1.733 122.773 121.223 -0.305 0.000 2.353 91 L HA 0.525 4.865 4.340 0.001 0.000 0.270 91 L C 0.008 176.771 176.870 -0.178 0.000 1.003 91 L CA -0.313 54.380 54.840 -0.244 0.000 0.862 91 L CB 1.375 43.328 42.059 -0.177 0.000 1.221 91 L HN 0.680 nan 8.230 nan 0.000 0.430 92 V N 1.363 121.146 119.914 -0.219 0.000 2.994 92 V HA 0.812 4.932 4.120 0.001 0.000 0.318 92 V C -2.575 173.375 176.094 -0.241 0.000 1.085 92 V CA -2.782 59.371 62.300 -0.245 0.000 0.998 92 V CB 1.667 33.292 31.823 -0.331 0.000 1.063 92 V HN 0.383 nan 8.190 nan 0.000 0.447 93 P HA 0.207 nan 4.420 nan 0.000 0.269 93 P C 1.088 178.261 177.300 -0.211 0.000 1.209 93 P CA 0.003 63.010 63.100 -0.156 0.000 0.776 93 P CB 0.806 32.433 31.700 -0.122 0.000 0.876 94 V N 3.207 123.023 119.914 -0.163 0.000 2.250 94 V HA -0.268 3.853 4.120 0.001 0.000 0.250 94 V C 2.471 178.441 176.094 -0.206 0.000 1.060 94 V CA 2.837 65.025 62.300 -0.186 0.000 1.030 94 V CB -1.752 29.994 31.823 -0.128 0.000 0.643 94 V HN 0.857 nan 8.190 nan 0.000 0.445 95 G N -1.360 107.342 108.800 -0.162 0.000 2.448 95 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 95 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 95 G C 0.884 175.684 174.900 -0.167 0.000 1.135 95 G CA 0.714 45.726 45.100 -0.147 0.000 0.784 95 G HN 0.493 nan 8.290 nan 0.000 0.543 96 S N 0.288 115.870 115.700 -0.197 0.000 4.039 96 S HA -0.138 4.333 4.470 0.001 0.000 0.484 96 S C 0.210 174.709 174.600 -0.167 0.000 1.094 96 S CA 0.424 58.501 58.200 -0.204 0.000 0.867 96 S CB 0.076 63.101 63.200 -0.290 0.000 0.695 96 S HN 0.509 nan 8.310 nan 0.000 0.468 97 E N 4.709 124.841 120.200 -0.113 0.000 2.222 97 E HA 0.604 4.954 4.350 0.001 0.000 0.267 97 E C -2.371 174.195 176.600 -0.057 0.000 0.963 97 E CA -2.068 54.291 56.400 -0.069 0.000 0.837 97 E CB 0.831 30.496 29.700 -0.058 0.000 1.183 97 E HN 0.346 nan 8.360 nan 0.000 0.403 98 P HA 0.049 nan 4.420 nan 0.000 0.269 98 P C -0.490 176.784 177.300 -0.043 0.000 1.211 98 P CA 0.264 63.353 63.100 -0.020 0.000 0.781 98 P CB 0.618 32.317 31.700 -0.002 0.000 0.877 99 R N 0.766 121.236 120.500 -0.050 0.000 3.139 99 R HA 0.452 4.792 4.340 0.001 0.000 0.218 99 R C 0.382 176.660 176.300 -0.036 0.000 1.637 99 R CA -1.027 55.036 56.100 -0.062 0.000 0.971 99 R CB 0.408 30.654 30.300 -0.090 0.000 2.211 99 R HN 0.391 nan 8.270 nan 0.000 0.535 100 R N 1.872 122.335 120.500 -0.060 0.000 2.679 100 R HA -0.008 4.333 4.340 0.001 0.000 0.268 100 R C 0.462 176.832 176.300 0.116 0.000 1.044 100 R CA 0.266 56.345 56.100 -0.035 0.000 1.105 100 R CB -0.006 30.124 30.300 -0.283 0.000 0.989 100 R HN 0.713 nan 8.270 nan 0.000 0.447 101 N N 0.028 118.808 118.700 0.133 0.000 2.452 101 N HA 0.403 5.144 4.740 0.001 0.000 0.296 101 N C 0.752 176.404 175.510 0.238 0.000 1.304 101 N CA -0.561 52.582 53.050 0.154 0.000 0.956 101 N CB 0.208 38.755 38.487 0.100 0.000 1.106 101 N HN 0.471 nan 8.380 nan 0.000 0.555 102 G N -0.652 108.253 108.800 0.175 0.000 2.611 102 G HA2 -0.364 3.597 3.960 0.001 0.000 0.301 102 G HA3 -0.364 3.597 3.960 0.001 0.000 0.301 102 G C 0.814 175.819 174.900 0.174 0.000 1.233 102 G CA 0.350 45.553 45.100 0.172 0.000 0.993 102 G HN 1.001 nan 8.290 nan 0.000 0.553 103 G N -1.160 107.731 108.800 0.152 0.000 2.708 103 G HA2 0.212 4.172 3.960 0.001 0.000 0.210 103 G HA3 0.212 4.172 3.960 0.001 0.000 0.210 103 G C 1.168 176.083 174.900 0.025 0.000 1.141 103 G CA 1.492 46.674 45.100 0.137 0.000 0.788 103 G HN 0.584 nan 8.290 nan 0.000 0.531 104 Y N -0.490 119.928 120.300 0.196 0.000 2.482 104 Y HA 0.321 4.871 4.550 0.001 0.000 0.270 104 Y C 1.686 177.658 175.900 0.121 0.000 1.152 104 Y CA -0.544 57.625 58.100 0.115 0.000 1.292 104 Y CB 0.183 38.687 38.460 0.073 0.000 1.070 104 Y HN 0.027 nan 8.280 nan 0.000 0.528 105 L N -0.465 120.880 121.223 0.204 0.000 4.367 105 L HA -0.377 3.963 4.340 0.001 0.000 0.424 105 L C 1.493 178.403 176.870 0.066 0.000 1.152 105 L CA 0.827 55.739 54.840 0.120 0.000 0.974 105 L CB -2.060 40.072 42.059 0.122 0.000 2.012 105 L HN 0.485 nan 8.230 nan 0.000 0.922 106 G N -1.182 107.670 108.800 0.087 0.000 2.184 106 G HA2 -0.316 3.644 3.960 0.001 0.000 0.264 106 G HA3 -0.316 3.644 3.960 0.001 0.000 0.264 106 G C 0.545 175.416 174.900 -0.049 0.000 0.975 106 G CA 0.746 45.859 45.100 0.021 0.000 0.642 106 G HN 1.010 nan 8.290 nan 0.000 0.536 107 V N -4.318 115.535 119.914 -0.103 0.000 3.604 107 V HA 0.757 4.877 4.120 0.001 0.000 0.277 107 V C 0.680 176.381 176.094 -0.656 0.000 1.399 107 V CA 0.177 62.242 62.300 -0.391 0.000 1.034 107 V CB -0.277 31.216 31.823 -0.551 0.000 0.824 107 V HN 0.286 nan 8.190 nan 0.000 0.439 108 F N 0.096 120.058 119.950 0.021 0.000 2.640 108 F HA 0.713 5.241 4.527 0.001 0.000 0.324 108 F C 0.734 176.478 175.800 -0.094 0.000 1.077 108 F CA -0.934 57.058 58.000 -0.014 0.000 0.965 108 F CB 1.590 40.595 39.000 0.007 0.000 1.351 108 F HN -0.254 nan 8.300 nan 0.000 0.487 109 D N -0.757 119.673 120.400 0.051 0.000 2.479 109 D HA 0.128 4.768 4.640 0.001 0.000 0.221 109 D C 0.107 176.203 176.300 -0.340 0.000 1.104 109 D CA 0.736 54.585 54.000 -0.252 0.000 0.849 109 D CB 1.040 41.751 40.800 -0.148 0.000 1.072 109 D HN 0.369 nan 8.370 nan 0.000 0.502 110 S N 0.081 115.736 115.700 -0.075 0.000 2.643 110 S HA 0.198 4.669 4.470 0.001 0.000 0.270 110 S C -0.959 173.596 174.600 -0.075 0.000 1.166 110 S CA -0.638 57.562 58.200 0.000 0.000 0.815 110 S CB 1.574 64.757 63.200 -0.029 0.000 1.139 110 S HN -0.083 nan 8.310 nan 0.000 0.472 111 D N 0.639 120.974 120.400 -0.108 0.000 2.342 111 D HA 0.169 4.810 4.640 0.001 0.000 0.221 111 D C 0.108 176.367 176.300 -0.068 0.000 1.101 111 D CA 0.035 53.907 54.000 -0.213 0.000 0.837 111 D CB 0.034 40.751 40.800 -0.139 0.000 0.938 111 D HN 0.275 nan 8.370 nan 0.000 0.508 112 V N 1.677 121.574 119.914 -0.029 0.000 2.427 112 V HA 0.142 4.263 4.120 0.001 0.000 0.286 112 V C -0.329 175.779 176.094 0.023 0.000 1.034 112 V CA -1.242 61.072 62.300 0.023 0.000 0.893 112 V CB 0.889 32.733 31.823 0.035 0.000 0.982 112 V HN 0.097 nan 8.190 nan 0.000 0.452 113 Y N 4.954 125.224 120.300 -0.051 0.000 2.810 113 Y HA 0.097 4.648 4.550 0.001 0.000 0.332 113 Y C 0.475 176.364 175.900 -0.018 0.000 1.243 113 Y CA 0.786 58.859 58.100 -0.045 0.000 1.537 113 Y CB 0.239 38.681 38.460 -0.031 0.000 1.265 113 Y HN 0.762 nan 8.280 nan 0.000 0.572 114 N N 5.215 123.528 118.700 -0.644 0.000 2.640 114 N HA 0.060 4.800 4.740 0.001 0.000 0.262 114 N C 0.117 175.260 175.510 -0.613 0.000 1.174 114 N CA -0.428 52.351 53.050 -0.451 0.000 0.791 114 N CB 0.264 38.633 38.487 -0.196 0.000 1.279 114 N HN 0.838 nan 8.380 nan 0.000 0.535 115 N N 1.329 119.622 118.700 -0.678 0.000 2.184 115 N HA -0.220 4.521 4.740 0.001 0.000 0.190 115 N C 1.343 176.755 175.510 -0.164 0.000 1.011 115 N CA 2.187 55.015 53.050 -0.370 0.000 0.867 115 N CB 0.175 38.647 38.487 -0.025 0.000 0.993 115 N HN 0.508 nan 8.380 nan 0.000 0.433 116 S N -1.281 114.343 115.700 -0.126 0.000 2.547 116 S HA 0.057 4.527 4.470 0.001 0.000 0.235 116 S C 1.792 176.351 174.600 -0.069 0.000 0.980 116 S CA 0.584 58.742 58.200 -0.070 0.000 0.941 116 S CB -0.384 62.785 63.200 -0.053 0.000 0.763 116 S HN 0.440 nan 8.310 nan 0.000 0.532 117 A N 0.782 123.550 122.820 -0.086 0.000 2.066 117 A HA 0.096 4.417 4.320 0.001 0.000 0.218 117 A C 1.195 178.752 177.584 -0.044 0.000 1.157 117 A CA 0.616 52.623 52.037 -0.049 0.000 0.670 117 A CB -0.478 18.533 19.000 0.018 0.000 0.804 117 A HN 0.526 nan 8.150 nan 0.000 0.453 118 Q N 0.091 119.872 119.800 -0.032 0.000 2.416 118 Q HA -0.156 4.185 4.340 0.001 0.000 0.319 118 Q C -0.821 175.169 176.000 -0.018 0.000 1.318 118 Q CA 1.447 57.245 55.803 -0.010 0.000 0.915 118 Q CB -2.449 26.280 28.738 -0.015 0.000 1.184 118 Q HN 0.573 nan 8.270 nan 0.000 0.444 119 T N -0.638 113.928 114.554 0.020 0.000 2.916 119 T HA 0.631 4.982 4.350 0.001 0.000 0.298 119 T C -0.349 174.435 174.700 0.141 0.000 1.031 119 T CA -0.509 61.579 62.100 -0.019 0.000 0.993 119 T CB 2.529 71.252 68.868 -0.242 0.000 1.045 119 T HN 0.032 nan 8.240 nan 0.000 0.454 120 V N 2.003 121.979 119.914 0.104 0.000 2.656 120 V HA 0.949 5.070 4.120 0.001 0.000 0.307 120 V C -0.357 175.842 176.094 0.174 0.000 1.051 120 V CA -0.603 61.818 62.300 0.202 0.000 0.893 120 V CB 1.676 33.603 31.823 0.173 0.000 0.999 120 V HN 1.157 nan 8.190 nan 0.000 0.426 121 A N 3.726 126.706 122.820 0.267 0.000 2.587 121 A HA 0.920 5.240 4.320 0.001 0.000 0.293 121 A C -1.585 176.151 177.584 0.253 0.000 1.087 121 A CA -0.587 51.585 52.037 0.226 0.000 0.692 121 A CB 2.246 21.367 19.000 0.202 0.000 1.291 121 A HN 0.649 nan 8.150 nan 0.000 0.407 122 V N 2.156 122.234 119.914 0.274 0.000 2.407 122 V HA 0.411 4.532 4.120 0.001 0.000 0.291 122 V C -0.257 175.841 176.094 0.006 0.000 1.018 122 V CA -0.360 62.036 62.300 0.160 0.000 0.842 122 V CB 1.184 33.184 31.823 0.294 0.000 0.996 122 V HN 1.016 nan 8.190 nan 0.000 0.426 123 E N 4.121 124.199 120.200 -0.203 0.000 2.227 123 E HA 0.690 5.040 4.350 0.001 0.000 0.268 123 E C -1.501 174.627 176.600 -0.786 0.000 0.990 123 E CA -0.748 55.498 56.400 -0.256 0.000 0.856 123 E CB 1.727 31.403 29.700 -0.040 0.000 1.159 123 E HN 0.414 nan 8.360 nan 0.000 0.401 124 F N 1.055 121.016 119.950 0.018 0.000 2.564 124 F HA 0.207 4.735 4.527 0.001 0.000 0.361 124 F C -0.338 175.561 175.800 0.166 0.000 1.161 124 F CA -0.976 56.993 58.000 -0.052 0.000 1.198 124 F CB 1.027 39.916 39.000 -0.185 0.000 1.424 124 F HN 0.414 nan 8.300 nan 0.000 0.517 125 D N 1.619 122.038 120.400 0.031 0.000 2.338 125 D HA 0.074 4.714 4.640 0.001 0.000 0.255 125 D C 1.183 177.525 176.300 0.070 0.000 1.237 125 D CA 0.277 54.248 54.000 -0.048 0.000 0.883 125 D CB 1.274 41.760 40.800 -0.524 0.000 1.087 125 D HN 0.539 nan 8.370 nan 0.000 0.485 126 T N 1.166 115.810 114.554 0.150 0.000 3.086 126 T HA 0.217 4.567 4.350 0.001 0.000 0.250 126 T C 0.527 175.301 174.700 0.123 0.000 1.074 126 T CA -0.426 61.713 62.100 0.065 0.000 0.988 126 T CB 0.152 69.056 68.868 0.060 0.000 0.988 126 T HN 0.202 nan 8.240 nan 0.000 0.530 127 L N 0.873 122.188 121.223 0.154 0.000 2.476 127 L HA 0.630 4.970 4.340 0.001 0.000 0.269 127 L C -0.596 176.353 176.870 0.132 0.000 0.965 127 L CA -0.506 54.425 54.840 0.150 0.000 0.845 127 L CB 2.388 44.537 42.059 0.151 0.000 1.259 127 L HN -0.010 nan 8.230 nan 0.000 0.403 128 S N 3.366 119.123 115.700 0.095 0.000 2.455 128 S HA 0.361 4.832 4.470 0.001 0.000 0.278 128 S C -0.257 174.265 174.600 -0.129 0.000 1.216 128 S CA -0.236 57.982 58.200 0.029 0.000 1.055 128 S CB -0.353 62.850 63.200 0.005 0.000 0.939 128 S HN 0.716 nan 8.310 nan 0.000 0.494 129 N N 2.759 121.281 118.700 -0.296 0.000 2.439 129 N HA 0.171 4.912 4.740 0.001 0.000 0.249 129 N C 1.135 176.232 175.510 -0.689 0.000 1.003 129 N CA -0.411 52.271 53.050 -0.614 0.000 0.942 129 N CB 1.392 39.206 38.487 -1.121 0.000 1.115 129 N HN 0.523 nan 8.380 nan 0.000 0.505 130 S N 1.123 116.557 115.700 -0.443 0.000 2.389 130 S HA -0.256 4.214 4.470 0.001 0.000 0.231 130 S C 2.105 176.504 174.600 -0.335 0.000 1.052 130 S CA 1.374 59.386 58.200 -0.313 0.000 1.053 130 S CB -0.802 62.273 63.200 -0.208 0.000 0.886 130 S HN 0.721 nan 8.310 nan 0.000 0.456 131 G N 0.617 109.134 108.800 -0.472 0.000 2.462 131 G HA2 -0.073 3.887 3.960 0.001 0.000 0.220 131 G HA3 -0.073 3.887 3.960 0.001 0.000 0.220 131 G C 0.992 175.856 174.900 -0.060 0.000 1.121 131 G CA 0.994 45.938 45.100 -0.260 0.000 0.758 131 G HN 0.923 nan 8.290 nan 0.000 0.559 132 W N -1.597 119.681 121.300 -0.036 0.000 1.583 132 W HA 0.461 5.122 4.660 0.001 0.000 0.214 132 W C -0.966 175.522 176.519 -0.052 0.000 0.808 132 W CA -0.961 56.361 57.345 -0.039 0.000 0.964 132 W CB 0.249 29.686 29.460 -0.039 0.000 0.909 132 W HN -0.243 nan 8.180 nan 0.000 0.503 133 D N 2.778 123.060 120.400 -0.196 0.000 2.253 133 D HA 0.368 5.009 4.640 0.001 0.000 0.249 133 D C -1.995 174.197 176.300 -0.181 0.000 1.049 133 D CA -1.448 52.490 54.000 -0.103 0.000 0.929 133 D CB 1.341 42.073 40.800 -0.114 0.000 1.176 133 D HN -0.225 nan 8.370 nan 0.000 0.437 134 P HA 0.089 nan 4.420 nan 0.000 0.275 134 P C 0.815 178.008 177.300 -0.179 0.000 1.266 134 P CA -0.363 62.592 63.100 -0.241 0.000 0.793 134 P CB 0.592 32.103 31.700 -0.315 0.000 1.074 135 S N -0.572 115.071 115.700 -0.097 0.000 2.374 135 S HA -0.121 4.350 4.470 0.001 0.000 0.227 135 S C 1.110 175.702 174.600 -0.013 0.000 1.037 135 S CA 1.312 59.482 58.200 -0.049 0.000 1.024 135 S CB -0.608 62.576 63.200 -0.026 0.000 0.861 135 S HN 0.452 nan 8.310 nan 0.000 0.456 136 M N -0.670 118.939 119.600 0.015 0.000 2.758 136 M HA 0.550 5.031 4.480 0.001 0.000 0.281 136 M C -0.426 176.000 176.300 0.211 0.000 1.082 136 M CA -0.927 54.417 55.300 0.074 0.000 0.866 136 M CB 0.399 33.029 32.600 0.051 0.000 1.662 136 M HN -0.340 nan 8.290 nan 0.000 0.515 137 K N 1.830 122.311 120.400 0.135 0.000 2.401 137 K HA 0.175 4.495 4.320 0.001 0.000 0.278 137 K C -0.788 176.002 176.600 0.317 0.000 1.018 137 K CA 0.254 56.619 56.287 0.131 0.000 0.981 137 K CB 0.153 32.511 32.500 -0.237 0.000 0.933 137 K HN 0.651 nan 8.250 nan 0.000 0.477 138 H N 0.644 119.872 119.070 0.263 0.000 2.966 138 H HA 0.453 5.009 4.556 0.001 0.000 0.330 138 H C -0.918 174.544 175.328 0.224 0.000 1.292 138 H CA -1.058 55.145 56.048 0.259 0.000 1.127 138 H CB 0.732 30.574 29.762 0.133 0.000 1.863 138 H HN 0.326 nan 8.280 nan 0.000 0.543 139 I N 0.606 121.216 120.570 0.068 0.000 2.404 139 I HA 0.596 4.766 4.170 0.001 0.000 0.293 139 I C 0.317 176.386 176.117 -0.080 0.000 0.992 139 I CA -0.454 60.700 61.300 -0.243 0.000 1.149 139 I CB 1.997 39.825 38.000 -0.287 0.000 1.315 139 I HN 0.808 nan 8.210 nan 0.000 0.446 140 G N 5.887 114.597 108.800 -0.149 0.000 2.660 140 G HA2 0.722 4.682 3.960 0.001 0.000 0.294 140 G HA3 0.722 4.682 3.960 0.001 0.000 0.294 140 G C -1.292 173.597 174.900 -0.018 0.000 1.369 140 G CA -0.537 44.567 45.100 0.008 0.000 0.912 140 G HN 0.437 nan 8.290 nan 0.000 0.479 141 I N 1.733 122.326 120.570 0.039 0.000 2.307 141 I HA 0.243 4.414 4.170 0.001 0.000 0.289 141 I C -0.955 175.208 176.117 0.076 0.000 1.021 141 I CA -0.694 60.650 61.300 0.073 0.000 1.224 141 I CB 1.570 39.623 38.000 0.087 0.000 1.376 141 I HN 0.207 nan 8.210 nan 0.000 0.470 142 D N 6.780 127.241 120.400 0.102 0.000 2.233 142 D HA 0.334 4.975 4.640 0.001 0.000 0.240 142 D C -0.424 175.948 176.300 0.119 0.000 1.074 142 D CA -0.202 53.822 54.000 0.041 0.000 0.838 142 D CB 2.570 43.383 40.800 0.021 0.000 1.124 142 D HN 0.049 nan 8.370 nan 0.000 0.475 143 V N 3.848 123.796 119.914 0.056 0.000 2.289 143 V HA 0.200 4.321 4.120 0.001 0.000 0.272 143 V C 0.237 176.421 176.094 0.151 0.000 1.026 143 V CA -0.797 61.599 62.300 0.159 0.000 0.807 143 V CB 0.081 32.010 31.823 0.177 0.000 1.044 143 V HN 0.561 nan 8.190 nan 0.000 0.443 144 N N 1.842 120.644 118.700 0.170 0.000 2.776 144 N HA -0.169 4.571 4.740 0.001 0.000 0.249 144 N C -0.046 175.324 175.510 -0.232 0.000 1.111 144 N CA 1.509 54.597 53.050 0.064 0.000 0.711 144 N CB -0.700 37.646 38.487 -0.235 0.000 1.065 144 N HN 0.948 nan 8.380 nan 0.000 0.556 145 S N -1.050 114.196 115.700 -0.756 0.000 2.608 145 S HA 0.373 4.844 4.470 0.001 0.000 0.285 145 S C 0.206 174.071 174.600 -1.225 0.000 1.108 145 S CA -0.681 57.050 58.200 -0.781 0.000 0.858 145 S CB 0.594 63.624 63.200 -0.285 0.000 1.077 145 S HN 0.008 nan 8.310 nan 0.000 0.450 146 I N 2.543 122.541 120.570 -0.953 0.000 3.291 146 I HA 0.298 4.468 4.170 0.001 0.000 0.279 146 I C 0.929 176.693 176.117 -0.588 0.000 1.294 146 I CA 0.842 61.672 61.300 -0.783 0.000 1.428 146 I CB -0.260 37.263 38.000 -0.796 0.000 1.070 146 I HN 0.587 nan 8.210 nan 0.000 0.478 147 K N 1.595 121.731 120.400 -0.441 0.000 2.231 147 K HA 0.206 4.527 4.320 0.001 0.000 0.275 147 K C -0.143 176.410 176.600 -0.079 0.000 1.105 147 K CA -0.186 56.013 56.287 -0.147 0.000 0.931 147 K CB 0.341 32.813 32.500 -0.046 0.000 1.296 147 K HN 0.155 nan 8.250 nan 0.000 0.446 148 S N 3.787 119.485 115.700 -0.005 0.000 2.558 148 S HA -0.066 4.404 4.470 0.001 0.000 0.291 148 S C 1.527 176.141 174.600 0.023 0.000 1.306 148 S CA -0.232 57.981 58.200 0.021 0.000 1.056 148 S CB 0.205 63.459 63.200 0.089 0.000 0.836 148 S HN 0.695 nan 8.310 nan 0.000 0.504 149 I N -0.951 119.633 120.570 0.023 0.000 3.564 149 I HA 0.495 4.665 4.170 0.001 0.000 0.294 149 I C 0.589 176.723 176.117 0.028 0.000 1.289 149 I CA -0.006 61.306 61.300 0.021 0.000 1.325 149 I CB -0.311 37.703 38.000 0.023 0.000 1.039 149 I HN 0.545 nan 8.210 nan 0.000 0.474 150 A N 0.677 123.522 122.820 0.040 0.000 2.583 150 A HA 0.676 4.997 4.320 0.001 0.000 0.298 150 A C -0.235 177.386 177.584 0.061 0.000 1.055 150 A CA 0.026 52.089 52.037 0.043 0.000 0.714 150 A CB 0.682 19.706 19.000 0.040 0.000 1.277 150 A HN 0.318 nan 8.150 nan 0.000 0.406 151 T N -1.919 112.674 114.554 0.066 0.000 2.812 151 T HA 0.856 5.207 4.350 0.001 0.000 0.294 151 T C -1.214 173.546 174.700 0.099 0.000 1.159 151 T CA -0.672 61.489 62.100 0.103 0.000 1.008 151 T CB 1.438 70.380 68.868 0.123 0.000 1.289 151 T HN 1.979 nan 8.240 nan 0.000 0.514 152 V N 0.387 120.386 119.914 0.141 0.000 2.969 152 V HA 0.575 4.696 4.120 0.001 0.000 0.304 152 V C -0.350 175.869 176.094 0.208 0.000 1.192 152 V CA -0.666 61.725 62.300 0.152 0.000 0.962 152 V CB 2.562 34.473 31.823 0.147 0.000 1.045 152 V HN 1.221 nan 8.190 nan 0.000 0.428 153 S N 4.245 120.070 115.700 0.208 0.000 2.572 153 S HA 0.347 4.817 4.470 0.001 0.000 0.279 153 S C -1.122 173.625 174.600 0.246 0.000 1.341 153 S CA 0.134 58.468 58.200 0.222 0.000 1.043 153 S CB 0.459 63.770 63.200 0.184 0.000 0.887 153 S HN 0.765 nan 8.310 nan 0.000 0.516 154 W N 3.202 124.448 121.300 -0.091 0.000 3.042 154 W HA 0.367 5.028 4.660 0.001 0.000 0.337 154 W C -1.673 174.707 176.519 -0.232 0.000 1.086 154 W CA -1.021 56.063 57.345 -0.434 0.000 1.236 154 W CB 0.932 30.150 29.460 -0.404 0.000 1.381 154 W HN 0.460 nan 8.180 nan 0.000 0.472 155 D N 6.281 126.531 120.400 -0.249 0.000 2.494 155 D HA 0.088 4.728 4.640 0.001 0.000 0.217 155 D C -0.412 175.596 176.300 -0.486 0.000 1.153 155 D CA -0.329 53.528 54.000 -0.239 0.000 0.954 155 D CB 0.497 41.368 40.800 0.118 0.000 1.034 155 D HN 0.488 nan 8.370 nan 0.000 0.518 156 L N 3.005 123.596 121.223 -1.054 0.000 2.534 156 L HA 0.205 4.546 4.340 0.001 0.000 0.271 156 L C -0.333 176.239 176.870 -0.497 0.000 1.178 156 L CA -0.339 53.943 54.840 -0.930 0.000 0.907 156 L CB 0.460 41.702 42.059 -1.362 0.000 1.164 156 L HN 0.289 nan 8.230 nan 0.000 0.482 157 A N 4.808 127.323 122.820 -0.509 0.000 2.391 157 A HA 0.291 4.611 4.320 0.001 0.000 0.316 157 A C 0.210 177.675 177.584 -0.199 0.000 1.381 157 A CA -0.585 51.200 52.037 -0.420 0.000 0.998 157 A CB -0.698 17.896 19.000 -0.676 0.000 1.147 157 A HN 0.847 nan 8.150 nan 0.000 0.545 158 N N 2.073 120.729 118.700 -0.074 0.000 2.359 158 N HA 0.237 4.978 4.740 0.001 0.000 0.261 158 N C 1.414 176.958 175.510 0.058 0.000 1.267 158 N CA 1.949 55.051 53.050 0.087 0.000 0.864 158 N CB 0.257 38.898 38.487 0.256 0.000 1.063 158 N HN 1.198 nan 8.380 nan 0.000 0.474 159 G N 1.990 110.836 108.800 0.077 0.000 2.189 159 G HA2 -0.297 3.664 3.960 0.001 0.000 0.267 159 G HA3 -0.297 3.664 3.960 0.001 0.000 0.267 159 G C 0.025 174.959 174.900 0.056 0.000 0.975 159 G CA 0.563 45.697 45.100 0.057 0.000 0.644 159 G HN 0.633 nan 8.290 nan 0.000 0.537 160 E N 0.312 120.550 120.200 0.063 0.000 2.214 160 E HA 0.434 4.784 4.350 0.001 0.000 0.274 160 E C 0.387 177.099 176.600 0.188 0.000 0.977 160 E CA -0.726 55.730 56.400 0.095 0.000 0.827 160 E CB 0.636 30.367 29.700 0.052 0.000 1.130 160 E HN 0.435 nan 8.360 nan 0.000 0.394 161 N N 0.748 119.544 118.700 0.161 0.000 2.407 161 N HA 0.154 4.894 4.740 0.001 0.000 0.250 161 N C -1.026 174.586 175.510 0.169 0.000 1.236 161 N CA -0.040 53.092 53.050 0.137 0.000 0.879 161 N CB 0.541 39.080 38.487 0.086 0.000 1.088 161 N HN 0.334 nan 8.380 nan 0.000 0.450 162 A N 2.350 125.180 122.820 0.017 0.000 2.304 162 A HA 0.275 4.596 4.320 0.001 0.000 0.314 162 A C -0.615 176.827 177.584 -0.237 0.000 1.187 162 A CA -0.669 51.231 52.037 -0.229 0.000 0.810 162 A CB 0.739 19.560 19.000 -0.298 0.000 1.183 162 A HN 0.661 nan 8.150 nan 0.000 0.487 163 E N 2.434 122.491 120.200 -0.238 0.000 2.073 163 E HA 0.414 4.765 4.350 0.001 0.000 0.269 163 E C -1.062 175.345 176.600 -0.321 0.000 0.917 163 E CA -0.135 56.132 56.400 -0.222 0.000 0.757 163 E CB 1.270 30.905 29.700 -0.108 0.000 1.111 163 E HN 0.625 nan 8.360 nan 0.000 0.410 164 I N 3.146 123.390 120.570 -0.543 0.000 2.488 164 I HA 0.306 4.476 4.170 0.001 0.000 0.299 164 I C -0.658 175.185 176.117 -0.457 0.000 0.984 164 I CA -0.811 60.111 61.300 -0.629 0.000 1.250 164 I CB 1.039 38.330 38.000 -1.181 0.000 1.389 164 I HN 0.344 nan 8.210 nan 0.000 0.488 165 L N 7.512 128.595 121.223 -0.233 0.000 2.439 165 L HA 0.649 4.989 4.340 0.001 0.000 0.270 165 L C -1.398 175.448 176.870 -0.040 0.000 0.972 165 L CA 0.011 54.791 54.840 -0.100 0.000 0.836 165 L CB 1.215 43.244 42.059 -0.050 0.000 1.255 165 L HN 0.431 nan 8.230 nan 0.000 0.404 166 I N 3.985 124.559 120.570 0.006 0.000 2.509 166 I HA 0.715 4.886 4.170 0.001 0.000 0.293 166 I C -0.296 175.807 176.117 -0.022 0.000 1.020 166 I CA -0.357 60.979 61.300 0.059 0.000 1.088 166 I CB 2.376 40.497 38.000 0.201 0.000 1.267 166 I HN 0.738 nan 8.210 nan 0.000 0.430 167 T N 1.715 116.185 114.554 -0.140 0.000 2.903 167 T HA 0.562 4.913 4.350 0.001 0.000 0.299 167 T C -1.420 172.968 174.700 -0.520 0.000 1.093 167 T CA -0.807 61.084 62.100 -0.347 0.000 1.002 167 T CB 1.963 70.654 68.868 -0.295 0.000 1.127 167 T HN 0.425 nan 8.240 nan 0.000 0.488 168 Y N 2.281 121.993 120.300 -0.980 0.000 2.346 168 Y HA 0.596 5.147 4.550 0.001 0.000 0.332 168 Y C -0.911 174.640 175.900 -0.581 0.000 0.985 168 Y CA -1.130 56.426 58.100 -0.907 0.000 1.112 168 Y CB 1.687 39.238 38.460 -1.514 0.000 1.170 168 Y HN 0.848 nan 8.280 nan 0.000 0.447 169 N N 4.516 122.636 118.700 -0.967 0.000 2.501 169 N HA 0.319 5.059 4.740 0.001 0.000 0.245 169 N C 0.316 175.388 175.510 -0.730 0.000 0.974 169 N CA 0.462 53.131 53.050 -0.634 0.000 0.941 169 N CB 1.763 39.999 38.487 -0.418 0.000 1.122 169 N HN 0.897 nan 8.380 nan 0.000 0.507 170 A N 3.638 126.209 122.820 -0.415 0.000 2.019 170 A HA -0.041 4.280 4.320 0.001 0.000 0.219 170 A C 2.004 179.502 177.584 -0.142 0.000 1.164 170 A CA 1.731 53.664 52.037 -0.174 0.000 0.644 170 A CB -0.492 18.544 19.000 0.059 0.000 0.805 170 A HN 0.721 nan 8.150 nan 0.000 0.449 171 A N -0.363 122.365 122.820 -0.153 0.000 1.902 171 A HA -0.073 4.248 4.320 0.001 0.000 0.217 171 A C 2.308 179.822 177.584 -0.117 0.000 1.181 171 A CA 2.344 54.317 52.037 -0.107 0.000 0.623 171 A CB -0.931 18.011 19.000 -0.097 0.000 0.818 171 A HN 0.775 nan 8.150 nan 0.000 0.443 172 T N -5.852 108.597 114.554 -0.175 0.000 3.040 172 T HA 0.275 4.625 4.350 0.001 0.000 0.250 172 T C 0.745 175.342 174.700 -0.171 0.000 1.058 172 T CA 0.928 62.936 62.100 -0.153 0.000 0.988 172 T CB 0.138 68.913 68.868 -0.155 0.000 0.993 172 T HN 0.518 nan 8.240 nan 0.000 0.519 173 S N -0.081 115.459 115.700 -0.267 0.000 3.382 173 S HA -0.123 4.348 4.470 0.001 0.000 0.293 173 S C -0.164 174.298 174.600 -0.230 0.000 1.262 173 S CA 0.287 58.357 58.200 -0.216 0.000 0.969 173 S CB -1.728 61.468 63.200 -0.006 0.000 1.136 173 S HN 0.629 nan 8.310 nan 0.000 0.635 174 L N 1.627 122.631 121.223 -0.364 0.000 2.276 174 L HA 0.637 4.978 4.340 0.001 0.000 0.286 174 L C -0.111 176.607 176.870 -0.253 0.000 1.061 174 L CA 0.104 54.810 54.840 -0.223 0.000 0.807 174 L CB 1.110 43.060 42.059 -0.181 0.000 1.177 174 L HN 0.408 nan 8.230 nan 0.000 0.429 175 L N 5.837 127.051 121.223 -0.016 0.000 2.282 175 L HA 0.651 4.992 4.340 0.001 0.000 0.288 175 L C -1.194 175.679 176.870 0.004 0.000 1.033 175 L CA -0.528 54.352 54.840 0.065 0.000 0.807 175 L CB 1.406 43.603 42.059 0.231 0.000 1.209 175 L HN 0.383 nan 8.230 nan 0.000 0.423 176 V N 4.393 124.282 119.914 -0.041 0.000 2.588 176 V HA 0.788 4.909 4.120 0.001 0.000 0.304 176 V C -0.169 175.928 176.094 0.005 0.000 1.042 176 V CA -0.504 61.781 62.300 -0.026 0.000 0.877 176 V CB 1.599 33.383 31.823 -0.065 0.000 0.996 176 V HN 0.865 nan 8.190 nan 0.000 0.425 177 A N 3.510 126.350 122.820 0.033 0.000 2.401 177 A HA 1.015 5.335 4.320 0.001 0.000 0.310 177 A C -0.292 177.319 177.584 0.045 0.000 1.075 177 A CA -0.342 51.732 52.037 0.062 0.000 0.746 177 A CB 1.985 21.042 19.000 0.095 0.000 1.277 177 A HN 1.250 nan 8.150 nan 0.000 0.425 178 S N 0.715 116.437 115.700 0.037 0.000 2.550 178 S HA 0.783 5.254 4.470 0.001 0.000 0.270 178 S C -1.200 173.390 174.600 -0.017 0.000 1.145 178 S CA -0.625 57.591 58.200 0.025 0.000 0.852 178 S CB 1.231 64.433 63.200 0.003 0.000 1.119 178 S HN 1.504 nan 8.310 nan 0.000 0.465 179 L N 1.619 122.844 121.223 0.003 0.000 2.422 179 L HA 0.922 5.262 4.340 0.001 0.000 0.264 179 L C -1.890 174.977 176.870 -0.005 0.000 0.984 179 L CA -0.736 54.044 54.840 -0.100 0.000 0.819 179 L CB 1.956 43.875 42.059 -0.233 0.000 1.330 179 L HN 0.743 nan 8.230 nan 0.000 0.410 180 V N 2.556 122.405 119.914 -0.108 0.000 2.686 180 V HA 0.353 4.474 4.120 0.001 0.000 0.306 180 V C -1.248 174.798 176.094 -0.079 0.000 1.065 180 V CA -0.497 61.786 62.300 -0.030 0.000 0.894 180 V CB 1.954 33.762 31.823 -0.025 0.000 1.004 180 V HN 0.731 nan 8.190 nan 0.000 0.424 181 H N 6.284 125.435 119.070 0.134 0.000 2.683 181 H HA 0.289 4.846 4.556 0.001 0.000 0.270 181 H C -1.591 173.783 175.328 0.078 0.000 1.201 181 H CA -1.724 54.398 56.048 0.123 0.000 1.277 181 H CB 1.683 31.558 29.762 0.187 0.000 1.400 181 H HN 0.445 nan 8.280 nan 0.000 0.504 182 P HA -0.251 nan 4.420 nan 0.000 0.216 182 P C 1.488 178.842 177.300 0.091 0.000 1.150 182 P CA 1.488 64.643 63.100 0.091 0.000 0.843 182 P CB 0.341 32.078 31.700 0.062 0.000 0.787 183 S N 0.631 116.395 115.700 0.107 0.000 2.370 183 S HA -0.143 4.328 4.470 0.001 0.000 0.226 183 S C 1.831 176.470 174.600 0.065 0.000 1.033 183 S CA 0.945 59.191 58.200 0.075 0.000 1.011 183 S CB -0.894 62.347 63.200 0.070 0.000 0.852 183 S HN 0.183 nan 8.310 nan 0.000 0.457 184 R N 0.724 121.277 120.500 0.088 0.000 2.334 184 R HA 0.320 4.661 4.340 0.001 0.000 0.216 184 R C 0.094 176.436 176.300 0.070 0.000 0.905 184 R CA 0.043 56.185 56.100 0.069 0.000 1.064 184 R CB -0.227 30.113 30.300 0.067 0.000 1.046 184 R HN 0.403 nan 8.270 nan 0.000 0.508 185 R N 0.962 121.508 120.500 0.077 0.000 3.641 185 R HA -0.132 4.208 4.340 0.001 0.000 0.286 185 R C -0.252 176.069 176.300 0.035 0.000 1.153 185 R CA 1.239 57.368 56.100 0.049 0.000 0.775 185 R CB -2.390 27.925 30.300 0.027 0.000 1.215 185 R HN 0.441 nan 8.270 nan 0.000 0.474 186 T N -2.159 112.441 114.554 0.077 0.000 2.902 186 T HA 0.704 5.055 4.350 0.001 0.000 0.283 186 T C 0.142 174.819 174.700 -0.038 0.000 1.009 186 T CA -0.145 61.959 62.100 0.008 0.000 1.051 186 T CB 2.279 71.218 68.868 0.118 0.000 0.999 186 T HN 0.240 nan 8.240 nan 0.000 0.474 187 S N 0.958 116.474 115.700 -0.307 0.000 2.541 187 S HA 0.714 5.184 4.470 0.001 0.000 0.271 187 S C -1.868 172.406 174.600 -0.544 0.000 1.133 187 S CA -1.019 57.035 58.200 -0.244 0.000 0.876 187 S CB 0.858 63.998 63.200 -0.100 0.000 1.105 187 S HN 0.764 nan 8.310 nan 0.000 0.470 188 Y N 0.556 120.879 120.300 0.039 0.000 2.545 188 Y HA 0.812 5.363 4.550 0.001 0.000 0.348 188 Y C -0.324 175.582 175.900 0.009 0.000 1.002 188 Y CA -1.140 56.986 58.100 0.044 0.000 1.039 188 Y CB 1.706 40.210 38.460 0.073 0.000 1.271 188 Y HN 0.914 nan 8.280 nan 0.000 0.467 189 I N 2.664 123.328 120.570 0.156 0.000 2.827 189 I HA 0.687 4.857 4.170 0.001 0.000 0.298 189 I C -2.135 174.029 176.117 0.078 0.000 1.235 189 I CA -1.032 60.319 61.300 0.084 0.000 1.021 189 I CB 2.416 40.438 38.000 0.038 0.000 1.259 189 I HN 0.657 nan 8.210 nan 0.000 0.427 190 L N 6.055 127.310 121.223 0.052 0.000 2.466 190 L HA 0.815 5.155 4.340 0.001 0.000 0.258 190 L C -1.597 175.290 176.870 0.028 0.000 0.973 190 L CA 0.132 54.999 54.840 0.045 0.000 0.826 190 L CB 2.310 44.395 42.059 0.044 0.000 1.372 190 L HN 0.668 nan 8.230 nan 0.000 0.409 191 S N 1.900 117.615 115.700 0.024 0.000 2.537 191 S HA 0.915 5.386 4.470 0.001 0.000 0.270 191 S C -1.158 173.453 174.600 0.019 0.000 1.142 191 S CA -0.623 57.584 58.200 0.013 0.000 0.870 191 S CB 2.024 65.219 63.200 -0.008 0.000 1.112 191 S HN 0.858 nan 8.310 nan 0.000 0.466 192 E N 0.562 120.777 120.200 0.025 0.000 2.380 192 E HA 0.439 4.789 4.350 0.001 0.000 0.281 192 E C -1.250 175.375 176.600 0.041 0.000 0.999 192 E CA -0.514 55.904 56.400 0.031 0.000 0.800 192 E CB 1.823 31.549 29.700 0.045 0.000 1.228 192 E HN 0.778 nan 8.360 nan 0.000 0.436 193 R N 2.070 122.589 120.500 0.031 0.000 2.389 193 R HA 0.563 4.904 4.340 0.001 0.000 0.295 193 R C -1.160 175.192 176.300 0.086 0.000 1.075 193 R CA -0.195 55.930 56.100 0.042 0.000 1.005 193 R CB 0.550 30.859 30.300 0.015 0.000 0.987 193 R HN 0.259 nan 8.270 nan 0.000 0.452 194 V N 4.234 124.243 119.914 0.158 0.000 2.525 194 V HA 0.131 4.252 4.120 0.001 0.000 0.299 194 V C -0.884 175.321 176.094 0.185 0.000 1.034 194 V CA -0.833 61.571 62.300 0.173 0.000 0.863 194 V CB 1.736 33.686 31.823 0.211 0.000 0.999 194 V HN 0.806 nan 8.190 nan 0.000 0.423 195 D N 3.703 124.163 120.400 0.102 0.000 2.558 195 D HA 0.215 4.856 4.640 0.001 0.000 0.221 195 D C 1.039 177.355 176.300 0.026 0.000 1.143 195 D CA -0.034 54.006 54.000 0.067 0.000 1.010 195 D CB 0.511 41.328 40.800 0.028 0.000 1.068 195 D HN 0.508 nan 8.370 nan 0.000 0.511 196 I N 1.644 122.221 120.570 0.012 0.000 2.248 196 I HA -0.323 3.847 4.170 0.001 0.000 0.248 196 I C 2.249 178.277 176.117 -0.147 0.000 1.107 196 I CA 1.799 63.057 61.300 -0.070 0.000 1.373 196 I CB 0.024 37.898 38.000 -0.210 0.000 1.055 196 I HN 0.486 nan 8.210 nan 0.000 0.418 197 T N -2.435 111.929 114.554 -0.316 0.000 3.025 197 T HA -0.184 4.166 4.350 0.001 0.000 0.270 197 T C 1.640 176.136 174.700 -0.340 0.000 1.126 197 T CA 1.467 63.128 62.100 -0.732 0.000 1.105 197 T CB -0.530 67.901 68.868 -0.728 0.000 0.884 197 T HN 0.481 nan 8.240 nan 0.000 0.522 198 N N 0.327 118.950 118.700 -0.129 0.000 2.322 198 N HA -0.018 4.722 4.740 0.001 0.000 0.181 198 N C 1.187 176.728 175.510 0.051 0.000 1.088 198 N CA 0.338 53.376 53.050 -0.020 0.000 0.885 198 N CB 0.412 38.901 38.487 0.005 0.000 1.013 198 N HN 0.429 nan 8.380 nan 0.000 0.472 199 E N 0.136 120.370 120.200 0.058 0.000 2.431 199 E HA 0.225 4.576 4.350 0.001 0.000 0.200 199 E C 0.278 176.933 176.600 0.091 0.000 0.995 199 E CA 0.128 56.590 56.400 0.103 0.000 0.915 199 E CB 1.270 31.048 29.700 0.129 0.000 0.930 199 E HN 0.332 nan 8.360 nan 0.000 0.496 200 L N 1.135 122.421 121.223 0.106 0.000 2.327 200 L HA 0.444 4.785 4.340 0.001 0.000 0.258 200 L C -2.505 174.506 176.870 0.233 0.000 1.024 200 L CA -2.325 52.595 54.840 0.134 0.000 0.825 200 L CB 2.389 44.524 42.059 0.127 0.000 1.386 200 L HN -0.204 nan 8.230 nan 0.000 0.417 201 P HA 0.176 nan 4.420 nan 0.000 0.279 201 P C -0.019 177.237 177.300 -0.073 0.000 1.276 201 P CA -0.375 62.785 63.100 0.100 0.000 0.801 201 P CB 0.956 32.676 31.700 0.032 0.000 1.127 202 E N -0.825 119.146 120.200 -0.382 0.000 2.118 202 E HA -0.150 4.201 4.350 0.001 0.000 0.195 202 E C -0.124 176.056 176.600 -0.701 0.000 0.992 202 E CA 1.394 57.228 56.400 -0.943 0.000 0.804 202 E CB -0.140 29.140 29.700 -0.699 0.000 0.741 202 E HN 0.438 nan 8.360 nan 0.000 0.458 203 Y N -0.754 119.416 120.300 -0.216 0.000 2.393 203 Y HA 0.379 4.929 4.550 0.001 0.000 0.341 203 Y C -0.018 175.807 175.900 -0.125 0.000 0.988 203 Y CA -1.069 56.946 58.100 -0.142 0.000 1.078 203 Y CB 1.781 40.170 38.460 -0.118 0.000 1.203 203 Y HN -0.241 nan 8.280 nan 0.000 0.453 204 V N -1.573 118.348 119.914 0.011 0.000 3.181 204 V HA 0.768 4.888 4.120 0.001 0.000 0.308 204 V C -0.677 175.359 176.094 -0.097 0.000 1.214 204 V CA -0.971 61.285 62.300 -0.073 0.000 1.053 204 V CB 1.959 33.716 31.823 -0.111 0.000 1.069 204 V HN 0.612 nan 8.190 nan 0.000 0.441 205 S N 0.791 116.379 115.700 -0.187 0.000 2.509 205 S HA 0.830 5.301 4.470 0.001 0.000 0.297 205 S C -0.340 174.202 174.600 -0.097 0.000 1.118 205 S CA -0.326 57.771 58.200 -0.171 0.000 1.074 205 S CB 1.514 64.457 63.200 -0.430 0.000 1.038 205 S HN 1.639 nan 8.310 nan 0.000 0.498 206 V N 0.232 120.175 119.914 0.049 0.000 2.628 206 V HA 1.098 5.218 4.120 0.001 0.000 0.306 206 V C 0.285 176.516 176.094 0.228 0.000 1.045 206 V CA -0.092 62.189 62.300 -0.032 0.000 0.905 206 V CB 0.886 32.548 31.823 -0.267 0.000 0.997 206 V HN 1.071 nan 8.190 nan 0.000 0.436 207 G N 2.620 111.209 108.800 -0.352 0.000 2.392 207 G HA2 0.515 4.475 3.960 0.001 0.000 0.260 207 G HA3 0.515 4.475 3.960 0.001 0.000 0.260 207 G C -1.782 172.240 174.900 -1.463 0.000 1.226 207 G CA -0.620 43.927 45.100 -0.921 0.000 0.913 207 G HN 0.780 nan 8.290 nan 0.000 0.483 208 F N -0.079 119.334 119.950 -0.895 0.000 2.598 208 F HA 0.868 5.396 4.527 0.001 0.000 0.327 208 F C 0.515 175.952 175.800 -0.603 0.000 1.057 208 F CA -0.932 56.664 58.000 -0.673 0.000 0.957 208 F CB 2.552 41.159 39.000 -0.656 0.000 1.278 208 F HN 0.489 nan 8.300 nan 0.000 0.484 209 S N 0.546 116.147 115.700 -0.165 0.000 2.572 209 S HA 0.875 5.346 4.470 0.001 0.000 0.274 209 S C -1.496 173.017 174.600 -0.145 0.000 1.150 209 S CA -0.352 57.752 58.200 -0.161 0.000 0.944 209 S CB 1.235 64.367 63.200 -0.113 0.000 1.071 209 S HN 1.022 nan 8.310 nan 0.000 0.479 210 A N 2.574 125.276 122.820 -0.197 0.000 2.549 210 A HA 0.900 5.220 4.320 0.001 0.000 0.297 210 A C -0.468 176.976 177.584 -0.235 0.000 1.061 210 A CA -0.625 51.206 52.037 -0.344 0.000 0.690 210 A CB 1.624 20.222 19.000 -0.671 0.000 1.287 210 A HN 1.046 nan 8.150 nan 0.000 0.402 211 T N -1.112 113.332 114.554 -0.182 0.000 2.896 211 T HA 0.833 5.184 4.350 0.001 0.000 0.297 211 T C -0.039 174.746 174.700 0.142 0.000 1.108 211 T CA -0.071 62.033 62.100 0.007 0.000 1.004 211 T CB 1.424 70.328 68.868 0.061 0.000 1.159 211 T HN 1.394 nan 8.240 nan 0.000 0.499 212 T N -0.904 113.752 114.554 0.171 0.000 2.948 212 T HA 0.759 5.110 4.350 0.001 0.000 0.285 212 T C 0.899 175.702 174.700 0.171 0.000 1.019 212 T CA -0.567 61.661 62.100 0.214 0.000 1.013 212 T CB 0.931 69.902 68.868 0.172 0.000 1.117 212 T HN 1.064 nan 8.240 nan 0.000 0.533 213 G N -0.303 108.611 108.800 0.190 0.000 2.664 213 G HA2 0.391 4.352 3.960 0.001 0.000 0.242 213 G HA3 0.391 4.352 3.960 0.001 0.000 0.242 213 G C 0.527 175.504 174.900 0.129 0.000 1.225 213 G CA -0.810 44.392 45.100 0.170 0.000 0.849 213 G HN 0.798 nan 8.290 nan 0.000 0.581 214 L N 0.431 121.704 121.223 0.084 0.000 2.591 214 L HA 0.157 4.497 4.340 0.001 0.000 0.228 214 L C 0.914 177.828 176.870 0.073 0.000 1.133 214 L CA 0.147 55.030 54.840 0.071 0.000 0.880 214 L CB -0.244 41.847 42.059 0.053 0.000 1.033 214 L HN 0.243 nan 8.230 nan 0.000 0.450 215 S N -1.091 114.679 115.700 0.115 0.000 2.621 215 S HA 0.232 4.703 4.470 0.001 0.000 0.302 215 S C 0.816 175.521 174.600 0.175 0.000 1.093 215 S CA -0.759 57.535 58.200 0.157 0.000 1.017 215 S CB 2.158 65.498 63.200 0.234 0.000 1.077 215 S HN 0.016 nan 8.310 nan 0.000 0.517 216 E N 1.614 121.887 120.200 0.121 0.000 2.171 216 E HA -0.120 4.231 4.350 0.001 0.000 0.197 216 E C 1.559 178.178 176.600 0.033 0.000 0.997 216 E CA 1.204 57.644 56.400 0.067 0.000 0.810 216 E CB -0.392 29.332 29.700 0.040 0.000 0.738 216 E HN 0.827 nan 8.360 nan 0.000 0.467 217 G N -1.503 107.311 108.800 0.024 0.000 3.324 217 G HA2 0.017 3.977 3.960 0.001 0.000 0.251 217 G HA3 0.017 3.977 3.960 0.001 0.000 0.251 217 G C -0.267 174.431 174.900 -0.337 0.000 1.072 217 G CA -0.323 44.681 45.100 -0.161 0.000 0.787 217 G HN 0.058 nan 8.290 nan 0.000 0.537 218 Y N 1.722 122.014 120.300 -0.013 0.000 2.931 218 Y HA 0.514 5.064 4.550 0.001 0.000 0.330 218 Y C 0.357 176.271 175.900 0.022 0.000 1.115 218 Y CA -1.128 56.974 58.100 0.004 0.000 1.283 218 Y CB 0.129 38.605 38.460 0.028 0.000 1.215 218 Y HN 0.162 nan 8.280 nan 0.000 0.534 219 I N -0.503 120.093 120.570 0.043 0.000 2.894 219 I HA 0.817 4.988 4.170 0.001 0.000 0.302 219 I C -1.113 175.007 176.117 0.006 0.000 1.188 219 I CA -1.175 60.154 61.300 0.048 0.000 1.014 219 I CB 2.964 40.971 38.000 0.012 0.000 1.242 219 I HN 0.353 nan 8.210 nan 0.000 0.430 220 E N 1.968 122.177 120.200 0.016 0.000 2.416 220 E HA 0.458 4.809 4.350 0.001 0.000 0.280 220 E C -1.493 174.987 176.600 -0.199 0.000 1.055 220 E CA -0.830 55.541 56.400 -0.049 0.000 0.825 220 E CB 2.109 31.845 29.700 0.060 0.000 1.312 220 E HN 0.764 nan 8.360 nan 0.000 0.452 221 T N -1.163 113.254 114.554 -0.229 0.000 2.934 221 T HA 0.448 4.799 4.350 0.001 0.000 0.283 221 T C -0.436 173.987 174.700 -0.461 0.000 1.005 221 T CA -0.666 61.294 62.100 -0.234 0.000 1.041 221 T CB 0.933 69.743 68.868 -0.096 0.000 1.042 221 T HN 0.505 nan 8.240 nan 0.000 0.505 222 H N 1.746 120.803 119.070 -0.021 0.000 2.953 222 H HA 0.364 4.920 4.556 0.001 0.000 0.290 222 H C -1.253 173.990 175.328 -0.141 0.000 1.113 222 H CA -0.679 55.330 56.048 -0.065 0.000 1.454 222 H CB 0.894 30.612 29.762 -0.073 0.000 1.525 222 H HN 0.638 nan 8.280 nan 0.000 0.505 223 D N 2.522 122.887 120.400 -0.059 0.000 2.308 223 D HA 0.243 4.884 4.640 0.001 0.000 0.242 223 D C 0.068 176.254 176.300 -0.191 0.000 1.059 223 D CA -0.544 53.377 54.000 -0.131 0.000 0.830 223 D CB 3.095 43.848 40.800 -0.077 0.000 1.161 223 D HN 0.129 nan 8.370 nan 0.000 0.494 224 V N 3.607 123.316 119.914 -0.341 0.000 2.350 224 V HA 0.191 4.312 4.120 0.001 0.000 0.276 224 V C 1.315 177.312 176.094 -0.162 0.000 1.028 224 V CA -0.422 61.655 62.300 -0.372 0.000 0.860 224 V CB 1.406 32.748 31.823 -0.801 0.000 0.990 224 V HN 0.490 nan 8.190 nan 0.000 0.453 225 L N 3.525 124.791 121.223 0.071 0.000 2.477 225 L HA 0.275 4.615 4.340 0.001 0.000 0.220 225 L C 0.756 177.892 176.870 0.443 0.000 1.106 225 L CA 0.475 55.449 54.840 0.223 0.000 0.851 225 L CB 0.313 42.456 42.059 0.141 0.000 0.994 225 L HN 0.819 nan 8.230 nan 0.000 0.462 226 S N -2.031 113.986 115.700 0.529 0.000 2.565 226 S HA 0.475 4.945 4.470 0.001 0.000 0.274 226 S C -2.179 172.879 174.600 0.764 0.000 1.144 226 S CA -0.776 57.762 58.200 0.564 0.000 0.849 226 S CB 1.971 65.367 63.200 0.326 0.000 1.103 226 S HN 0.154 nan 8.310 nan 0.000 0.455 227 W N 1.817 123.446 121.300 0.549 0.000 3.573 227 W HA 0.733 5.394 4.660 0.001 0.000 0.306 227 W C -1.739 175.098 176.519 0.530 0.000 1.227 227 W CA -0.326 57.413 57.345 0.657 0.000 1.212 227 W CB 1.606 31.614 29.460 0.913 0.000 1.331 227 W HN 0.918 nan 8.180 nan 0.000 0.524 228 S N 4.719 120.660 115.700 0.402 0.000 2.570 228 S HA 0.833 5.304 4.470 0.001 0.000 0.286 228 S C -1.817 172.673 174.600 -0.183 0.000 1.099 228 S CA -0.553 57.609 58.200 -0.063 0.000 0.913 228 S CB 2.288 65.477 63.200 -0.018 0.000 1.085 228 S HN 0.350 nan 8.310 nan 0.000 0.480 229 F N 0.981 120.434 119.950 -0.828 0.000 2.628 229 F HA 0.729 5.256 4.527 0.001 0.000 0.309 229 F C -1.409 174.118 175.800 -0.455 0.000 1.108 229 F CA -0.267 57.327 58.000 -0.676 0.000 0.971 229 F CB 1.298 39.563 39.000 -1.224 0.000 1.279 229 F HN 0.781 nan 8.300 nan 0.000 0.441 230 A N 3.246 125.533 122.820 -0.889 0.000 2.517 230 A HA 0.719 5.040 4.320 0.001 0.000 0.297 230 A C -1.589 175.669 177.584 -0.544 0.000 1.050 230 A CA -0.407 51.368 52.037 -0.436 0.000 0.694 230 A CB 1.736 20.702 19.000 -0.056 0.000 1.277 230 A HN 0.882 nan 8.150 nan 0.000 0.400 231 S N 1.244 116.845 115.700 -0.164 0.000 2.541 231 S HA 0.735 5.206 4.470 0.001 0.000 0.280 231 S C -1.315 173.337 174.600 0.087 0.000 1.112 231 S CA -0.543 57.679 58.200 0.036 0.000 0.925 231 S CB 1.394 64.742 63.200 0.247 0.000 1.067 231 S HN 0.711 nan 8.310 nan 0.000 0.479 232 K N 3.724 124.189 120.400 0.109 0.000 2.578 232 K HA 0.427 4.748 4.320 0.001 0.000 0.250 232 K C -1.970 174.693 176.600 0.105 0.000 0.955 232 K CA -0.661 55.677 56.287 0.085 0.000 0.825 232 K CB 1.378 33.906 32.500 0.046 0.000 1.151 232 K HN 0.584 nan 8.250 nan 0.000 0.432 233 L N 6.792 128.072 121.223 0.095 0.000 2.276 233 L HA 0.487 4.827 4.340 0.001 0.000 0.286 233 L C -2.529 174.382 176.870 0.068 0.000 1.024 233 L CA -1.811 53.083 54.840 0.091 0.000 0.826 233 L CB 1.069 43.173 42.059 0.076 0.000 1.211 233 L HN 0.456 nan 8.230 nan 0.000 0.422 234 P HA 0.183 nan 4.420 nan 0.000 0.274 234 P C -0.459 176.869 177.300 0.046 0.000 1.260 234 P CA -0.135 62.995 63.100 0.049 0.000 0.793 234 P CB 0.675 32.401 31.700 0.044 0.000 1.048 235 D N -0.878 119.544 120.400 0.038 0.000 2.346 235 D HA 0.001 4.642 4.640 0.001 0.000 0.206 235 D C 0.078 176.400 176.300 0.036 0.000 1.001 235 D CA 0.937 54.958 54.000 0.036 0.000 0.871 235 D CB 0.192 41.010 40.800 0.029 0.000 0.943 235 D HN 0.521 nan 8.370 nan 0.000 0.518 236 D N -0.860 119.561 120.400 0.035 0.000 2.758 236 D HA 0.087 4.728 4.640 0.001 0.000 0.279 236 D C 1.146 177.468 176.300 0.038 0.000 1.111 236 D CA -0.520 53.500 54.000 0.034 0.000 1.109 236 D CB 0.534 41.349 40.800 0.026 0.000 1.428 236 D HN -0.206 nan 8.370 nan 0.000 0.586 237 S N -0.964 114.757 115.700 0.034 0.000 2.370 237 S HA -0.119 4.351 4.470 0.001 0.000 0.226 237 S C 0.887 175.504 174.600 0.028 0.000 1.033 237 S CA 0.960 59.181 58.200 0.034 0.000 1.011 237 S CB -1.494 61.722 63.200 0.026 0.000 0.852 237 S HN 0.640 nan 8.310 nan 0.000 0.457 238 T N 3.486 118.052 114.554 0.020 0.000 2.750 238 T HA 0.422 4.772 4.350 0.001 0.000 0.277 238 T C 0.228 174.937 174.700 0.014 0.000 0.996 238 T CA 0.392 62.500 62.100 0.012 0.000 1.195 238 T CB 0.031 68.904 68.868 0.009 0.000 0.963 238 T HN 0.605 nan 8.240 nan 0.000 0.516 239 A N 2.845 125.669 122.820 0.007 0.000 2.293 239 A HA 0.713 5.034 4.320 0.001 0.000 0.302 239 A C 0.454 178.030 177.584 -0.013 0.000 1.119 239 A CA -0.585 51.455 52.037 0.004 0.000 0.823 239 A CB 0.529 19.527 19.000 -0.004 0.000 1.097 239 A HN 1.002 nan 8.150 nan 0.000 0.491 240 E N 2.543 122.734 120.200 -0.015 0.000 2.343 240 E HA 0.587 4.937 4.350 0.001 0.000 0.260 240 E C -2.994 173.578 176.600 -0.046 0.000 0.908 240 E CA -1.879 54.505 56.400 -0.027 0.000 0.814 240 E CB 0.532 30.224 29.700 -0.013 0.000 1.302 240 E HN 0.660 nan 8.360 nan 0.000 0.408 241 P HA 0.119 nan 4.420 nan 0.000 0.270 241 P C 0.148 177.395 177.300 -0.088 0.000 1.221 241 P CA -0.381 62.654 63.100 -0.107 0.000 0.788 241 P CB 0.897 32.524 31.700 -0.122 0.000 0.904 242 L N 0.637 121.791 121.223 -0.115 0.000 2.454 242 L HA 0.211 4.552 4.340 0.001 0.000 0.256 242 L C 0.685 177.508 176.870 -0.078 0.000 1.136 242 L CA -0.373 54.410 54.840 -0.096 0.000 0.804 242 L CB 0.545 42.517 42.059 -0.146 0.000 1.181 242 L HN 0.314 nan 8.230 nan 0.000 0.469 243 D N 1.101 121.477 120.400 -0.040 0.000 2.456 243 D HA 0.205 4.846 4.640 0.001 0.000 0.219 243 D C 0.841 177.153 176.300 0.020 0.000 1.126 243 D CA -0.029 53.962 54.000 -0.015 0.000 0.890 243 D CB 0.682 41.482 40.800 0.001 0.000 1.025 243 D HN 0.317 nan 8.370 nan 0.000 0.511 244 L N 2.651 123.870 121.223 -0.006 0.000 2.109 244 L HA -0.014 4.327 4.340 0.001 0.000 0.207 244 L C 2.451 179.374 176.870 0.087 0.000 1.086 244 L CA 0.879 55.744 54.840 0.041 0.000 0.760 244 L CB -0.377 41.661 42.059 -0.035 0.000 0.910 244 L HN 0.413 nan 8.230 nan 0.000 0.437 245 A N -0.444 122.396 122.820 0.033 0.000 1.873 245 A HA -0.300 4.021 4.320 0.001 0.000 0.218 245 A C 2.570 180.172 177.584 0.030 0.000 1.193 245 A CA 2.504 54.554 52.037 0.023 0.000 0.629 245 A CB -0.939 18.064 19.000 0.004 0.000 0.826 245 A HN 0.341 nan 8.150 nan 0.000 0.447 246 S N -2.345 113.375 115.700 0.032 0.000 2.383 246 S HA -0.156 4.315 4.470 0.001 0.000 0.227 246 S C 1.846 176.462 174.600 0.027 0.000 1.026 246 S CA 1.456 59.668 58.200 0.020 0.000 0.981 246 S CB -0.522 62.688 63.200 0.017 0.000 0.818 246 S HN 0.669 nan 8.310 nan 0.000 0.472 247 Y N 1.688 121.955 120.300 -0.055 0.000 2.145 247 Y HA -0.086 4.465 4.550 0.001 0.000 0.286 247 Y C 1.811 177.676 175.900 -0.059 0.000 1.145 247 Y CA 1.775 59.835 58.100 -0.067 0.000 1.148 247 Y CB -0.463 37.949 38.460 -0.080 0.000 0.981 247 Y HN 0.228 nan 8.280 nan 0.000 0.507 248 L N -0.936 120.269 121.223 -0.031 0.000 2.027 248 L HA -0.200 4.140 4.340 0.001 0.000 0.206 248 L C 2.407 179.189 176.870 -0.147 0.000 1.074 248 L CA 1.243 56.013 54.840 -0.117 0.000 0.745 248 L CB -0.742 41.348 42.059 0.052 0.000 0.898 248 L HN 0.111 nan 8.230 nan 0.000 0.433 249 V N 0.073 119.937 119.914 -0.084 0.000 2.407 249 V HA -0.299 3.822 4.120 0.001 0.000 0.248 249 V C 3.047 179.080 176.094 -0.103 0.000 1.055 249 V CA 2.355 64.611 62.300 -0.073 0.000 1.049 249 V CB -1.176 30.622 31.823 -0.042 0.000 0.662 249 V HN 0.572 nan 8.190 nan 0.000 0.455 250 R N -0.449 119.968 120.500 -0.137 0.000 2.275 250 R HA 0.069 4.410 4.340 0.001 0.000 0.199 250 R C 1.671 177.843 176.300 -0.215 0.000 0.989 250 R CA 1.451 57.464 56.100 -0.146 0.000 1.016 250 R CB -0.766 29.461 30.300 -0.123 0.000 0.918 250 R HN 0.664 nan 8.270 nan 0.000 0.473 251 N N -1.831 116.673 118.700 -0.327 0.000 2.594 251 N HA 0.088 4.828 4.740 0.001 0.000 0.237 251 N C 1.461 176.813 175.510 -0.262 0.000 1.057 251 N CA 1.115 53.934 53.050 -0.385 0.000 0.883 251 N CB 1.032 39.062 38.487 -0.762 0.000 1.538 251 N HN 0.111 nan 8.380 nan 0.000 0.451 252 V N 0.972 120.738 119.914 -0.248 0.000 2.581 252 V HA 0.263 4.384 4.120 0.001 0.000 0.240 252 V C 1.172 177.233 176.094 -0.055 0.000 1.054 252 V CA 0.513 62.751 62.300 -0.104 0.000 1.076 252 V CB -0.222 31.568 31.823 -0.055 0.000 0.748 252 V HN 0.058 nan 8.190 nan 0.000 0.474 253 L N 0.000 121.187 121.223 -0.061 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 253 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502