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 2qpq_1_A DATA FIRST_RESID 6 DATA SEQUENCE PNKPLDIIVT FPPGGGTDML ARLIGNYLTE SLGQTAVVEN RPGASGNVGA DATA SEQUENCE RLVADRAPDG YSLLMVNSSF AVNPGVFRNL PFDPKKDFAA VINVAYVPSV DATA SEQUENCE FVVPAGSKYK TLGELMAAAK QTNTQVTYGS cGNGTPQHLA GELLNVSAKT DATA SEQUENCE HMVHVPYKGc GPALNDVLGS QIGLAVVTAS SAIPFIKAGK LQALAVTSKE DATA SEQUENCE RSALLPEVPT VAEQGVAGYE LNQWHGLLVP GATPMAVRQK LYDGIAKVMQ DATA SEQUENCE RDDVQKKLAD LGYSTASDGP EVFQKMVETD IDRFSALTKQ IGLKVD 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.450 177.300 0.250 0.000 1.155 6 P CA 0.000 63.198 63.100 0.163 0.000 0.800 6 P CB 0.000 31.728 31.700 0.047 0.000 0.726 7 N N 1.119 120.028 118.700 0.349 0.000 2.159 7 N HA 0.103 4.843 4.740 0.000 0.000 0.217 7 N C 0.127 175.640 175.510 0.005 0.000 1.223 7 N CA -0.192 52.928 53.050 0.117 0.000 0.896 7 N CB 0.903 39.433 38.487 0.072 0.000 1.064 7 N HN 0.566 nan 8.380 nan 0.000 0.518 8 K N -1.268 119.119 120.400 -0.022 0.000 2.469 8 K HA 0.630 4.950 4.320 0.000 0.000 0.268 8 K C -3.242 173.391 176.600 0.055 0.000 1.027 8 K CA -1.956 54.286 56.287 -0.076 0.000 0.893 8 K CB 0.966 33.320 32.500 -0.244 0.000 1.460 8 K HN -0.305 nan 8.250 nan 0.000 0.449 9 P HA 0.004 nan 4.420 nan 0.000 0.267 9 P C -0.757 176.647 177.300 0.173 0.000 1.200 9 P CA -0.299 62.851 63.100 0.083 0.000 0.772 9 P CB 0.217 31.941 31.700 0.039 0.000 0.855 10 L N 2.703 124.026 121.223 0.167 0.000 2.418 10 L HA 0.317 4.657 4.340 0.000 0.000 0.265 10 L C 0.626 177.556 176.870 0.100 0.000 1.143 10 L CA 0.531 55.467 54.840 0.161 0.000 0.809 10 L CB -0.119 41.988 42.059 0.081 0.000 1.124 10 L HN 0.323 nan 8.230 nan 0.000 0.456 11 D N 1.805 122.261 120.400 0.095 0.000 2.462 11 D HA 0.398 5.038 4.640 0.000 0.000 0.245 11 D C -0.932 175.401 176.300 0.056 0.000 1.122 11 D CA -0.192 53.847 54.000 0.065 0.000 0.864 11 D CB 0.562 41.401 40.800 0.065 0.000 1.098 11 D HN 0.295 nan 8.370 nan 0.000 0.541 12 I N 4.625 125.222 120.570 0.045 0.000 2.330 12 I HA 0.287 4.458 4.170 0.000 0.000 0.289 12 I C -0.214 175.929 176.117 0.044 0.000 1.001 12 I CA -0.825 60.500 61.300 0.042 0.000 1.193 12 I CB 1.332 39.352 38.000 0.034 0.000 1.345 12 I HN 0.246 nan 8.210 nan 0.000 0.461 13 I N 7.725 128.324 120.570 0.048 0.000 2.312 13 I HA 0.261 4.431 4.170 0.000 0.000 0.290 13 I C 0.130 176.282 176.117 0.058 0.000 1.008 13 I CA -0.605 60.724 61.300 0.049 0.000 1.226 13 I CB 1.313 39.342 38.000 0.048 0.000 1.371 13 I HN 0.129 nan 8.210 nan 0.000 0.468 14 V N 6.176 126.129 119.914 0.064 0.000 2.465 14 V HA 0.209 4.329 4.120 0.000 0.000 0.279 14 V C 1.425 177.576 176.094 0.095 0.000 1.045 14 V CA -0.398 61.959 62.300 0.095 0.000 0.938 14 V CB 1.244 33.127 31.823 0.100 0.000 0.986 14 V HN 0.875 nan 8.190 nan 0.000 0.467 15 T N 0.215 114.858 114.554 0.148 0.000 3.113 15 T HA 0.246 4.596 4.350 0.000 0.000 0.256 15 T C 0.082 174.710 174.700 -0.119 0.000 1.131 15 T CA 0.497 62.639 62.100 0.070 0.000 1.074 15 T CB -0.228 68.760 68.868 0.201 0.000 0.944 15 T HN 0.261 nan 8.240 nan 0.000 0.516 16 F N 1.587 121.579 119.950 0.070 0.000 2.603 16 F HA 0.617 5.144 4.527 0.000 0.000 0.317 16 F C -2.514 173.323 175.800 0.061 0.000 1.066 16 F CA -2.560 55.482 58.000 0.070 0.000 0.941 16 F CB 1.922 40.971 39.000 0.082 0.000 1.291 16 F HN -0.232 nan 8.300 nan 0.000 0.472 17 P HA 0.302 nan 4.420 nan 0.000 0.278 17 P C -2.782 174.599 177.300 0.135 0.000 1.266 17 P CA -1.816 61.360 63.100 0.127 0.000 0.807 17 P CB 0.101 31.858 31.700 0.096 0.000 1.094 18 P HA 0.115 nan 4.420 nan 0.000 0.266 18 P C 0.941 178.293 177.300 0.087 0.000 1.193 18 P CA 1.367 64.515 63.100 0.080 0.000 0.770 18 P CB -0.193 31.541 31.700 0.057 0.000 0.836 19 G N 0.704 109.553 108.800 0.081 0.000 2.231 19 G HA2 -0.079 3.881 3.960 0.000 0.000 0.206 19 G HA3 -0.079 3.881 3.960 0.000 0.000 0.206 19 G C 0.445 175.401 174.900 0.093 0.000 0.996 19 G CA -0.219 44.930 45.100 0.081 0.000 0.645 19 G HN 0.902 nan 8.290 nan 0.000 0.498 20 G N -0.836 108.028 108.800 0.108 0.000 2.552 20 G HA2 0.626 4.586 3.960 0.000 0.000 0.324 20 G HA3 0.626 4.586 3.960 0.000 0.000 0.324 20 G C 1.151 176.113 174.900 0.103 0.000 1.217 20 G CA 0.262 45.429 45.100 0.111 0.000 0.989 20 G HN 1.077 nan 8.290 nan 0.000 0.490 21 G N -0.911 107.965 108.800 0.128 0.000 2.408 21 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 21 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 21 G C 1.628 176.520 174.900 -0.013 0.000 1.150 21 G CA 1.814 46.967 45.100 0.087 0.000 0.776 21 G HN 0.589 nan 8.290 nan 0.000 0.542 22 T N 0.534 115.156 114.554 0.114 0.000 2.708 22 T HA -0.129 4.222 4.350 0.000 0.000 0.266 22 T C 1.995 176.754 174.700 0.098 0.000 1.037 22 T CA 1.678 63.874 62.100 0.160 0.000 1.146 22 T CB -0.293 68.698 68.868 0.204 0.000 0.865 22 T HN 0.499 nan 8.240 nan 0.000 0.435 23 D N 0.412 120.876 120.400 0.107 0.000 2.144 23 D HA -0.094 4.546 4.640 0.000 0.000 0.200 23 D C 2.184 178.500 176.300 0.027 0.000 0.978 23 D CA 0.780 54.828 54.000 0.080 0.000 0.833 23 D CB -0.187 40.670 40.800 0.094 0.000 0.961 23 D HN 0.117 nan 8.370 nan 0.000 0.470 24 M N 0.279 119.880 119.600 0.002 0.000 2.086 24 M HA -0.134 4.346 4.480 0.000 0.000 0.261 24 M C 1.947 178.200 176.300 -0.078 0.000 1.067 24 M CA 1.398 56.675 55.300 -0.038 0.000 1.116 24 M CB -0.573 31.993 32.600 -0.056 0.000 1.348 24 M HN 0.210 nan 8.290 nan 0.000 0.407 25 L N 0.337 121.481 121.223 -0.131 0.000 2.046 25 L HA -0.157 4.183 4.340 0.000 0.000 0.208 25 L C 2.799 179.636 176.870 -0.055 0.000 1.077 25 L CA 1.253 56.008 54.840 -0.142 0.000 0.747 25 L CB -1.127 40.803 42.059 -0.214 0.000 0.896 25 L HN 0.374 nan 8.230 nan 0.000 0.432 26 A N 0.278 123.088 122.820 -0.016 0.000 1.883 26 A HA -0.236 4.085 4.320 0.000 0.000 0.217 26 A C 2.402 179.986 177.584 0.000 0.000 1.186 26 A CA 1.795 53.837 52.037 0.008 0.000 0.624 26 A CB -0.525 18.497 19.000 0.037 0.000 0.822 26 A HN 0.348 nan 8.150 nan 0.000 0.444 27 R N -1.356 119.141 120.500 -0.006 0.000 2.115 27 R HA -0.030 4.310 4.340 0.000 0.000 0.230 27 R C 2.103 178.384 176.300 -0.032 0.000 1.111 27 R CA 1.170 57.259 56.100 -0.017 0.000 0.976 27 R CB -0.467 29.824 30.300 -0.015 0.000 0.870 27 R HN 0.497 nan 8.270 nan 0.000 0.445 28 L N 1.189 122.401 121.223 -0.019 0.000 2.005 28 L HA -0.118 4.223 4.340 0.000 0.000 0.207 28 L C 1.979 178.903 176.870 0.091 0.000 1.072 28 L CA 1.639 56.494 54.840 0.024 0.000 0.744 28 L CB -0.303 41.776 42.059 0.034 0.000 0.895 28 L HN 0.070 nan 8.230 nan 0.000 0.433 29 I N -0.356 120.247 120.570 0.055 0.000 2.163 29 I HA -0.277 3.893 4.170 0.000 0.000 0.243 29 I C 2.490 178.634 176.117 0.045 0.000 1.085 29 I CA 1.568 62.904 61.300 0.060 0.000 1.347 29 I CB -1.167 36.837 38.000 0.006 0.000 1.044 29 I HN 0.442 nan 8.210 nan 0.000 0.408 30 G N 0.489 109.292 108.800 0.006 0.000 2.440 30 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 30 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 30 G C 1.457 176.333 174.900 -0.040 0.000 1.154 30 G CA 1.013 46.108 45.100 -0.009 0.000 0.767 30 G HN 0.456 nan 8.290 nan 0.000 0.552 31 N N -0.267 118.371 118.700 -0.104 0.000 2.036 31 N HA -0.179 4.561 4.740 0.000 0.000 0.195 31 N C 1.971 177.319 175.510 -0.269 0.000 1.037 31 N CA 1.522 54.428 53.050 -0.240 0.000 0.855 31 N CB -0.233 38.006 38.487 -0.413 0.000 1.033 31 N HN 0.397 nan 8.380 nan 0.000 0.423 32 Y N 0.258 120.542 120.300 -0.027 0.000 2.420 32 Y HA 0.038 4.588 4.550 0.000 0.000 0.292 32 Y C 2.019 177.901 175.900 -0.029 0.000 1.119 32 Y CA 0.080 58.162 58.100 -0.030 0.000 1.229 32 Y CB -0.227 38.210 38.460 -0.038 0.000 1.026 32 Y HN 0.084 nan 8.280 nan 0.000 0.554 33 L N -0.518 120.765 121.223 0.100 0.000 2.072 33 L HA -0.148 4.192 4.340 0.000 0.000 0.205 33 L C 2.249 179.136 176.870 0.029 0.000 1.079 33 L CA 1.871 56.739 54.840 0.047 0.000 0.752 33 L CB -1.119 40.955 42.059 0.025 0.000 0.906 33 L HN 0.131 nan 8.230 nan 0.000 0.436 34 T N -0.703 113.857 114.554 0.011 0.000 2.684 34 T HA -0.209 4.141 4.350 0.000 0.000 0.267 34 T C 1.671 176.375 174.700 0.008 0.000 1.036 34 T CA 1.671 63.772 62.100 0.002 0.000 1.148 34 T CB -0.136 68.720 68.868 -0.020 0.000 0.863 34 T HN 0.425 nan 8.240 nan 0.000 0.436 35 E N 0.816 121.023 120.200 0.010 0.000 2.013 35 E HA -0.063 4.287 4.350 0.000 0.000 0.202 35 E C 1.351 177.972 176.600 0.034 0.000 1.018 35 E CA 0.710 57.126 56.400 0.026 0.000 0.834 35 E CB -0.153 29.581 29.700 0.057 0.000 0.770 35 E HN 0.256 nan 8.360 nan 0.000 0.459 36 S N -0.555 115.173 115.700 0.046 0.000 2.606 36 S HA 0.039 4.509 4.470 0.000 0.000 0.257 36 S C 1.115 175.728 174.600 0.022 0.000 1.327 36 S CA 0.204 58.422 58.200 0.030 0.000 0.984 36 S CB 0.351 63.567 63.200 0.026 0.000 0.941 36 S HN 0.408 nan 8.310 nan 0.000 0.576 37 L N -0.795 120.438 121.223 0.017 0.000 4.708 37 L HA -0.337 4.003 4.340 0.000 0.000 0.447 37 L C 1.094 177.980 176.870 0.026 0.000 1.091 37 L CA 0.792 55.642 54.840 0.018 0.000 0.937 37 L CB -2.763 39.303 42.059 0.011 0.000 1.771 37 L HN 1.028 nan 8.230 nan 0.000 1.002 38 G N -1.658 107.157 108.800 0.024 0.000 2.143 38 G HA2 -0.227 3.734 3.960 0.000 0.000 0.248 38 G HA3 -0.227 3.734 3.960 0.000 0.000 0.248 38 G C 0.074 174.990 174.900 0.028 0.000 0.991 38 G CA 0.624 45.739 45.100 0.024 0.000 0.689 38 G HN 0.616 nan 8.290 nan 0.000 0.522 39 Q N -0.385 119.436 119.800 0.034 0.000 2.416 39 Q HA 0.459 4.799 4.340 0.000 0.000 0.281 39 Q C -0.326 175.694 176.000 0.033 0.000 1.067 39 Q CA -0.463 55.363 55.803 0.039 0.000 0.809 39 Q CB 1.595 30.373 28.738 0.066 0.000 1.418 39 Q HN 0.211 nan 8.270 nan 0.000 0.411 40 T N 1.400 115.970 114.554 0.026 0.000 2.853 40 T HA 0.269 4.619 4.350 0.000 0.000 0.298 40 T C 0.119 174.837 174.700 0.030 0.000 0.978 40 T CA -0.111 62.000 62.100 0.018 0.000 1.152 40 T CB 0.257 69.132 68.868 0.011 0.000 0.914 40 T HN 0.532 nan 8.240 nan 0.000 0.539 41 A N 4.589 127.422 122.820 0.022 0.000 2.666 41 A HA 0.459 4.780 4.320 0.000 0.000 0.312 41 A C 0.446 178.041 177.584 0.019 0.000 1.471 41 A CA -0.664 51.389 52.037 0.027 0.000 1.134 41 A CB -0.338 18.672 19.000 0.017 0.000 1.129 41 A HN 0.739 nan 8.150 nan 0.000 0.539 42 V N 3.501 123.430 119.914 0.026 0.000 2.529 42 V HA 0.081 4.201 4.120 0.000 0.000 0.292 42 V C 0.392 176.499 176.094 0.022 0.000 1.028 42 V CA 0.087 62.399 62.300 0.019 0.000 1.074 42 V CB 0.908 32.744 31.823 0.022 0.000 0.958 42 V HN 0.512 nan 8.190 nan 0.000 0.481 43 V N 6.303 126.227 119.914 0.016 0.000 2.398 43 V HA 0.494 4.614 4.120 0.000 0.000 0.286 43 V C 0.025 176.133 176.094 0.023 0.000 1.026 43 V CA -0.485 61.828 62.300 0.021 0.000 0.868 43 V CB 1.534 33.366 31.823 0.015 0.000 0.982 43 V HN 1.082 nan 8.190 nan 0.000 0.443 44 E N 3.931 124.148 120.200 0.030 0.000 2.314 44 E HA 0.488 4.838 4.350 0.000 0.000 0.272 44 E C -1.373 175.248 176.600 0.035 0.000 0.884 44 E CA -0.986 55.431 56.400 0.029 0.000 0.753 44 E CB 1.903 31.619 29.700 0.025 0.000 1.213 44 E HN 0.534 nan 8.360 nan 0.000 0.432 45 N N 2.512 121.232 118.700 0.034 0.000 2.434 45 N HA 0.236 4.977 4.740 0.000 0.000 0.272 45 N C -0.695 174.828 175.510 0.021 0.000 1.040 45 N CA -0.568 52.504 53.050 0.036 0.000 0.956 45 N CB 0.990 39.502 38.487 0.042 0.000 1.108 45 N HN 0.336 nan 8.380 nan 0.000 0.481 46 R N 2.480 122.988 120.500 0.014 0.000 2.629 46 R HA 0.234 4.574 4.340 0.000 0.000 0.277 46 R C -2.013 174.266 176.300 -0.035 0.000 1.637 46 R CA -1.245 54.855 56.100 -0.001 0.000 1.663 46 R CB 1.205 31.512 30.300 0.012 0.000 1.228 46 R HN 0.479 nan 8.270 nan 0.000 0.632 47 P HA 0.048 nan 4.420 nan 0.000 0.255 47 P C 0.750 177.950 177.300 -0.168 0.000 1.248 47 P CA 0.146 63.150 63.100 -0.160 0.000 0.807 47 P CB 0.437 32.054 31.700 -0.139 0.000 1.150 48 G N 1.130 109.879 108.800 -0.086 0.000 2.321 48 G HA2 0.215 4.175 3.960 0.000 0.000 0.237 48 G HA3 0.215 4.175 3.960 0.000 0.000 0.237 48 G C 0.594 175.450 174.900 -0.074 0.000 1.282 48 G CA 0.420 45.486 45.100 -0.057 0.000 0.886 48 G HN 0.379 nan 8.290 nan 0.000 0.528 49 A N 1.887 124.689 122.820 -0.029 0.000 2.667 49 A HA 0.037 4.357 4.320 0.000 0.000 0.298 49 A C 1.497 179.050 177.584 -0.052 0.000 1.483 49 A CA 1.259 53.306 52.037 0.017 0.000 0.738 49 A CB -1.788 17.181 19.000 -0.051 0.000 1.067 49 A HN 2.358 nan 8.150 nan 0.000 0.451 50 S N -2.970 112.703 115.700 -0.045 0.000 3.521 50 S HA 0.025 4.495 4.470 0.000 0.000 0.328 50 S C 2.424 176.867 174.600 -0.261 0.000 1.165 50 S CA 2.078 60.209 58.200 -0.115 0.000 0.941 50 S CB -1.656 61.687 63.200 0.239 0.000 0.951 50 S HN 2.881 nan 8.310 nan 0.000 0.539 51 G N 0.384 109.003 108.800 -0.301 0.000 2.195 51 G HA2 -0.299 3.661 3.960 0.000 0.000 0.224 51 G HA3 -0.299 3.661 3.960 0.000 0.000 0.224 51 G C 0.539 175.405 174.900 -0.056 0.000 0.990 51 G CA 0.345 45.334 45.100 -0.185 0.000 0.639 51 G HN 0.506 nan 8.290 nan 0.000 0.514 52 N N 0.408 119.050 118.700 -0.096 0.000 2.309 52 N HA -0.012 4.728 4.740 0.000 0.000 0.182 52 N C 2.318 177.893 175.510 0.109 0.000 1.018 52 N CA 1.520 54.588 53.050 0.030 0.000 0.876 52 N CB -0.234 38.108 38.487 -0.241 0.000 0.972 52 N HN 0.414 nan 8.380 nan 0.000 0.434 53 V N 0.636 120.561 119.914 0.017 0.000 2.270 53 V HA -0.119 4.001 4.120 0.000 0.000 0.245 53 V C 2.441 178.565 176.094 0.050 0.000 1.043 53 V CA 2.058 64.381 62.300 0.038 0.000 1.014 53 V CB -1.194 30.633 31.823 0.007 0.000 0.645 53 V HN 0.317 nan 8.190 nan 0.000 0.447 54 G N -0.482 108.332 108.800 0.023 0.000 2.418 54 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 54 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 54 G C 1.769 176.696 174.900 0.045 0.000 1.158 54 G CA 1.100 46.219 45.100 0.031 0.000 0.771 54 G HN 0.603 nan 8.290 nan 0.000 0.545 55 A N 0.598 123.427 122.820 0.015 0.000 1.877 55 A HA -0.025 4.295 4.320 0.000 0.000 0.216 55 A C 2.332 179.916 177.584 0.000 0.000 1.186 55 A CA 1.845 53.833 52.037 -0.082 0.000 0.620 55 A CB -0.487 18.253 19.000 -0.433 0.000 0.822 55 A HN 0.344 nan 8.150 nan 0.000 0.443 56 R N -0.867 119.681 120.500 0.081 0.000 2.096 56 R HA -0.134 4.206 4.340 0.000 0.000 0.235 56 R C 2.067 178.428 176.300 0.102 0.000 1.127 56 R CA 1.596 57.814 56.100 0.197 0.000 0.968 56 R CB -0.418 30.059 30.300 0.294 0.000 0.861 56 R HN 0.452 nan 8.270 nan 0.000 0.440 57 L N 0.583 121.855 121.223 0.083 0.000 1.970 57 L HA -0.170 4.171 4.340 0.000 0.000 0.212 57 L C 2.154 179.054 176.870 0.049 0.000 1.071 57 L CA 1.693 56.568 54.840 0.058 0.000 0.751 57 L CB -0.577 41.513 42.059 0.052 0.000 0.889 57 L HN -0.022 nan 8.230 nan 0.000 0.432 58 V N 0.168 120.128 119.914 0.078 0.000 2.343 58 V HA -0.283 3.837 4.120 0.000 0.000 0.247 58 V C 2.818 178.905 176.094 -0.012 0.000 1.051 58 V CA 1.517 63.864 62.300 0.078 0.000 1.036 58 V CB -1.500 30.416 31.823 0.154 0.000 0.654 58 V HN 0.628 nan 8.190 nan 0.000 0.451 59 A N -0.216 122.544 122.820 -0.100 0.000 1.997 59 A HA -0.288 4.032 4.320 0.000 0.000 0.221 59 A C 1.842 179.320 177.584 -0.176 0.000 1.172 59 A CA 2.288 54.097 52.037 -0.380 0.000 0.645 59 A CB -0.488 18.267 19.000 -0.408 0.000 0.813 59 A HN 0.561 nan 8.150 nan 0.000 0.454 60 D N -1.198 119.162 120.400 -0.068 0.000 2.349 60 D HA 0.074 4.715 4.640 0.000 0.000 0.214 60 D C 0.671 176.959 176.300 -0.021 0.000 1.063 60 D CA 0.066 54.046 54.000 -0.032 0.000 0.847 60 D CB 0.080 40.881 40.800 0.002 0.000 0.933 60 D HN 0.226 nan 8.370 nan 0.000 0.513 61 R N 0.761 121.249 120.500 -0.019 0.000 2.577 61 R HA 0.535 4.876 4.340 0.000 0.000 0.269 61 R C 0.256 176.554 176.300 -0.003 0.000 1.084 61 R CA -0.511 55.590 56.100 0.001 0.000 1.163 61 R CB 0.416 30.729 30.300 0.022 0.000 1.100 61 R HN -0.074 nan 8.270 nan 0.000 0.547 62 A N 3.253 126.083 122.820 0.017 0.000 2.531 62 A HA 0.139 4.459 4.320 0.000 0.000 0.236 62 A C -1.672 175.927 177.584 0.025 0.000 1.062 62 A CA -0.744 51.306 52.037 0.022 0.000 0.760 62 A CB -0.278 18.748 19.000 0.043 0.000 0.995 62 A HN 0.429 nan 8.150 nan 0.000 0.501 63 P HA 0.137 nan 4.420 nan 0.000 0.212 63 P C -0.826 176.483 177.300 0.016 0.000 1.816 63 P CA 0.054 63.154 63.100 0.001 0.000 0.944 63 P CB -0.025 31.666 31.700 -0.016 0.000 1.896 64 D N -1.436 118.993 120.400 0.048 0.000 2.469 64 D HA 0.158 4.798 4.640 0.000 0.000 0.213 64 D C 1.421 177.692 176.300 -0.048 0.000 1.135 64 D CA -0.068 53.975 54.000 0.072 0.000 0.834 64 D CB -0.332 40.594 40.800 0.209 0.000 1.009 64 D HN 0.250 nan 8.370 nan 0.000 0.507 65 G N 0.093 108.846 108.800 -0.078 0.000 2.175 65 G HA2 -0.364 3.596 3.960 0.000 0.000 0.244 65 G HA3 -0.364 3.596 3.960 0.000 0.000 0.244 65 G C 0.500 175.225 174.900 -0.292 0.000 0.982 65 G CA 0.314 45.290 45.100 -0.206 0.000 0.641 65 G HN 0.356 nan 8.290 nan 0.000 0.527 66 Y N 1.439 121.744 120.300 0.008 0.000 2.482 66 Y HA 0.485 5.035 4.550 0.000 0.000 0.270 66 Y C 1.392 177.298 175.900 0.010 0.000 1.152 66 Y CA 0.841 58.946 58.100 0.008 0.000 1.292 66 Y CB 0.850 39.313 38.460 0.005 0.000 1.070 66 Y HN 0.224 nan 8.280 nan 0.000 0.528 67 S N 0.946 116.715 115.700 0.115 0.000 2.605 67 S HA 0.650 5.120 4.470 0.000 0.000 0.308 67 S C -1.018 173.614 174.600 0.052 0.000 1.113 67 S CA -0.536 57.713 58.200 0.082 0.000 1.049 67 S CB 1.335 64.579 63.200 0.074 0.000 1.001 67 S HN -0.024 nan 8.310 nan 0.000 0.480 68 L N 2.505 123.758 121.223 0.050 0.000 2.333 68 L HA 0.697 5.037 4.340 0.000 0.000 0.263 68 L C -1.072 175.827 176.870 0.048 0.000 1.014 68 L CA -0.706 54.159 54.840 0.042 0.000 0.820 68 L CB 1.535 43.611 42.059 0.028 0.000 1.352 68 L HN 0.524 nan 8.230 nan 0.000 0.421 69 L N 2.095 123.341 121.223 0.039 0.000 2.319 69 L HA 0.642 4.982 4.340 0.000 0.000 0.281 69 L C -0.611 176.270 176.870 0.019 0.000 1.005 69 L CA -0.433 54.421 54.840 0.023 0.000 0.828 69 L CB 1.402 43.449 42.059 -0.020 0.000 1.227 69 L HN 0.667 nan 8.230 nan 0.000 0.415 70 M N 6.733 126.367 119.600 0.057 0.000 2.105 70 M HA 0.545 5.025 4.480 0.000 0.000 0.350 70 M C -0.910 175.472 176.300 0.138 0.000 1.308 70 M CA -0.194 55.162 55.300 0.093 0.000 1.108 70 M CB 0.648 33.307 32.600 0.099 0.000 1.622 70 M HN 0.418 nan 8.290 nan 0.000 0.468 71 V N 4.031 124.045 119.914 0.167 0.000 2.960 71 V HA 0.770 4.890 4.120 0.000 0.000 0.315 71 V C -0.682 175.575 176.094 0.271 0.000 1.087 71 V CA -0.844 61.596 62.300 0.232 0.000 0.982 71 V CB 1.887 33.787 31.823 0.128 0.000 1.039 71 V HN 0.969 nan 8.190 nan 0.000 0.437 72 N N 0.454 119.242 118.700 0.146 0.000 2.966 72 N HA 0.291 5.031 4.740 0.000 0.000 0.314 72 N C 0.622 175.797 175.510 -0.558 0.000 1.397 72 N CA -0.201 52.728 53.050 -0.202 0.000 0.776 72 N CB 1.756 39.971 38.487 -0.454 0.000 1.576 72 N HN 0.511 nan 8.380 nan 0.000 0.592 73 S N 0.249 115.231 115.700 -1.196 0.000 2.407 73 S HA -0.169 4.301 4.470 0.000 0.000 0.235 73 S C 1.778 176.114 174.600 -0.440 0.000 1.036 73 S CA 1.521 58.923 58.200 -1.329 0.000 1.013 73 S CB -0.491 62.137 63.200 -0.954 0.000 0.820 73 S HN 0.586 nan 8.310 nan 0.000 0.476 74 S N 0.984 116.523 115.700 -0.269 0.000 2.389 74 S HA -0.206 4.265 4.470 0.000 0.000 0.231 74 S C 1.426 176.120 174.600 0.156 0.000 1.052 74 S CA 1.553 59.750 58.200 -0.005 0.000 1.053 74 S CB -0.563 62.760 63.200 0.206 0.000 0.886 74 S HN 0.649 nan 8.310 nan 0.000 0.456 75 F N 2.192 122.191 119.950 0.080 0.000 2.120 75 F HA -0.220 4.307 4.527 0.000 0.000 0.300 75 F C 2.227 178.158 175.800 0.218 0.000 1.095 75 F CA 1.311 59.403 58.000 0.154 0.000 1.249 75 F CB -0.459 38.650 39.000 0.181 0.000 0.995 75 F HN 0.201 nan 8.300 nan 0.000 0.480 76 A N -0.799 122.303 122.820 0.469 0.000 2.067 76 A HA 0.028 4.348 4.320 0.000 0.000 0.217 76 A C 2.116 179.953 177.584 0.422 0.000 1.156 76 A CA 1.255 53.587 52.037 0.491 0.000 0.683 76 A CB -0.986 18.451 19.000 0.728 0.000 0.808 76 A HN 0.273 nan 8.150 nan 0.000 0.455 77 V N 0.579 120.638 119.914 0.242 0.000 2.591 77 V HA -0.220 3.900 4.120 0.000 0.000 0.249 77 V C 2.032 178.191 176.094 0.108 0.000 1.053 77 V CA 1.877 64.224 62.300 0.078 0.000 1.068 77 V CB -1.070 30.642 31.823 -0.185 0.000 0.689 77 V HN 0.626 nan 8.190 nan 0.000 0.462 78 N N 0.540 119.310 118.700 0.117 0.000 2.104 78 N HA -0.155 4.585 4.740 0.000 0.000 0.190 78 N C -0.852 174.768 175.510 0.183 0.000 1.024 78 N CA 1.469 54.647 53.050 0.213 0.000 0.853 78 N CB -0.822 37.697 38.487 0.052 0.000 1.008 78 N HN 0.436 nan 8.380 nan 0.000 0.424 79 P HA -0.091 nan 4.420 nan 0.000 0.218 79 P C 1.261 178.600 177.300 0.066 0.000 1.148 79 P CA 1.164 64.281 63.100 0.028 0.000 0.822 79 P CB -0.199 31.506 31.700 0.010 0.000 0.784 80 G N -0.599 108.250 108.800 0.081 0.000 2.511 80 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 80 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 80 G C 1.249 176.163 174.900 0.024 0.000 1.133 80 G CA 0.790 45.923 45.100 0.055 0.000 0.792 80 G HN 0.367 nan 8.290 nan 0.000 0.539 81 V N -4.070 115.863 119.914 0.031 0.000 3.605 81 V HA 0.536 4.656 4.120 0.000 0.000 0.284 81 V C 0.141 176.080 176.094 -0.258 0.000 1.386 81 V CA -0.660 61.580 62.300 -0.100 0.000 1.053 81 V CB -0.516 31.217 31.823 -0.150 0.000 0.857 81 V HN -0.026 nan 8.190 nan 0.000 0.436 82 F N 1.228 121.150 119.950 -0.047 0.000 2.420 82 F HA 0.637 5.164 4.527 0.000 0.000 0.342 82 F C 1.642 177.404 175.800 -0.064 0.000 1.113 82 F CA -0.755 57.210 58.000 -0.059 0.000 1.059 82 F CB 1.732 40.678 39.000 -0.089 0.000 1.128 82 F HN -0.196 nan 8.300 nan 0.000 0.475 83 R N 1.342 121.887 120.500 0.075 0.000 2.075 83 R HA -0.084 4.256 4.340 0.000 0.000 0.232 83 R C -0.242 176.074 176.300 0.027 0.000 1.126 83 R CA 1.298 57.415 56.100 0.029 0.000 0.963 83 R CB -0.211 30.094 30.300 0.008 0.000 0.858 83 R HN 0.605 nan 8.270 nan 0.000 0.435 84 N N 0.285 119.008 118.700 0.039 0.000 2.752 84 N HA 0.139 4.879 4.740 0.000 0.000 0.260 84 N C -1.689 173.771 175.510 -0.083 0.000 1.562 84 N CA -0.306 52.734 53.050 -0.017 0.000 0.788 84 N CB 1.172 39.653 38.487 -0.010 0.000 1.192 84 N HN -0.088 nan 8.380 nan 0.000 0.503 85 L N 2.416 123.544 121.223 -0.159 0.000 2.540 85 L HA 0.176 4.516 4.340 0.000 0.000 0.276 85 L C -1.242 175.350 176.870 -0.465 0.000 1.212 85 L CA -1.031 53.549 54.840 -0.432 0.000 0.893 85 L CB 0.343 42.078 42.059 -0.541 0.000 1.138 85 L HN 0.383 nan 8.230 nan 0.000 0.491 86 P HA 0.091 nan 4.420 nan 0.000 0.255 86 P C -1.064 176.196 177.300 -0.067 0.000 1.427 86 P CA 0.239 63.210 63.100 -0.215 0.000 0.863 86 P CB -0.401 31.261 31.700 -0.064 0.000 1.444 87 F N -3.203 116.771 119.950 0.040 0.000 2.741 87 F HA 0.559 5.086 4.527 0.000 0.000 0.313 87 F C -1.245 174.603 175.800 0.080 0.000 1.153 87 F CA -1.849 56.191 58.000 0.068 0.000 0.931 87 F CB 0.265 39.357 39.000 0.153 0.000 1.335 87 F HN -0.392 nan 8.300 nan 0.000 0.460 88 D N 2.794 123.418 120.400 0.374 0.000 2.359 88 D HA 0.347 4.988 4.640 0.000 0.000 0.230 88 D C -1.794 174.799 176.300 0.488 0.000 1.118 88 D CA -2.504 51.664 54.000 0.280 0.000 0.844 88 D CB 1.786 42.679 40.800 0.154 0.000 1.059 88 D HN 0.319 nan 8.370 nan 0.000 0.493 89 P HA -0.064 nan 4.420 nan 0.000 0.229 89 P C 0.727 178.333 177.300 0.509 0.000 1.160 89 P CA 0.717 64.148 63.100 0.551 0.000 0.777 89 P CB 0.784 32.573 31.700 0.149 0.000 0.814 90 K N 0.160 120.752 120.400 0.321 0.000 2.121 90 K HA -0.012 4.308 4.320 0.000 0.000 0.203 90 K C 2.233 178.950 176.600 0.194 0.000 1.041 90 K CA 0.882 57.308 56.287 0.233 0.000 0.969 90 K CB -0.128 32.454 32.500 0.137 0.000 0.799 90 K HN -0.097 nan 8.250 nan 0.000 0.456 91 K N 1.491 121.980 120.400 0.148 0.000 2.167 91 K HA -0.074 4.247 4.320 0.000 0.000 0.203 91 K C 0.952 177.561 176.600 0.015 0.000 1.052 91 K CA 1.357 57.686 56.287 0.070 0.000 0.956 91 K CB 0.155 32.682 32.500 0.046 0.000 0.735 91 K HN -0.008 nan 8.250 nan 0.000 0.451 92 D N -0.655 119.743 120.400 -0.003 0.000 2.340 92 D HA 0.073 4.714 4.640 0.000 0.000 0.220 92 D C -0.605 175.241 176.300 -0.757 0.000 1.039 92 D CA 0.489 54.285 54.000 -0.341 0.000 0.866 92 D CB 0.169 40.724 40.800 -0.409 0.000 0.913 92 D HN 0.063 nan 8.370 nan 0.000 0.523 93 F N -0.097 119.866 119.950 0.022 0.000 2.588 93 F HA 0.629 5.156 4.527 0.000 0.000 0.310 93 F C -0.286 175.471 175.800 -0.073 0.000 1.082 93 F CA -1.410 56.565 58.000 -0.041 0.000 0.929 93 F CB 1.744 40.713 39.000 -0.051 0.000 1.254 93 F HN -0.315 nan 8.300 nan 0.000 0.455 94 A N 1.255 124.113 122.820 0.064 0.000 2.393 94 A HA 0.876 5.196 4.320 0.000 0.000 0.306 94 A C -0.986 176.555 177.584 -0.073 0.000 1.050 94 A CA -0.697 51.327 52.037 -0.022 0.000 0.724 94 A CB 1.060 20.047 19.000 -0.022 0.000 1.248 94 A HN 1.065 nan 8.150 nan 0.000 0.424 95 A N 1.426 124.155 122.820 -0.151 0.000 2.371 95 A HA 0.561 4.881 4.320 0.000 0.000 0.257 95 A C 0.650 178.243 177.584 0.016 0.000 1.089 95 A CA -0.025 51.899 52.037 -0.188 0.000 0.794 95 A CB 0.374 19.124 19.000 -0.416 0.000 1.029 95 A HN 1.235 nan 8.150 nan 0.000 0.488 96 V N 2.017 122.018 119.914 0.144 0.000 2.840 96 V HA 0.351 4.471 4.120 0.000 0.000 0.234 96 V C 0.568 176.840 176.094 0.296 0.000 1.159 96 V CA 1.014 63.420 62.300 0.176 0.000 1.194 96 V CB -0.059 31.837 31.823 0.122 0.000 0.971 96 V HN 0.781 nan 8.190 nan 0.000 0.494 97 I N 0.418 121.169 120.570 0.301 0.000 2.743 97 I HA 0.402 4.572 4.170 0.000 0.000 0.292 97 I C -1.849 174.062 176.117 -0.343 0.000 1.343 97 I CA -0.529 60.850 61.300 0.133 0.000 1.038 97 I CB 2.194 40.240 38.000 0.077 0.000 1.311 97 I HN 0.236 nan 8.210 nan 0.000 0.426 98 N N 5.476 123.713 118.700 -0.772 0.000 2.422 98 N HA 0.366 5.106 4.740 0.000 0.000 0.266 98 N C 0.347 175.585 175.510 -0.453 0.000 1.007 98 N CA -0.430 51.989 53.050 -1.052 0.000 0.941 98 N CB 1.775 39.438 38.487 -1.372 0.000 1.115 98 N HN 0.468 nan 8.380 nan 0.000 0.492 99 V N 1.036 120.764 119.914 -0.310 0.000 3.565 99 V HA 0.685 4.805 4.120 0.000 0.000 0.260 99 V C 0.479 176.500 176.094 -0.123 0.000 1.231 99 V CA 0.589 62.782 62.300 -0.178 0.000 1.100 99 V CB -0.880 30.855 31.823 -0.146 0.000 0.807 99 V HN 0.669 nan 8.190 nan 0.000 0.454 100 A N -1.054 121.697 122.820 -0.114 0.000 2.582 100 A HA 0.758 5.078 4.320 0.000 0.000 0.297 100 A C -1.743 175.918 177.584 0.129 0.000 1.059 100 A CA -0.540 51.515 52.037 0.030 0.000 0.705 100 A CB 0.814 19.798 19.000 -0.026 0.000 1.279 100 A HN 0.240 nan 8.150 nan 0.000 0.404 101 Y N -0.127 120.359 120.300 0.309 0.000 2.457 101 Y HA 0.687 5.237 4.550 0.000 0.000 0.333 101 Y C 0.239 176.332 175.900 0.321 0.000 1.119 101 Y CA -0.590 57.713 58.100 0.338 0.000 1.143 101 Y CB 2.252 40.840 38.460 0.214 0.000 1.230 101 Y HN 0.647 nan 8.280 nan 0.000 0.469 102 V N 5.057 125.247 119.914 0.460 0.000 2.668 102 V HA 0.512 4.632 4.120 0.000 0.000 0.304 102 V C -2.532 173.644 176.094 0.137 0.000 1.071 102 V CA -2.532 59.865 62.300 0.162 0.000 0.894 102 V CB 2.244 33.996 31.823 -0.118 0.000 1.008 102 V HN 0.572 nan 8.190 nan 0.000 0.425 103 P HA 0.275 nan 4.420 nan 0.000 0.274 103 P C -0.348 176.981 177.300 0.047 0.000 1.237 103 P CA 0.010 63.157 63.100 0.078 0.000 0.793 103 P CB 0.944 32.683 31.700 0.066 0.000 0.977 104 S N -0.162 115.577 115.700 0.065 0.000 2.632 104 S HA 0.399 4.870 4.470 0.000 0.000 0.267 104 S C -0.087 174.556 174.600 0.072 0.000 1.276 104 S CA -0.564 57.657 58.200 0.036 0.000 0.998 104 S CB 0.912 64.115 63.200 0.004 0.000 0.953 104 S HN 0.447 nan 8.310 nan 0.000 0.547 105 V N 2.251 122.184 119.914 0.031 0.000 2.760 105 V HA 0.529 4.649 4.120 0.000 0.000 0.309 105 V C -1.792 174.332 176.094 0.050 0.000 1.077 105 V CA -0.849 61.508 62.300 0.095 0.000 0.910 105 V CB 1.259 33.121 31.823 0.064 0.000 1.008 105 V HN 0.745 nan 8.190 nan 0.000 0.424 106 F N 6.637 126.571 119.950 -0.027 0.000 2.438 106 F HA 0.512 5.039 4.527 0.000 0.000 0.360 106 F C 0.464 176.255 175.800 -0.014 0.000 1.118 106 F CA -0.155 57.825 58.000 -0.035 0.000 1.164 106 F CB 1.252 40.201 39.000 -0.085 0.000 1.131 106 F HN 0.451 nan 8.300 nan 0.000 0.527 107 V N 2.882 122.856 119.914 0.100 0.000 2.715 107 V HA 0.942 5.062 4.120 0.000 0.000 0.310 107 V C -0.618 175.525 176.094 0.081 0.000 1.054 107 V CA -1.068 61.278 62.300 0.078 0.000 0.928 107 V CB 1.500 33.344 31.823 0.036 0.000 1.007 107 V HN 0.547 nan 8.190 nan 0.000 0.437 108 V N 0.235 120.202 119.914 0.089 0.000 3.040 108 V HA 0.819 4.939 4.120 0.000 0.000 0.312 108 V C -2.887 173.245 176.094 0.062 0.000 1.115 108 V CA -2.774 59.589 62.300 0.104 0.000 0.998 108 V CB 1.716 33.648 31.823 0.180 0.000 1.042 108 V HN 0.769 nan 8.190 nan 0.000 0.433 109 P HA 0.244 nan 4.420 nan 0.000 0.267 109 P C 0.001 177.318 177.300 0.028 0.000 1.200 109 P CA 0.446 63.558 63.100 0.021 0.000 0.772 109 P CB 0.275 31.982 31.700 0.011 0.000 0.855 110 A N 2.758 125.593 122.820 0.025 0.000 2.584 110 A HA 0.335 4.655 4.320 0.000 0.000 0.239 110 A C 1.564 179.156 177.584 0.013 0.000 1.043 110 A CA 0.894 52.946 52.037 0.024 0.000 0.756 110 A CB -1.610 17.405 19.000 0.025 0.000 0.963 110 A HN 0.924 nan 8.150 nan 0.000 0.511 111 G N 1.491 110.298 108.800 0.011 0.000 2.148 111 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 111 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 111 G C 0.615 175.506 174.900 -0.015 0.000 0.981 111 G CA 0.866 45.965 45.100 -0.001 0.000 0.670 111 G HN 1.988 nan 8.290 nan 0.000 0.528 112 S N 0.155 115.851 115.700 -0.006 0.000 2.568 112 S HA 0.309 4.779 4.470 0.000 0.000 0.282 112 S C 2.001 176.552 174.600 -0.082 0.000 1.338 112 S CA 0.813 58.991 58.200 -0.036 0.000 1.045 112 S CB 0.510 63.730 63.200 0.033 0.000 0.873 112 S HN 0.780 nan 8.310 nan 0.000 0.516 113 K N 2.509 122.785 120.400 -0.207 0.000 2.360 113 K HA -0.098 4.222 4.320 0.000 0.000 0.201 113 K C -0.475 176.009 176.600 -0.194 0.000 1.046 113 K CA 1.072 57.215 56.287 -0.240 0.000 0.945 113 K CB -0.337 31.955 32.500 -0.346 0.000 0.750 113 K HN 0.597 nan 8.250 nan 0.000 0.464 114 Y N 1.703 122.012 120.300 0.014 0.000 2.477 114 Y HA 0.209 4.760 4.550 0.000 0.000 0.349 114 Y C 0.716 176.620 175.900 0.007 0.000 0.977 114 Y CA -0.857 57.249 58.100 0.011 0.000 1.214 114 Y CB 1.449 39.921 38.460 0.020 0.000 1.124 114 Y HN -0.113 nan 8.280 nan 0.000 0.521 115 K N 0.624 121.110 120.400 0.144 0.000 2.284 115 K HA 0.097 4.418 4.320 0.000 0.000 0.198 115 K C 0.486 177.120 176.600 0.056 0.000 1.048 115 K CA 0.616 56.949 56.287 0.076 0.000 0.987 115 K CB 0.377 32.904 32.500 0.044 0.000 0.800 115 K HN 0.722 nan 8.250 nan 0.000 0.486 116 T N -3.299 111.286 114.554 0.052 0.000 2.883 116 T HA 0.281 4.631 4.350 0.000 0.000 0.296 116 T C 0.658 175.333 174.700 -0.042 0.000 1.117 116 T CA -0.841 61.258 62.100 -0.002 0.000 1.006 116 T CB 1.009 69.868 68.868 -0.016 0.000 1.191 116 T HN -0.115 nan 8.240 nan 0.000 0.508 117 L N 1.747 122.903 121.223 -0.112 0.000 2.127 117 L HA 0.188 4.528 4.340 0.000 0.000 0.211 117 L C 2.507 179.268 176.870 -0.182 0.000 1.089 117 L CA 2.597 57.312 54.840 -0.209 0.000 0.757 117 L CB -1.020 40.849 42.059 -0.316 0.000 0.899 117 L HN 1.009 nan 8.230 nan 0.000 0.434 118 G N -1.414 107.314 108.800 -0.119 0.000 2.422 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 118 G C 1.452 176.320 174.900 -0.054 0.000 1.146 118 G CA 0.755 45.801 45.100 -0.089 0.000 0.769 118 G HN 0.496 nan 8.290 nan 0.000 0.547 119 E N -0.401 119.791 120.200 -0.013 0.000 2.110 119 E HA -0.098 4.252 4.350 0.000 0.000 0.193 119 E C 2.365 178.991 176.600 0.043 0.000 0.988 119 E CA 0.757 57.194 56.400 0.063 0.000 0.804 119 E CB -0.148 29.638 29.700 0.145 0.000 0.745 119 E HN 0.370 nan 8.360 nan 0.000 0.458 120 L N 0.545 121.685 121.223 -0.138 0.000 2.017 120 L HA -0.173 4.167 4.340 0.000 0.000 0.208 120 L C 2.161 178.888 176.870 -0.238 0.000 1.073 120 L CA 1.747 56.315 54.840 -0.454 0.000 0.745 120 L CB -0.249 41.488 42.059 -0.536 0.000 0.894 120 L HN 0.127 nan 8.230 nan 0.000 0.432 121 M N -0.826 118.667 119.600 -0.178 0.000 2.117 121 M HA -0.188 4.292 4.480 0.000 0.000 0.262 121 M C 2.328 178.596 176.300 -0.055 0.000 1.065 121 M CA 1.746 56.970 55.300 -0.126 0.000 1.114 121 M CB -0.664 31.850 32.600 -0.143 0.000 1.361 121 M HN 0.476 nan 8.290 nan 0.000 0.408 122 A N 0.672 123.474 122.820 -0.030 0.000 1.892 122 A HA -0.152 4.168 4.320 0.000 0.000 0.218 122 A C 2.390 180.000 177.584 0.043 0.000 1.188 122 A CA 2.212 54.257 52.037 0.012 0.000 0.631 122 A CB -1.094 17.921 19.000 0.024 0.000 0.822 122 A HN 0.519 nan 8.150 nan 0.000 0.447 123 A N -0.766 122.094 122.820 0.067 0.000 1.978 123 A HA 0.204 4.524 4.320 0.000 0.000 0.220 123 A C 2.169 179.810 177.584 0.094 0.000 1.170 123 A CA 2.008 54.119 52.037 0.123 0.000 0.636 123 A CB -0.632 18.529 19.000 0.269 0.000 0.810 123 A HN 1.217 nan 8.150 nan 0.000 0.448 124 A N -1.791 121.060 122.820 0.052 0.000 2.387 124 A HA 0.279 4.599 4.320 0.000 0.000 0.234 124 A C 1.724 179.377 177.584 0.114 0.000 1.253 124 A CA 0.285 52.369 52.037 0.078 0.000 0.894 124 A CB -0.093 18.930 19.000 0.039 0.000 0.963 124 A HN 0.195 nan 8.150 nan 0.000 0.508 125 K N 0.770 121.225 120.400 0.091 0.000 2.032 125 K HA -0.099 4.221 4.320 0.000 0.000 0.209 125 K C 0.806 177.559 176.600 0.254 0.000 1.048 125 K CA 1.162 57.519 56.287 0.116 0.000 0.927 125 K CB -0.269 32.270 32.500 0.066 0.000 0.712 125 K HN 0.703 nan 8.250 nan 0.000 0.441 126 Q N -0.199 119.706 119.800 0.174 0.000 2.312 126 Q HA 0.055 4.395 4.340 0.000 0.000 0.236 126 Q C 1.314 177.298 176.000 -0.026 0.000 0.965 126 Q CA -0.038 55.818 55.803 0.087 0.000 0.894 126 Q CB 0.914 29.671 28.738 0.032 0.000 1.225 126 Q HN 0.285 nan 8.270 nan 0.000 0.478 127 T N -0.896 113.460 114.554 -0.331 0.000 2.558 127 T HA -0.070 4.280 4.350 0.000 0.000 0.247 127 T C 0.725 175.274 174.700 -0.250 0.000 1.146 127 T CA 0.286 61.986 62.100 -0.667 0.000 1.289 127 T CB -0.413 68.189 68.868 -0.443 0.000 0.905 127 T HN 0.493 nan 8.240 nan 0.000 0.397 128 N N 2.890 121.505 118.700 -0.141 0.000 2.305 128 N HA 0.296 5.036 4.740 0.000 0.000 0.232 128 N C 0.170 175.662 175.510 -0.029 0.000 1.274 128 N CA 1.440 54.459 53.050 -0.051 0.000 0.870 128 N CB 0.097 38.562 38.487 -0.037 0.000 1.105 128 N HN 1.022 nan 8.380 nan 0.000 0.436 129 T N -2.351 112.210 114.554 0.012 0.000 3.048 129 T HA -0.056 4.295 4.350 0.000 0.000 0.314 129 T C -0.920 173.821 174.700 0.067 0.000 1.690 129 T CA -0.745 61.383 62.100 0.047 0.000 0.988 129 T CB -0.403 68.507 68.868 0.070 0.000 2.074 129 T HN 0.476 nan 8.240 nan 0.000 0.541 130 Q N 0.419 120.266 119.800 0.079 0.000 2.129 130 Q HA 0.507 4.847 4.340 0.000 0.000 0.274 130 Q C -0.139 175.926 176.000 0.108 0.000 0.854 130 Q CA -0.360 55.490 55.803 0.078 0.000 1.123 130 Q CB 1.221 29.994 28.738 0.057 0.000 1.226 130 Q HN 0.734 nan 8.270 nan 0.000 0.454 131 V N 2.140 122.136 119.914 0.135 0.000 2.387 131 V HA 0.259 4.379 4.120 0.000 0.000 0.260 131 V C 0.509 176.710 176.094 0.178 0.000 1.054 131 V CA -0.212 62.188 62.300 0.165 0.000 0.967 131 V CB 0.147 32.057 31.823 0.146 0.000 1.036 131 V HN 0.383 nan 8.190 nan 0.000 0.481 132 T N 2.798 117.451 114.554 0.165 0.000 2.929 132 T HA 0.742 5.092 4.350 0.000 0.000 0.284 132 T C -0.723 174.112 174.700 0.224 0.000 1.014 132 T CA -0.642 61.541 62.100 0.139 0.000 1.051 132 T CB 1.505 70.405 68.868 0.054 0.000 1.028 132 T HN 0.636 nan 8.240 nan 0.000 0.485 133 Y N -0.751 119.602 120.300 0.089 0.000 2.406 133 Y HA 0.752 5.302 4.550 0.000 0.000 0.340 133 Y C 0.082 176.047 175.900 0.110 0.000 0.975 133 Y CA -1.567 56.585 58.100 0.086 0.000 1.056 133 Y CB 0.917 39.422 38.460 0.075 0.000 1.210 133 Y HN 0.985 nan 8.280 nan 0.000 0.448 134 G N 1.623 110.511 108.800 0.147 0.000 2.569 134 G HA2 0.452 4.412 3.960 0.000 0.000 0.249 134 G HA3 0.452 4.412 3.960 0.000 0.000 0.249 134 G C -0.580 174.436 174.900 0.194 0.000 1.216 134 G CA 0.004 45.212 45.100 0.180 0.000 0.845 134 G HN 1.114 nan 8.290 nan 0.000 0.568 135 S N -1.494 114.354 115.700 0.247 0.000 2.732 135 S HA 0.248 4.718 4.470 0.000 0.000 0.293 135 S C 0.650 175.372 174.600 0.204 0.000 1.159 135 S CA -0.475 57.867 58.200 0.236 0.000 0.847 135 S CB 1.245 64.652 63.200 0.345 0.000 1.169 135 S HN 0.585 nan 8.310 nan 0.000 0.501 136 c N 1.065 119.747 118.600 0.137 0.000 2.539 136 c HA 0.618 5.188 4.570 0.000 0.000 0.271 136 c C 1.383 175.566 174.090 0.155 0.000 1.412 136 c CA 0.451 56.851 56.329 0.118 0.000 1.729 136 c CB -1.692 40.854 42.510 0.060 0.000 1.739 136 c HN 1.228 nan 8.230 nan 0.000 0.570 137 G N 0.402 109.311 108.800 0.182 0.000 2.329 137 G HA2 0.133 4.093 3.960 0.000 0.000 0.308 137 G HA3 0.133 4.093 3.960 0.000 0.000 0.308 137 G C -1.274 173.750 174.900 0.205 0.000 1.587 137 G CA -0.859 44.342 45.100 0.168 0.000 0.978 137 G HN 0.039 nan 8.290 nan 0.000 0.685 138 N N 0.141 118.944 118.700 0.173 0.000 2.411 138 N HA 0.451 5.191 4.740 0.000 0.000 0.265 138 N C 1.508 177.172 175.510 0.258 0.000 1.266 138 N CA 2.180 55.364 53.050 0.223 0.000 0.889 138 N CB 0.654 39.198 38.487 0.094 0.000 1.069 138 N HN 2.091 nan 8.380 nan 0.000 0.476 139 G N 1.507 110.564 108.800 0.428 0.000 2.179 139 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 139 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 139 G C 0.318 175.238 174.900 0.034 0.000 0.977 139 G CA 0.664 45.823 45.100 0.097 0.000 0.641 139 G HN 0.910 nan 8.290 nan 0.000 0.533 140 T N -1.750 112.859 114.554 0.093 0.000 2.828 140 T HA 0.553 4.903 4.350 0.000 0.000 0.290 140 T C -0.801 173.814 174.700 -0.140 0.000 1.019 140 T CA -0.744 61.360 62.100 0.006 0.000 1.031 140 T CB 1.848 70.746 68.868 0.051 0.000 1.001 140 T HN -0.066 nan 8.240 nan 0.000 0.531 141 P HA -0.088 nan 4.420 nan 0.000 0.219 141 P C 1.481 178.679 177.300 -0.171 0.000 1.146 141 P CA 0.951 63.866 63.100 -0.308 0.000 0.808 141 P CB 0.054 31.576 31.700 -0.295 0.000 0.779 142 Q N -2.026 117.721 119.800 -0.088 0.000 2.049 142 Q HA -0.164 4.177 4.340 0.000 0.000 0.198 142 Q C 2.183 178.203 176.000 0.033 0.000 0.971 142 Q CA 1.422 57.202 55.803 -0.037 0.000 0.833 142 Q CB -1.245 27.487 28.738 -0.010 0.000 0.896 142 Q HN 0.478 nan 8.270 nan 0.000 0.434 143 H N 0.112 119.132 119.070 -0.084 0.000 2.289 143 H HA -0.142 4.414 4.556 0.000 0.000 0.296 143 H C 1.704 176.943 175.328 -0.149 0.000 1.091 143 H CA 1.383 57.307 56.048 -0.206 0.000 1.274 143 H CB -0.025 29.509 29.762 -0.380 0.000 1.364 143 H HN 0.178 nan 8.280 nan 0.000 0.490 144 L N 0.325 121.403 121.223 -0.243 0.000 2.131 144 L HA -0.135 4.205 4.340 0.000 0.000 0.210 144 L C 3.068 179.869 176.870 -0.115 0.000 1.092 144 L CA 0.706 55.369 54.840 -0.295 0.000 0.759 144 L CB -0.638 41.168 42.059 -0.421 0.000 0.903 144 L HN 0.425 nan 8.230 nan 0.000 0.435 145 A N 0.567 123.356 122.820 -0.052 0.000 1.908 145 A HA -0.149 4.171 4.320 0.000 0.000 0.218 145 A C 2.398 180.092 177.584 0.183 0.000 1.181 145 A CA 1.873 53.973 52.037 0.104 0.000 0.627 145 A CB -1.074 18.000 19.000 0.124 0.000 0.818 145 A HN 0.441 nan 8.150 nan 0.000 0.445 146 G N -0.867 107.912 108.800 -0.035 0.000 2.394 146 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 146 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 146 G C 1.395 176.251 174.900 -0.073 0.000 1.165 146 G CA 0.840 45.748 45.100 -0.321 0.000 0.784 146 G HN 0.443 nan 8.290 nan 0.000 0.535 147 E N 0.155 120.395 120.200 0.067 0.000 2.106 147 E HA -0.064 4.286 4.350 0.000 0.000 0.192 147 E C 2.459 179.086 176.600 0.046 0.000 0.984 147 E CA 0.426 56.869 56.400 0.072 0.000 0.806 147 E CB -0.395 29.310 29.700 0.008 0.000 0.750 147 E HN 0.380 nan 8.360 nan 0.000 0.458 148 L N 0.840 122.092 121.223 0.049 0.000 2.046 148 L HA -0.132 4.208 4.340 0.000 0.000 0.208 148 L C 2.259 179.243 176.870 0.189 0.000 1.077 148 L CA 1.153 56.027 54.840 0.056 0.000 0.747 148 L CB -0.608 41.402 42.059 -0.081 0.000 0.896 148 L HN 0.101 nan 8.230 nan 0.000 0.432 149 L N -0.151 121.263 121.223 0.318 0.000 2.017 149 L HA -0.240 4.100 4.340 0.000 0.000 0.208 149 L C 2.156 179.049 176.870 0.038 0.000 1.073 149 L CA 2.019 56.979 54.840 0.200 0.000 0.745 149 L CB -1.008 41.085 42.059 0.057 0.000 0.894 149 L HN 0.435 nan 8.230 nan 0.000 0.432 150 N N -1.303 117.405 118.700 0.012 0.000 2.036 150 N HA -0.218 4.522 4.740 0.000 0.000 0.195 150 N C 1.753 177.229 175.510 -0.056 0.000 1.037 150 N CA 1.661 54.683 53.050 -0.046 0.000 0.855 150 N CB -0.161 38.320 38.487 -0.009 0.000 1.033 150 N HN 0.231 nan 8.380 nan 0.000 0.423 151 V N 0.312 120.222 119.914 -0.006 0.000 2.358 151 V HA -0.177 3.943 4.120 0.000 0.000 0.246 151 V C 2.071 178.166 176.094 0.002 0.000 1.047 151 V CA 1.607 63.905 62.300 -0.004 0.000 1.035 151 V CB -0.344 31.485 31.823 0.012 0.000 0.658 151 V HN 0.289 nan 8.190 nan 0.000 0.452 152 S N 0.062 115.781 115.700 0.033 0.000 2.395 152 S HA 0.066 4.536 4.470 0.000 0.000 0.225 152 S C 1.877 176.485 174.600 0.012 0.000 1.027 152 S CA 1.073 59.301 58.200 0.046 0.000 0.965 152 S CB -0.131 63.146 63.200 0.128 0.000 0.812 152 S HN 0.615 nan 8.310 nan 0.000 0.482 153 A N 0.651 123.461 122.820 -0.017 0.000 2.308 153 A HA 0.325 4.645 4.320 0.000 0.000 0.217 153 A C 0.463 178.007 177.584 -0.067 0.000 1.216 153 A CA -0.217 51.788 52.037 -0.052 0.000 0.864 153 A CB -0.265 18.681 19.000 -0.090 0.000 0.902 153 A HN 0.370 nan 8.150 nan 0.000 0.499 154 K N 0.949 121.302 120.400 -0.078 0.000 3.257 154 K HA -0.156 4.164 4.320 0.000 0.000 0.270 154 K C 0.040 176.495 176.600 -0.242 0.000 0.984 154 K CA 0.841 57.053 56.287 -0.125 0.000 0.739 154 K CB -2.284 30.187 32.500 -0.048 0.000 1.351 154 K HN 0.768 nan 8.250 nan 0.000 0.463 155 T N -3.279 111.091 114.554 -0.306 0.000 2.938 155 T HA 0.518 4.868 4.350 0.000 0.000 0.285 155 T C 0.097 174.451 174.700 -0.576 0.000 1.028 155 T CA -0.869 61.036 62.100 -0.325 0.000 1.005 155 T CB 1.253 70.045 68.868 -0.127 0.000 1.157 155 T HN 0.334 nan 8.240 nan 0.000 0.550 156 H N -0.555 118.547 119.070 0.053 0.000 2.587 156 H HA 0.421 4.977 4.556 0.000 0.000 0.245 156 H C -0.195 175.199 175.328 0.111 0.000 1.238 156 H CA -0.502 55.592 56.048 0.077 0.000 0.963 156 H CB -0.197 29.601 29.762 0.060 0.000 1.904 156 H HN 0.352 nan 8.280 nan 0.000 0.584 157 M N 1.097 120.807 119.600 0.183 0.000 2.245 157 M HA 0.131 4.611 4.480 0.000 0.000 0.344 157 M C -0.246 176.268 176.300 0.357 0.000 1.170 157 M CA -0.108 55.354 55.300 0.269 0.000 1.135 157 M CB 1.086 33.852 32.600 0.276 0.000 1.574 157 M HN 0.034 nan 8.290 nan 0.000 0.452 158 V N 2.119 122.206 119.914 0.288 0.000 2.370 158 V HA 0.146 4.266 4.120 0.000 0.000 0.283 158 V C -0.248 175.806 176.094 -0.067 0.000 1.023 158 V CA -0.642 61.745 62.300 0.145 0.000 0.857 158 V CB 0.918 32.782 31.823 0.069 0.000 0.985 158 V HN 0.706 nan 8.190 nan 0.000 0.443 159 H N 4.807 123.675 119.070 -0.337 0.000 2.722 159 H HA 0.487 5.044 4.556 0.000 0.000 0.328 159 H C -0.800 174.209 175.328 -0.532 0.000 1.067 159 H CA -0.115 55.406 56.048 -0.877 0.000 1.447 159 H CB 1.186 30.547 29.762 -0.669 0.000 1.469 159 H HN 0.358 nan 8.280 nan 0.000 0.544 160 V N 9.518 128.887 119.914 -0.908 0.000 2.376 160 V HA 0.309 4.429 4.120 0.000 0.000 0.287 160 V C -2.221 173.359 176.094 -0.858 0.000 1.015 160 V CA -1.628 60.230 62.300 -0.737 0.000 0.834 160 V CB 1.420 33.029 31.823 -0.358 0.000 1.001 160 V HN 0.843 nan 8.190 nan 0.000 0.428 161 P HA 0.410 nan 4.420 nan 0.000 0.282 161 P C -1.481 175.552 177.300 -0.445 0.000 1.249 161 P CA -0.291 62.480 63.100 -0.548 0.000 0.806 161 P CB 1.129 32.594 31.700 -0.391 0.000 0.984 162 Y N -0.140 120.090 120.300 -0.117 0.000 2.587 162 Y HA 0.376 4.927 4.550 0.000 0.000 0.337 162 Y C 1.325 177.215 175.900 -0.016 0.000 1.065 162 Y CA -0.810 57.251 58.100 -0.066 0.000 1.126 162 Y CB 2.001 40.430 38.460 -0.052 0.000 1.279 162 Y HN 0.202 nan 8.280 nan 0.000 0.489 163 K N 1.974 122.461 120.400 0.145 0.000 2.278 163 K HA 0.425 4.745 4.320 0.000 0.000 0.237 163 K C -0.105 176.574 176.600 0.132 0.000 1.229 163 K CA 0.495 56.847 56.287 0.110 0.000 1.155 163 K CB -0.823 31.720 32.500 0.070 0.000 1.590 163 K HN 0.896 nan 8.250 nan 0.000 0.290 164 G N 0.722 109.610 108.800 0.146 0.000 2.661 164 G HA2 -0.238 3.723 3.960 0.000 0.000 0.685 164 G HA3 -0.238 3.723 3.960 0.000 0.000 0.685 164 G C 0.645 175.597 174.900 0.087 0.000 1.298 164 G CA -0.599 44.576 45.100 0.125 0.000 0.855 164 G HN 0.458 nan 8.290 nan 0.000 0.560 165 c N 0.693 119.326 118.600 0.055 0.000 2.446 165 c HA 0.253 4.823 4.570 0.000 0.000 0.279 165 c C 3.117 177.188 174.090 -0.032 0.000 1.366 165 c CA 1.802 58.135 56.329 0.006 0.000 1.763 165 c CB -1.358 41.161 42.510 0.015 0.000 1.929 165 c HN 1.291 nan 8.230 nan 0.000 0.509 166 G N 2.104 110.908 108.800 0.006 0.000 2.480 166 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 166 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 166 G C -0.451 174.411 174.900 -0.063 0.000 1.200 166 G CA 1.092 46.186 45.100 -0.011 0.000 0.782 166 G HN 0.384 nan 8.290 nan 0.000 0.554 167 P HA 0.001 nan 4.420 nan 0.000 0.217 167 P C 2.165 179.288 177.300 -0.296 0.000 1.150 167 P CA 1.817 64.904 63.100 -0.022 0.000 0.832 167 P CB -0.098 31.693 31.700 0.151 0.000 0.787 168 A N -0.456 122.091 122.820 -0.455 0.000 1.877 168 A HA -0.184 4.136 4.320 0.000 0.000 0.216 168 A C 2.205 179.435 177.584 -0.590 0.000 1.186 168 A CA 1.511 52.978 52.037 -0.949 0.000 0.620 168 A CB -1.689 17.019 19.000 -0.487 0.000 0.822 168 A HN 0.103 nan 8.150 nan 0.000 0.443 169 L N -0.201 120.803 121.223 -0.364 0.000 2.042 169 L HA -0.247 4.093 4.340 0.000 0.000 0.210 169 L C 2.355 179.003 176.870 -0.369 0.000 1.076 169 L CA 1.341 55.965 54.840 -0.359 0.000 0.749 169 L CB -0.687 41.144 42.059 -0.380 0.000 0.893 169 L HN 0.378 nan 8.230 nan 0.000 0.432 170 N N -0.013 118.508 118.700 -0.299 0.000 2.094 170 N HA -0.214 4.527 4.740 0.000 0.000 0.191 170 N C 1.481 176.881 175.510 -0.183 0.000 1.023 170 N CA 1.573 54.494 53.050 -0.214 0.000 0.857 170 N CB -0.392 38.021 38.487 -0.123 0.000 1.013 170 N HN 0.298 nan 8.380 nan 0.000 0.426 171 D N -0.313 119.951 120.400 -0.227 0.000 2.183 171 D HA -0.040 4.600 4.640 0.000 0.000 0.203 171 D C 1.925 178.146 176.300 -0.131 0.000 0.969 171 D CA 0.168 54.082 54.000 -0.143 0.000 0.842 171 D CB -0.073 40.665 40.800 -0.104 0.000 0.957 171 D HN 0.008 nan 8.370 nan 0.000 0.484 172 V N 0.142 119.942 119.914 -0.190 0.000 2.488 172 V HA -0.109 4.011 4.120 0.000 0.000 0.246 172 V C 2.204 178.233 176.094 -0.109 0.000 1.046 172 V CA 0.988 63.215 62.300 -0.121 0.000 1.053 172 V CB -0.233 31.520 31.823 -0.116 0.000 0.679 172 V HN 0.161 nan 8.190 nan 0.000 0.458 173 L N 0.669 121.791 121.223 -0.168 0.000 2.081 173 L HA -0.099 4.241 4.340 0.000 0.000 0.212 173 L C 2.287 179.108 176.870 -0.081 0.000 1.080 173 L CA 1.798 56.550 54.840 -0.148 0.000 0.754 173 L CB -0.819 41.097 42.059 -0.239 0.000 0.893 173 L HN 0.518 nan 8.230 nan 0.000 0.433 174 G N -2.661 106.095 108.800 -0.073 0.000 3.189 174 G HA2 0.070 4.030 3.960 0.000 0.000 0.225 174 G HA3 0.070 4.030 3.960 0.000 0.000 0.225 174 G C 0.857 175.743 174.900 -0.024 0.000 1.159 174 G CA 0.447 45.524 45.100 -0.039 0.000 0.763 174 G HN 0.286 nan 8.290 nan 0.000 0.549 175 S N -0.079 115.606 115.700 -0.025 0.000 3.358 175 S HA -0.220 4.250 4.470 0.000 0.000 0.309 175 S C 1.790 176.393 174.600 0.004 0.000 1.247 175 S CA 1.181 59.377 58.200 -0.007 0.000 0.961 175 S CB -0.994 62.203 63.200 -0.005 0.000 1.074 175 S HN 0.639 nan 8.310 nan 0.000 0.625 176 Q N -0.426 119.376 119.800 0.003 0.000 2.297 176 Q HA 0.300 4.641 4.340 0.000 0.000 0.204 176 Q C 0.884 176.910 176.000 0.042 0.000 0.962 176 Q CA 0.800 56.616 55.803 0.022 0.000 0.879 176 Q CB 0.234 28.989 28.738 0.029 0.000 0.947 176 Q HN 0.815 nan 8.270 nan 0.000 0.462 177 I N -0.993 119.601 120.570 0.039 0.000 2.730 177 I HA 0.368 4.538 4.170 0.000 0.000 0.298 177 I C 0.631 176.785 176.117 0.062 0.000 1.089 177 I CA -0.604 60.734 61.300 0.065 0.000 1.041 177 I CB 2.193 40.255 38.000 0.103 0.000 1.235 177 I HN -0.001 nan 8.210 nan 0.000 0.423 178 G N 5.943 114.806 108.800 0.104 0.000 2.712 178 G HA2 0.214 4.174 3.960 0.000 0.000 0.212 178 G HA3 0.214 4.174 3.960 0.000 0.000 0.212 178 G C -0.255 174.756 174.900 0.186 0.000 1.142 178 G CA 0.415 45.603 45.100 0.146 0.000 0.789 178 G HN 0.401 nan 8.290 nan 0.000 0.535 179 L N -1.166 120.147 121.223 0.149 0.000 2.612 179 L HA 0.758 5.099 4.340 0.000 0.000 0.256 179 L C -1.410 175.527 176.870 0.110 0.000 0.949 179 L CA -0.603 54.326 54.840 0.147 0.000 0.867 179 L CB 1.622 43.791 42.059 0.183 0.000 1.417 179 L HN 0.191 nan 8.230 nan 0.000 0.414 180 A N 2.981 125.834 122.820 0.055 0.000 2.587 180 A HA 0.853 5.173 4.320 0.000 0.000 0.293 180 A C -1.823 175.704 177.584 -0.094 0.000 1.087 180 A CA -0.548 51.500 52.037 0.018 0.000 0.692 180 A CB 2.039 20.991 19.000 -0.079 0.000 1.291 180 A HN 0.707 nan 8.150 nan 0.000 0.407 181 V N 1.798 121.641 119.914 -0.118 0.000 2.357 181 V HA 0.619 4.739 4.120 0.000 0.000 0.284 181 V C 0.095 176.113 176.094 -0.127 0.000 1.018 181 V CA -0.197 61.920 62.300 -0.304 0.000 0.841 181 V CB 0.695 32.209 31.823 -0.514 0.000 0.991 181 V HN 1.317 nan 8.190 nan 0.000 0.437 182 V N 1.678 121.526 119.914 -0.110 0.000 3.167 182 V HA 0.798 4.918 4.120 0.000 0.000 0.310 182 V C 0.150 176.219 176.094 -0.041 0.000 1.207 182 V CA -0.699 61.567 62.300 -0.056 0.000 1.059 182 V CB 1.971 33.763 31.823 -0.051 0.000 1.079 182 V HN 0.800 nan 8.190 nan 0.000 0.446 183 T N -0.707 113.832 114.554 -0.025 0.000 2.930 183 T HA 0.517 4.867 4.350 0.000 0.000 0.306 183 T C 1.396 176.075 174.700 -0.035 0.000 1.045 183 T CA 0.303 62.387 62.100 -0.028 0.000 1.134 183 T CB 1.083 69.937 68.868 -0.024 0.000 0.961 183 T HN 1.764 nan 8.240 nan 0.000 0.545 184 A N 3.242 126.033 122.820 -0.049 0.000 1.927 184 A HA -0.159 4.161 4.320 0.000 0.000 0.220 184 A C 2.649 180.182 177.584 -0.085 0.000 1.185 184 A CA 2.541 54.546 52.037 -0.054 0.000 0.639 184 A CB -1.581 17.384 19.000 -0.059 0.000 0.820 184 A HN 1.237 nan 8.150 nan 0.000 0.451 185 S N 0.639 116.229 115.700 -0.183 0.000 2.359 185 S HA -0.230 4.240 4.470 0.000 0.000 0.224 185 S C 2.150 176.730 174.600 -0.033 0.000 1.035 185 S CA 1.960 60.047 58.200 -0.190 0.000 1.018 185 S CB -1.178 61.777 63.200 -0.408 0.000 0.876 185 S HN 1.066 nan 8.310 nan 0.000 0.448 186 S N 2.865 118.572 115.700 0.012 0.000 2.382 186 S HA 0.088 4.558 4.470 0.000 0.000 0.228 186 S C 2.022 176.735 174.600 0.188 0.000 1.027 186 S CA 0.873 59.131 58.200 0.097 0.000 0.991 186 S CB -0.863 62.384 63.200 0.079 0.000 0.823 186 S HN 0.811 nan 8.310 nan 0.000 0.469 187 A N 1.176 124.076 122.820 0.133 0.000 2.030 187 A HA 0.386 4.707 4.320 0.000 0.000 0.215 187 A C 2.114 179.809 177.584 0.185 0.000 1.164 187 A CA 0.437 52.597 52.037 0.206 0.000 0.697 187 A CB -0.600 18.457 19.000 0.096 0.000 0.827 187 A HN 0.510 nan 8.150 nan 0.000 0.457 188 I N 0.526 121.134 120.570 0.064 0.000 2.151 188 I HA -0.195 3.975 4.170 0.000 0.000 0.243 188 I C -0.609 175.484 176.117 -0.039 0.000 1.080 188 I CA 1.559 62.865 61.300 0.011 0.000 1.339 188 I CB -0.920 37.067 38.000 -0.021 0.000 1.039 188 I HN 0.213 nan 8.210 nan 0.000 0.409 189 P HA -0.176 nan 4.420 nan 0.000 0.217 189 P C 1.483 178.567 177.300 -0.359 0.000 1.148 189 P CA 1.719 64.630 63.100 -0.314 0.000 0.828 189 P CB -0.143 31.237 31.700 -0.534 0.000 0.783 190 F N -1.410 118.537 119.950 -0.005 0.000 2.293 190 F HA 0.020 4.547 4.527 0.000 0.000 0.297 190 F C 2.353 178.152 175.800 -0.002 0.000 1.089 190 F CA 0.703 58.700 58.000 -0.005 0.000 1.377 190 F CB -1.137 37.858 39.000 -0.009 0.000 1.051 190 F HN -0.189 nan 8.300 nan 0.000 0.511 191 I N -0.040 120.622 120.570 0.152 0.000 2.202 191 I HA -0.244 3.926 4.170 0.000 0.000 0.242 191 I C 2.333 178.477 176.117 0.045 0.000 1.091 191 I CA 1.047 62.401 61.300 0.090 0.000 1.368 191 I CB -0.377 37.665 38.000 0.070 0.000 1.058 191 I HN -0.030 nan 8.210 nan 0.000 0.410 192 K N 1.161 121.568 120.400 0.012 0.000 2.063 192 K HA -0.112 4.208 4.320 0.000 0.000 0.208 192 K C 2.101 178.699 176.600 -0.004 0.000 1.048 192 K CA 1.624 57.907 56.287 -0.007 0.000 0.928 192 K CB -0.643 31.838 32.500 -0.031 0.000 0.713 192 K HN 0.321 nan 8.250 nan 0.000 0.442 193 A N 0.481 123.296 122.820 -0.009 0.000 2.172 193 A HA 0.078 4.398 4.320 0.000 0.000 0.216 193 A C 1.501 179.106 177.584 0.035 0.000 1.154 193 A CA 1.349 53.389 52.037 0.005 0.000 0.701 193 A CB -0.645 18.354 19.000 -0.002 0.000 0.789 193 A HN 0.444 nan 8.150 nan 0.000 0.465 194 G N -0.731 108.096 108.800 0.045 0.000 2.179 194 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 194 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 194 G C 0.833 175.771 174.900 0.062 0.000 1.010 194 G CA 0.906 46.035 45.100 0.048 0.000 0.736 194 G HN 0.586 nan 8.290 nan 0.000 0.513 195 K N -1.129 119.329 120.400 0.098 0.000 2.305 195 K HA 0.322 4.643 4.320 0.000 0.000 0.199 195 K C 1.063 177.711 176.600 0.080 0.000 1.047 195 K CA 0.575 56.923 56.287 0.103 0.000 0.976 195 K CB 0.282 32.888 32.500 0.176 0.000 0.765 195 K HN 0.457 nan 8.250 nan 0.000 0.474 196 L N 0.168 121.450 121.223 0.097 0.000 2.350 196 L HA 0.359 4.699 4.340 0.000 0.000 0.260 196 L C -0.748 176.163 176.870 0.068 0.000 1.015 196 L CA -0.979 53.903 54.840 0.070 0.000 0.821 196 L CB 2.164 44.268 42.059 0.076 0.000 1.370 196 L HN -0.091 nan 8.230 nan 0.000 0.416 197 Q N 1.075 120.912 119.800 0.061 0.000 2.337 197 Q HA 0.734 5.074 4.340 0.000 0.000 0.266 197 Q C -1.244 174.796 176.000 0.067 0.000 1.023 197 Q CA -0.711 55.127 55.803 0.059 0.000 0.829 197 Q CB 2.291 31.064 28.738 0.058 0.000 1.306 197 Q HN 0.736 nan 8.270 nan 0.000 0.449 198 A N 4.826 127.682 122.820 0.060 0.000 2.260 198 A HA 0.364 4.684 4.320 0.000 0.000 0.308 198 A C 0.284 177.901 177.584 0.054 0.000 1.254 198 A CA -0.503 51.574 52.037 0.066 0.000 0.874 198 A CB 0.373 19.408 19.000 0.058 0.000 1.153 198 A HN 1.014 nan 8.150 nan 0.000 0.527 199 L N 1.358 122.621 121.223 0.067 0.000 2.162 199 L HA 0.301 4.641 4.340 0.000 0.000 0.205 199 L C 1.119 177.959 176.870 -0.049 0.000 1.086 199 L CA 1.229 56.075 54.840 0.010 0.000 0.778 199 L CB -0.187 41.871 42.059 -0.002 0.000 0.928 199 L HN 0.819 nan 8.230 nan 0.000 0.446 200 A N -0.542 122.272 122.820 -0.011 0.000 2.608 200 A HA 0.557 4.877 4.320 0.000 0.000 0.292 200 A C -1.140 176.482 177.584 0.064 0.000 1.066 200 A CA -0.497 51.505 52.037 -0.059 0.000 0.676 200 A CB 1.289 20.123 19.000 -0.277 0.000 1.277 200 A HN -0.127 nan 8.150 nan 0.000 0.413 201 V N -0.836 119.101 119.914 0.038 0.000 2.630 201 V HA 0.806 4.926 4.120 0.000 0.000 0.305 201 V C 0.830 176.988 176.094 0.106 0.000 1.046 201 V CA 0.357 62.710 62.300 0.089 0.000 0.934 201 V CB 1.153 33.010 31.823 0.057 0.000 1.003 201 V HN 1.539 nan 8.190 nan 0.000 0.451 202 T N -0.685 113.983 114.554 0.191 0.000 3.107 202 T HA 0.146 4.497 4.350 0.000 0.000 0.249 202 T C 0.862 175.712 174.700 0.249 0.000 1.096 202 T CA 0.481 62.772 62.100 0.317 0.000 1.012 202 T CB -0.571 68.540 68.868 0.405 0.000 0.977 202 T HN 1.149 nan 8.240 nan 0.000 0.527 203 S N 0.688 116.471 115.700 0.139 0.000 2.624 203 S HA 0.357 4.827 4.470 0.000 0.000 0.263 203 S C 1.077 175.723 174.600 0.076 0.000 1.287 203 S CA -0.904 57.347 58.200 0.086 0.000 0.990 203 S CB 1.589 64.811 63.200 0.037 0.000 0.950 203 S HN 0.277 nan 8.310 nan 0.000 0.561 204 K N -0.071 120.350 120.400 0.037 0.000 2.097 204 K HA 0.011 4.331 4.320 0.000 0.000 0.205 204 K C 0.030 176.638 176.600 0.014 0.000 1.050 204 K CA 1.100 57.403 56.287 0.028 0.000 0.938 204 K CB 0.088 32.587 32.500 -0.002 0.000 0.718 204 K HN 0.603 nan 8.250 nan 0.000 0.442 205 E N 0.554 120.755 120.200 0.001 0.000 2.336 205 E HA 0.185 4.535 4.350 0.000 0.000 0.267 205 E C -0.830 175.772 176.600 0.003 0.000 0.906 205 E CA -0.715 55.685 56.400 -0.001 0.000 0.781 205 E CB 1.403 31.098 29.700 -0.008 0.000 1.261 205 E HN 0.140 nan 8.360 nan 0.000 0.436 206 R N 0.247 120.748 120.500 0.002 0.000 2.697 206 R HA 0.031 4.371 4.340 0.000 0.000 0.265 206 R C 0.237 176.541 176.300 0.006 0.000 1.009 206 R CA -0.020 56.083 56.100 0.005 0.000 1.099 206 R CB -0.159 30.142 30.300 0.001 0.000 0.965 206 R HN 0.528 nan 8.270 nan 0.000 0.428 207 S N 0.772 116.477 115.700 0.009 0.000 3.254 207 S HA -0.189 4.281 4.470 0.000 0.000 0.327 207 S C 0.960 175.564 174.600 0.006 0.000 0.892 207 S CA 0.974 59.179 58.200 0.008 0.000 1.357 207 S CB -1.059 62.146 63.200 0.009 0.000 1.022 207 S HN 1.075 nan 8.310 nan 0.000 0.524 208 A N 2.609 125.433 122.820 0.006 0.000 4.785 208 A HA -0.281 4.039 4.320 0.000 0.000 0.313 208 A C 1.168 178.756 177.584 0.006 0.000 1.980 208 A CA 1.374 53.416 52.037 0.009 0.000 0.726 208 A CB -1.655 17.353 19.000 0.013 0.000 1.312 208 A HN 1.121 nan 8.150 nan 0.000 0.384 209 L N -0.213 121.012 121.223 0.003 0.000 2.591 209 L HA 0.364 4.704 4.340 0.000 0.000 0.228 209 L C 0.301 177.171 176.870 0.001 0.000 1.133 209 L CA 0.502 55.342 54.840 -0.000 0.000 0.880 209 L CB 0.081 42.136 42.059 -0.006 0.000 1.033 209 L HN 0.481 nan 8.230 nan 0.000 0.450 210 L N 0.681 121.906 121.223 0.003 0.000 2.678 210 L HA 0.240 4.580 4.340 0.000 0.000 0.250 210 L C -1.606 175.267 176.870 0.005 0.000 1.455 210 L CA -0.841 54.003 54.840 0.006 0.000 0.823 210 L CB 0.895 42.960 42.059 0.010 0.000 1.107 210 L HN -0.147 nan 8.230 nan 0.000 0.514 211 P HA -0.118 nan 4.420 nan 0.000 0.223 211 P C 1.105 178.405 177.300 -0.000 0.000 1.151 211 P CA 1.253 64.354 63.100 0.002 0.000 0.787 211 P CB 0.358 32.059 31.700 0.001 0.000 0.788 212 E N 0.247 120.448 120.200 0.001 0.000 2.489 212 E HA 0.129 4.479 4.350 0.000 0.000 0.193 212 E C 0.874 177.474 176.600 -0.001 0.000 1.057 212 E CA -0.005 56.395 56.400 -0.000 0.000 0.866 212 E CB -0.695 29.006 29.700 0.002 0.000 0.916 212 E HN 0.192 nan 8.360 nan 0.000 0.500 213 V N 2.119 122.033 119.914 0.001 0.000 2.364 213 V HA 0.439 4.559 4.120 0.000 0.000 0.272 213 V C -2.678 173.410 176.094 -0.011 0.000 1.036 213 V CA -2.624 59.676 62.300 -0.001 0.000 0.880 213 V CB 1.814 33.643 31.823 0.010 0.000 0.991 213 V HN 0.151 nan 8.190 nan 0.000 0.460 214 P HA 0.205 nan 4.420 nan 0.000 0.272 214 P C -0.028 177.243 177.300 -0.049 0.000 1.230 214 P CA 0.063 63.141 63.100 -0.038 0.000 0.788 214 P CB 0.500 32.168 31.700 -0.053 0.000 0.949 215 T N -2.046 112.481 114.554 -0.046 0.000 2.813 215 T HA 0.106 4.456 4.350 0.000 0.000 0.297 215 T C 1.535 176.154 174.700 -0.135 0.000 1.036 215 T CA -0.610 61.459 62.100 -0.052 0.000 1.044 215 T CB -0.136 68.722 68.868 -0.016 0.000 0.993 215 T HN 0.102 nan 8.240 nan 0.000 0.535 216 V N 1.906 121.687 119.914 -0.222 0.000 2.332 216 V HA -0.152 3.968 4.120 0.000 0.000 0.248 216 V C 3.131 179.058 176.094 -0.277 0.000 1.055 216 V CA 2.279 64.316 62.300 -0.438 0.000 1.038 216 V CB -1.759 29.462 31.823 -1.003 0.000 0.651 216 V HN 1.093 nan 8.190 nan 0.000 0.450 217 A N 0.960 123.711 122.820 -0.115 0.000 1.908 217 A HA -0.279 4.042 4.320 0.000 0.000 0.218 217 A C 2.165 179.720 177.584 -0.049 0.000 1.181 217 A CA 1.985 54.010 52.037 -0.021 0.000 0.627 217 A CB -0.593 18.438 19.000 0.051 0.000 0.818 217 A HN 0.807 nan 8.150 nan 0.000 0.445 218 E N -0.240 119.927 120.200 -0.056 0.000 2.526 218 E HA -0.087 4.264 4.350 0.000 0.000 0.198 218 E C 0.559 177.118 176.600 -0.069 0.000 1.091 218 E CA 0.506 56.875 56.400 -0.050 0.000 0.880 218 E CB -0.182 29.496 29.700 -0.038 0.000 0.873 218 E HN 0.750 nan 8.360 nan 0.000 0.527 219 Q N 0.854 120.592 119.800 -0.104 0.000 2.211 219 Q HA 0.254 4.594 4.340 0.000 0.000 0.301 219 Q C -0.327 175.605 176.000 -0.115 0.000 0.884 219 Q CA -0.260 55.473 55.803 -0.117 0.000 1.115 219 Q CB 1.607 30.248 28.738 -0.162 0.000 1.217 219 Q HN 0.260 nan 8.270 nan 0.000 0.451 220 G N 0.425 109.174 108.800 -0.085 0.000 2.347 220 G HA2 0.433 4.393 3.960 0.000 0.000 0.314 220 G HA3 0.433 4.393 3.960 0.000 0.000 0.314 220 G C -0.421 174.438 174.900 -0.068 0.000 1.126 220 G CA -0.223 44.836 45.100 -0.068 0.000 0.929 220 G HN 0.117 nan 8.290 nan 0.000 0.441 221 V N 3.061 122.931 119.914 -0.074 0.000 2.266 221 V HA 0.475 4.595 4.120 0.000 0.000 0.266 221 V C 0.877 176.987 176.094 0.028 0.000 1.036 221 V CA -0.995 61.284 62.300 -0.036 0.000 0.828 221 V CB 0.370 32.138 31.823 -0.093 0.000 1.081 221 V HN 1.000 nan 8.190 nan 0.000 0.449 222 A N 2.531 125.364 122.820 0.021 0.000 2.531 222 A HA 0.506 4.827 4.320 0.000 0.000 0.236 222 A C 1.625 179.243 177.584 0.058 0.000 1.062 222 A CA 0.944 53.000 52.037 0.032 0.000 0.760 222 A CB -0.137 18.872 19.000 0.015 0.000 0.995 222 A HN 2.036 nan 8.150 nan 0.000 0.501 223 G N 0.019 108.855 108.800 0.060 0.000 2.205 223 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 223 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 223 G C 0.189 175.136 174.900 0.078 0.000 0.980 223 G CA 0.669 45.801 45.100 0.053 0.000 0.632 223 G HN 1.588 nan 8.290 nan 0.000 0.533 224 Y N 2.829 123.124 120.300 -0.007 0.000 2.496 224 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 224 Y C 0.443 176.351 175.900 0.013 0.000 1.080 224 Y CA 0.108 58.208 58.100 0.001 0.000 1.355 224 Y CB 0.343 38.790 38.460 -0.021 0.000 1.193 224 Y HN 0.615 nan 8.280 nan 0.000 0.523 225 E N 5.122 125.252 120.200 -0.117 0.000 2.352 225 E HA 0.517 4.868 4.350 0.000 0.000 0.280 225 E C -2.394 174.139 176.600 -0.112 0.000 0.930 225 E CA -1.113 55.297 56.400 0.018 0.000 0.765 225 E CB 1.726 31.458 29.700 0.052 0.000 1.219 225 E HN 0.429 nan 8.360 nan 0.000 0.434 226 L N 2.798 124.042 121.223 0.035 0.000 2.440 226 L HA 0.455 4.795 4.340 0.000 0.000 0.261 226 L C -1.922 175.022 176.870 0.125 0.000 1.382 226 L CA -0.445 54.437 54.840 0.069 0.000 0.871 226 L CB 0.991 43.051 42.059 0.001 0.000 1.052 226 L HN 0.704 nan 8.230 nan 0.000 0.509 227 N N 2.393 121.184 118.700 0.151 0.000 2.434 227 N HA 0.244 4.985 4.740 0.000 0.000 0.272 227 N C -0.670 174.984 175.510 0.241 0.000 1.040 227 N CA -0.035 53.129 53.050 0.190 0.000 0.956 227 N CB 1.445 40.013 38.487 0.135 0.000 1.108 227 N HN 0.659 nan 8.380 nan 0.000 0.481 228 Q N 4.499 124.386 119.800 0.145 0.000 2.295 228 Q HA 0.186 4.526 4.340 0.000 0.000 0.259 228 Q C -0.348 175.646 176.000 -0.010 0.000 0.976 228 Q CA -0.722 55.026 55.803 -0.091 0.000 0.923 228 Q CB 0.692 29.324 28.738 -0.176 0.000 1.185 228 Q HN 0.564 nan 8.270 nan 0.000 0.410 229 W N 3.050 124.308 121.300 -0.069 0.000 2.415 229 W HA 0.504 5.164 4.660 0.000 0.000 0.355 229 W C -1.063 175.169 176.519 -0.478 0.000 1.161 229 W CA -0.887 56.281 57.345 -0.295 0.000 1.315 229 W CB 0.381 29.675 29.460 -0.276 0.000 1.261 229 W HN 0.667 nan 8.180 nan 0.000 0.636 230 H N -0.342 118.856 119.070 0.212 0.000 3.017 230 H HA 0.572 5.129 4.556 0.000 0.000 0.340 230 H C 0.187 175.520 175.328 0.009 0.000 1.014 230 H CA -0.219 55.917 56.048 0.147 0.000 1.341 230 H CB 1.523 31.301 29.762 0.027 0.000 1.739 230 H HN 0.805 nan 8.280 nan 0.000 0.506 231 G N 1.189 110.122 108.800 0.222 0.000 2.619 231 G HA2 0.537 4.497 3.960 0.000 0.000 0.305 231 G HA3 0.537 4.497 3.960 0.000 0.000 0.305 231 G C -1.871 173.157 174.900 0.213 0.000 1.330 231 G CA -0.932 44.203 45.100 0.059 0.000 0.789 231 G HN 0.440 nan 8.290 nan 0.000 0.487 232 L N 0.386 121.741 121.223 0.220 0.000 2.365 232 L HA 0.659 4.999 4.340 0.000 0.000 0.273 232 L C -0.436 176.510 176.870 0.127 0.000 1.000 232 L CA -0.664 54.256 54.840 0.133 0.000 0.819 232 L CB 1.947 44.047 42.059 0.069 0.000 1.284 232 L HN 0.313 nan 8.230 nan 0.000 0.418 233 L N 3.174 124.396 121.223 -0.002 0.000 2.286 233 L HA 0.851 5.192 4.340 0.000 0.000 0.265 233 L C -0.367 176.515 176.870 0.020 0.000 1.012 233 L CA -1.096 53.708 54.840 -0.059 0.000 0.818 233 L CB 2.028 43.947 42.059 -0.232 0.000 1.337 233 L HN 0.365 nan 8.230 nan 0.000 0.438 234 V N -2.473 117.467 119.914 0.043 0.000 3.158 234 V HA 0.644 4.764 4.120 0.000 0.000 0.311 234 V C -2.776 173.344 176.094 0.044 0.000 1.181 234 V CA -2.763 59.563 62.300 0.044 0.000 1.054 234 V CB 1.477 33.304 31.823 0.008 0.000 1.085 234 V HN 0.483 nan 8.190 nan 0.000 0.446 235 P HA 0.160 nan 4.420 nan 0.000 0.266 235 P C 1.134 178.375 177.300 -0.098 0.000 1.195 235 P CA 0.913 63.943 63.100 -0.117 0.000 0.768 235 P CB 0.663 32.306 31.700 -0.094 0.000 0.838 236 G N 2.912 111.617 108.800 -0.158 0.000 2.507 236 G HA2 -0.315 3.645 3.960 0.000 0.000 0.221 236 G HA3 -0.315 3.645 3.960 0.000 0.000 0.221 236 G C 1.259 176.125 174.900 -0.057 0.000 1.119 236 G CA 0.927 45.973 45.100 -0.090 0.000 0.751 236 G HN 0.604 nan 8.290 nan 0.000 0.574 237 A N -0.231 122.553 122.820 -0.059 0.000 2.251 237 A HA 0.378 4.698 4.320 0.000 0.000 0.209 237 A C 1.204 178.771 177.584 -0.027 0.000 1.187 237 A CA 0.464 52.479 52.037 -0.037 0.000 0.823 237 A CB -0.197 18.782 19.000 -0.035 0.000 0.846 237 A HN 0.187 nan 8.150 nan 0.000 0.486 238 T N 3.556 118.093 114.554 -0.029 0.000 2.829 238 T HA 0.305 4.655 4.350 0.000 0.000 0.293 238 T C -2.421 172.267 174.700 -0.019 0.000 0.970 238 T CA -0.436 61.651 62.100 -0.021 0.000 1.168 238 T CB 0.468 69.323 68.868 -0.022 0.000 0.911 238 T HN 0.180 nan 8.240 nan 0.000 0.535 239 P HA 0.073 nan 4.420 nan 0.000 0.268 239 P C 0.961 178.251 177.300 -0.016 0.000 1.208 239 P CA -0.440 62.651 63.100 -0.015 0.000 0.777 239 P CB 0.436 32.130 31.700 -0.011 0.000 0.875 240 M N 3.668 123.258 119.600 -0.017 0.000 2.149 240 M HA -0.180 4.300 4.480 0.000 0.000 0.261 240 M C 1.748 178.039 176.300 -0.015 0.000 1.064 240 M CA 2.117 57.406 55.300 -0.019 0.000 1.102 240 M CB -1.476 31.110 32.600 -0.023 0.000 1.369 240 M HN 0.416 nan 8.290 nan 0.000 0.408 241 A N -1.087 121.726 122.820 -0.013 0.000 1.940 241 A HA -0.111 4.209 4.320 0.000 0.000 0.219 241 A C 2.173 179.751 177.584 -0.010 0.000 1.176 241 A CA 2.038 54.070 52.037 -0.009 0.000 0.631 241 A CB -1.207 17.788 19.000 -0.008 0.000 0.814 241 A HN 0.394 nan 8.150 nan 0.000 0.446 242 V N -0.145 119.758 119.914 -0.018 0.000 2.307 242 V HA -0.260 3.860 4.120 0.000 0.000 0.245 242 V C 2.581 178.661 176.094 -0.022 0.000 1.045 242 V CA 2.190 64.470 62.300 -0.034 0.000 1.024 242 V CB -0.854 30.941 31.823 -0.046 0.000 0.651 242 V HN 0.534 nan 8.190 nan 0.000 0.449 243 R N -0.219 120.276 120.500 -0.008 0.000 2.105 243 R HA -0.224 4.116 4.340 0.000 0.000 0.239 243 R C 2.408 178.742 176.300 0.058 0.000 1.135 243 R CA 1.795 57.905 56.100 0.017 0.000 0.967 243 R CB -0.339 29.966 30.300 0.008 0.000 0.861 243 R HN 0.608 nan 8.270 nan 0.000 0.442 244 Q N 0.220 120.043 119.800 0.039 0.000 2.123 244 Q HA -0.099 4.242 4.340 0.000 0.000 0.199 244 Q C 1.902 177.959 176.000 0.096 0.000 0.966 244 Q CA 1.174 57.020 55.803 0.072 0.000 0.845 244 Q CB 0.116 28.865 28.738 0.019 0.000 0.907 244 Q HN 0.279 nan 8.270 nan 0.000 0.439 245 K N 0.472 120.896 120.400 0.040 0.000 2.026 245 K HA -0.129 4.192 4.320 0.000 0.000 0.208 245 K C 2.069 178.674 176.600 0.008 0.000 1.048 245 K CA 1.027 57.324 56.287 0.017 0.000 0.929 245 K CB -0.101 32.389 32.500 -0.016 0.000 0.713 245 K HN 0.150 nan 8.250 nan 0.000 0.439 246 L N -0.205 121.019 121.223 0.002 0.000 2.017 246 L HA -0.231 4.109 4.340 0.000 0.000 0.208 246 L C 2.478 179.348 176.870 0.000 0.000 1.073 246 L CA 1.377 56.210 54.840 -0.011 0.000 0.745 246 L CB -0.583 41.466 42.059 -0.016 0.000 0.894 246 L HN 0.200 nan 8.230 nan 0.000 0.432 247 Y N 1.266 121.549 120.300 -0.029 0.000 2.102 247 Y HA -0.380 4.171 4.550 0.001 0.000 0.280 247 Y C 2.313 178.196 175.900 -0.028 0.000 1.178 247 Y CA 2.144 60.229 58.100 -0.025 0.000 1.146 247 Y CB -0.251 38.197 38.460 -0.019 0.000 0.968 247 Y HN 0.248 nan 8.280 nan 0.000 0.504 248 D N -0.421 120.003 120.400 0.040 0.000 2.097 248 D HA -0.140 4.500 4.640 0.000 0.000 0.195 248 D C 2.367 178.590 176.300 -0.128 0.000 0.989 248 D CA 1.575 55.568 54.000 -0.012 0.000 0.827 248 D CB -0.962 39.878 40.800 0.066 0.000 0.966 248 D HN 0.545 nan 8.370 nan 0.000 0.456 249 G N 0.628 109.370 108.800 -0.097 0.000 2.421 249 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 249 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 249 G C 1.795 176.618 174.900 -0.129 0.000 1.171 249 G CA 0.395 45.442 45.100 -0.088 0.000 0.775 249 G HN 0.270 nan 8.290 nan 0.000 0.543 250 I N 1.381 121.843 120.570 -0.179 0.000 2.315 250 I HA -0.077 4.093 4.170 0.000 0.000 0.248 250 I C 3.226 179.181 176.117 -0.270 0.000 1.117 250 I CA 0.852 62.037 61.300 -0.192 0.000 1.404 250 I CB -0.136 37.758 38.000 -0.178 0.000 1.071 250 I HN 0.222 nan 8.210 nan 0.000 0.419 251 A N 0.786 123.342 122.820 -0.440 0.000 1.933 251 A HA -0.216 4.105 4.320 0.000 0.000 0.218 251 A C 2.304 179.750 177.584 -0.230 0.000 1.175 251 A CA 1.583 53.363 52.037 -0.428 0.000 0.628 251 A CB -0.411 18.187 19.000 -0.670 0.000 0.814 251 A HN 0.294 nan 8.150 nan 0.000 0.444 252 K N -0.483 119.806 120.400 -0.185 0.000 2.057 252 K HA -0.083 4.237 4.320 0.000 0.000 0.207 252 K C 1.857 178.374 176.600 -0.138 0.000 1.049 252 K CA 1.432 57.644 56.287 -0.126 0.000 0.931 252 K CB -0.349 32.097 32.500 -0.090 0.000 0.714 252 K HN 0.295 nan 8.250 nan 0.000 0.440 253 V N 1.335 121.164 119.914 -0.141 0.000 2.287 253 V HA -0.295 3.825 4.120 0.000 0.000 0.248 253 V C 2.279 178.252 176.094 -0.201 0.000 1.053 253 V CA 1.589 63.787 62.300 -0.169 0.000 1.027 253 V CB -0.366 31.408 31.823 -0.081 0.000 0.646 253 V HN 0.375 nan 8.190 nan 0.000 0.447 254 M N -0.662 118.839 119.600 -0.165 0.000 2.279 254 M HA -0.173 4.307 4.480 0.000 0.000 0.264 254 M C 2.133 178.354 176.300 -0.131 0.000 1.062 254 M CA 1.499 56.711 55.300 -0.146 0.000 1.099 254 M CB -1.200 31.318 32.600 -0.137 0.000 1.394 254 M HN 0.443 nan 8.290 nan 0.000 0.426 255 Q N -0.094 119.629 119.800 -0.129 0.000 2.436 255 Q HA 0.000 4.340 4.340 0.000 0.000 0.209 255 Q C 0.238 176.169 176.000 -0.114 0.000 0.965 255 Q CA 0.196 55.938 55.803 -0.101 0.000 0.910 255 Q CB -0.023 28.664 28.738 -0.085 0.000 0.980 255 Q HN 0.459 nan 8.270 nan 0.000 0.491 256 R N 1.557 121.957 120.500 -0.168 0.000 2.585 256 R HA -0.071 4.269 4.340 0.000 0.000 0.275 256 R C 0.367 176.584 176.300 -0.140 0.000 1.018 256 R CA -0.175 55.811 56.100 -0.191 0.000 1.072 256 R CB 0.336 30.428 30.300 -0.346 0.000 0.953 256 R HN 0.149 nan 8.270 nan 0.000 0.419 257 D N 2.378 122.718 120.400 -0.101 0.000 2.104 257 D HA -0.199 4.441 4.640 0.000 0.000 0.194 257 D C 1.416 177.676 176.300 -0.067 0.000 0.994 257 D CA 1.834 55.794 54.000 -0.067 0.000 0.830 257 D CB -0.143 40.629 40.800 -0.047 0.000 0.959 257 D HN 0.647 nan 8.370 nan 0.000 0.452 258 D N 0.668 121.018 120.400 -0.084 0.000 2.144 258 D HA -0.116 4.524 4.640 0.000 0.000 0.200 258 D C 2.129 178.394 176.300 -0.058 0.000 0.978 258 D CA 0.583 54.550 54.000 -0.054 0.000 0.833 258 D CB -0.745 40.038 40.800 -0.027 0.000 0.961 258 D HN 0.137 nan 8.370 nan 0.000 0.470 259 V N 0.594 120.433 119.914 -0.126 0.000 2.295 259 V HA -0.224 3.896 4.120 0.000 0.000 0.246 259 V C 2.742 178.796 176.094 -0.067 0.000 1.049 259 V CA 1.634 63.869 62.300 -0.109 0.000 1.024 259 V CB -0.529 31.176 31.823 -0.197 0.000 0.648 259 V HN 0.168 nan 8.190 nan 0.000 0.447 260 Q N 0.072 119.833 119.800 -0.066 0.000 2.084 260 Q HA -0.242 4.099 4.340 0.000 0.000 0.202 260 Q C 2.300 178.295 176.000 -0.009 0.000 0.978 260 Q CA 1.924 57.706 55.803 -0.034 0.000 0.844 260 Q CB -0.387 28.332 28.738 -0.032 0.000 0.898 260 Q HN 0.680 nan 8.270 nan 0.000 0.426 261 K N 1.117 121.509 120.400 -0.012 0.000 2.001 261 K HA -0.166 4.154 4.320 0.000 0.000 0.208 261 K C 2.130 178.739 176.600 0.014 0.000 1.048 261 K CA 1.323 57.611 56.287 0.002 0.000 0.932 261 K CB -0.079 32.419 32.500 -0.002 0.000 0.715 261 K HN -0.033 nan 8.250 nan 0.000 0.437 262 K N 0.340 120.747 120.400 0.011 0.000 2.020 262 K HA -0.197 4.123 4.320 0.000 0.000 0.212 262 K C 2.132 178.759 176.600 0.044 0.000 1.050 262 K CA 1.634 57.934 56.287 0.022 0.000 0.929 262 K CB -0.113 32.397 32.500 0.017 0.000 0.714 262 K HN 0.081 nan 8.250 nan 0.000 0.443 263 L N 0.787 122.031 121.223 0.034 0.000 2.027 263 L HA -0.101 4.239 4.340 0.000 0.000 0.206 263 L C 2.522 179.485 176.870 0.154 0.000 1.074 263 L CA 1.993 56.889 54.840 0.093 0.000 0.745 263 L CB -1.065 41.009 42.059 0.026 0.000 0.898 263 L HN 0.268 nan 8.230 nan 0.000 0.433 264 A N -0.747 122.125 122.820 0.087 0.000 1.902 264 A HA -0.225 4.095 4.320 0.000 0.000 0.217 264 A C 2.021 179.640 177.584 0.058 0.000 1.181 264 A CA 1.899 53.979 52.037 0.072 0.000 0.623 264 A CB -0.683 18.342 19.000 0.043 0.000 0.818 264 A HN 0.397 nan 8.150 nan 0.000 0.443 265 D N -0.081 120.349 120.400 0.050 0.000 2.178 265 D HA -0.095 4.545 4.640 0.000 0.000 0.201 265 D C 1.724 178.046 176.300 0.037 0.000 0.980 265 D CA 0.900 54.920 54.000 0.033 0.000 0.842 265 D CB -0.248 40.568 40.800 0.026 0.000 0.948 265 D HN 0.469 nan 8.370 nan 0.000 0.472 266 L N -0.965 120.307 121.223 0.081 0.000 2.395 266 L HA 0.121 4.461 4.340 0.000 0.000 0.218 266 L C 1.581 178.441 176.870 -0.017 0.000 1.130 266 L CA 0.653 55.546 54.840 0.089 0.000 0.826 266 L CB -0.012 42.203 42.059 0.260 0.000 0.941 266 L HN 0.181 nan 8.230 nan 0.000 0.451 267 G N -1.578 107.215 108.800 -0.012 0.000 2.159 267 G HA2 -0.281 3.679 3.960 0.000 0.000 0.227 267 G HA3 -0.281 3.679 3.960 0.000 0.000 0.227 267 G C -0.068 174.728 174.900 -0.174 0.000 0.986 267 G CA -0.576 44.468 45.100 -0.092 0.000 0.651 267 G HN 0.190 nan 8.290 nan 0.000 0.523 268 Y N 1.214 121.523 120.300 0.015 0.000 2.346 268 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 268 Y C 1.062 176.994 175.900 0.053 0.000 1.178 268 Y CA 0.424 58.539 58.100 0.025 0.000 1.331 268 Y CB 1.565 40.007 38.460 -0.030 0.000 1.253 268 Y HN 0.112 nan 8.280 nan 0.000 0.529 269 S N 2.546 118.398 115.700 0.254 0.000 2.422 269 S HA 0.275 4.745 4.470 0.000 0.000 0.308 269 S C -0.258 174.485 174.600 0.239 0.000 1.097 269 S CA -0.989 57.340 58.200 0.214 0.000 1.099 269 S CB -0.289 63.037 63.200 0.211 0.000 0.976 269 S HN 0.738 nan 8.310 nan 0.000 0.471 270 T N 2.930 117.577 114.554 0.153 0.000 2.898 270 T HA 0.685 5.035 4.350 0.000 0.000 0.301 270 T C 0.174 174.948 174.700 0.124 0.000 1.049 270 T CA -0.518 61.642 62.100 0.099 0.000 1.095 270 T CB 1.126 70.019 68.868 0.041 0.000 0.976 270 T HN 0.860 nan 8.240 nan 0.000 0.539 271 A N 1.277 124.136 122.820 0.064 0.000 2.569 271 A HA 0.805 5.125 4.320 0.000 0.000 0.290 271 A C 0.164 177.745 177.584 -0.005 0.000 1.136 271 A CA -0.505 51.573 52.037 0.069 0.000 0.710 271 A CB 1.436 20.453 19.000 0.028 0.000 1.303 271 A HN 1.624 nan 8.150 nan 0.000 0.413 272 S N 0.295 116.010 115.700 0.026 0.000 2.745 272 S HA 0.219 4.689 4.470 0.000 0.000 0.232 272 S C -1.175 173.521 174.600 0.161 0.000 0.804 272 S CA -0.557 57.682 58.200 0.065 0.000 1.071 272 S CB -0.352 62.899 63.200 0.084 0.000 1.480 272 S HN 0.586 nan 8.310 nan 0.000 0.467 273 D N 2.193 122.613 120.400 0.035 0.000 2.424 273 D HA 0.387 5.027 4.640 0.000 0.000 0.244 273 D C 0.910 177.245 176.300 0.058 0.000 1.134 273 D CA 0.483 54.495 54.000 0.020 0.000 0.881 273 D CB 1.227 42.005 40.800 -0.037 0.000 1.191 273 D HN 0.525 nan 8.370 nan 0.000 0.445 274 G N 1.940 110.697 108.800 -0.071 0.000 2.525 274 G HA2 0.244 4.204 3.960 0.000 0.000 0.287 274 G HA3 0.244 4.204 3.960 0.000 0.000 0.287 274 G C -1.632 173.219 174.900 -0.081 0.000 1.350 274 G CA -0.905 44.016 45.100 -0.299 0.000 1.039 274 G HN 0.193 nan 8.290 nan 0.000 0.513 275 P HA -0.163 nan 4.420 nan 0.000 0.215 275 P C 1.588 178.865 177.300 -0.039 0.000 1.163 275 P CA 1.837 64.919 63.100 -0.029 0.000 0.894 275 P CB 0.204 31.868 31.700 -0.058 0.000 0.791 276 E N -0.656 119.503 120.200 -0.068 0.000 2.028 276 E HA -0.142 4.208 4.350 0.000 0.000 0.191 276 E C 1.859 178.436 176.600 -0.039 0.000 0.988 276 E CA 1.200 57.566 56.400 -0.056 0.000 0.799 276 E CB -0.447 29.216 29.700 -0.061 0.000 0.755 276 E HN -0.103 nan 8.360 nan 0.000 0.447 277 V N 0.878 120.776 119.914 -0.026 0.000 2.343 277 V HA -0.212 3.908 4.120 0.000 0.000 0.247 277 V C 2.167 178.287 176.094 0.043 0.000 1.051 277 V CA 1.758 64.060 62.300 0.002 0.000 1.036 277 V CB -0.652 31.175 31.823 0.007 0.000 0.654 277 V HN 0.374 nan 8.190 nan 0.000 0.451 278 F N 1.157 121.016 119.950 -0.153 0.000 2.146 278 F HA -0.139 4.388 4.527 0.000 0.000 0.298 278 F C 2.441 178.084 175.800 -0.262 0.000 1.096 278 F CA 1.992 59.847 58.000 -0.243 0.000 1.275 278 F CB -0.732 38.128 39.000 -0.234 0.000 1.008 278 F HN 0.173 nan 8.300 nan 0.000 0.480 279 Q N 0.995 120.665 119.800 -0.217 0.000 2.096 279 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 279 Q C 2.225 178.113 176.000 -0.187 0.000 0.982 279 Q CA 2.276 57.918 55.803 -0.268 0.000 0.850 279 Q CB -0.399 28.250 28.738 -0.149 0.000 0.901 279 Q HN 0.253 nan 8.270 nan 0.000 0.422 280 K N -0.358 119.978 120.400 -0.106 0.000 2.057 280 K HA -0.084 4.236 4.320 0.000 0.000 0.207 280 K C 1.904 178.461 176.600 -0.072 0.000 1.049 280 K CA 1.878 58.124 56.287 -0.067 0.000 0.931 280 K CB -0.213 32.266 32.500 -0.035 0.000 0.714 280 K HN 0.347 nan 8.250 nan 0.000 0.440 281 M N -0.543 119.004 119.600 -0.088 0.000 2.117 281 M HA -0.173 4.307 4.480 0.000 0.000 0.262 281 M C 2.037 178.263 176.300 -0.125 0.000 1.065 281 M CA 1.429 56.682 55.300 -0.077 0.000 1.114 281 M CB -0.384 32.161 32.600 -0.090 0.000 1.361 281 M HN -0.073 nan 8.290 nan 0.000 0.408 282 V N 0.741 120.456 119.914 -0.332 0.000 2.255 282 V HA -0.268 3.853 4.120 0.000 0.000 0.247 282 V C 2.179 178.293 176.094 0.032 0.000 1.051 282 V CA 2.070 64.241 62.300 -0.215 0.000 1.018 282 V CB -0.775 30.784 31.823 -0.440 0.000 0.641 282 V HN 0.489 nan 8.190 nan 0.000 0.445 283 E N -0.332 119.855 120.200 -0.022 0.000 2.072 283 E HA -0.166 4.184 4.350 0.000 0.000 0.191 283 E C 2.302 178.909 176.600 0.011 0.000 0.985 283 E CA 1.672 58.085 56.400 0.022 0.000 0.801 283 E CB -0.295 29.406 29.700 0.003 0.000 0.750 283 E HN 0.571 nan 8.360 nan 0.000 0.452 284 T N 1.243 115.790 114.554 -0.012 0.000 2.746 284 T HA -0.141 4.209 4.350 0.000 0.000 0.267 284 T C 1.250 175.898 174.700 -0.087 0.000 1.039 284 T CA 1.475 63.555 62.100 -0.033 0.000 1.142 284 T CB -0.207 68.645 68.868 -0.026 0.000 0.866 284 T HN 0.072 nan 8.240 nan 0.000 0.444 285 D N 0.517 120.871 120.400 -0.076 0.000 2.194 285 D HA 0.109 4.749 4.640 0.000 0.000 0.204 285 D C 2.057 178.185 176.300 -0.287 0.000 0.964 285 D CA 0.341 54.140 54.000 -0.335 0.000 0.846 285 D CB -0.277 40.479 40.800 -0.073 0.000 0.962 285 D HN 0.341 nan 8.370 nan 0.000 0.490 286 I N 1.122 121.709 120.570 0.029 0.000 2.163 286 I HA -0.277 3.893 4.170 0.000 0.000 0.243 286 I C 1.782 177.924 176.117 0.042 0.000 1.085 286 I CA 1.192 62.556 61.300 0.107 0.000 1.347 286 I CB -0.087 37.990 38.000 0.127 0.000 1.044 286 I HN -0.081 nan 8.210 nan 0.000 0.408 287 D N 0.237 120.634 120.400 -0.006 0.000 2.097 287 D HA -0.200 4.440 4.640 0.000 0.000 0.195 287 D C 2.186 178.468 176.300 -0.029 0.000 0.989 287 D CA 1.073 55.068 54.000 -0.008 0.000 0.827 287 D CB -0.360 40.431 40.800 -0.015 0.000 0.966 287 D HN 0.280 nan 8.370 nan 0.000 0.456 288 R N -0.083 120.348 120.500 -0.116 0.000 2.075 288 R HA -0.120 4.221 4.340 0.000 0.000 0.232 288 R C 2.050 178.343 176.300 -0.013 0.000 1.126 288 R CA 0.979 57.000 56.100 -0.131 0.000 0.963 288 R CB -0.320 29.817 30.300 -0.272 0.000 0.858 288 R HN 0.073 nan 8.270 nan 0.000 0.435 289 F N 0.893 120.853 119.950 0.016 0.000 2.206 289 F HA 0.026 4.553 4.527 0.000 0.000 0.298 289 F C 2.640 178.431 175.800 -0.014 0.000 1.090 289 F CA 0.819 58.814 58.000 -0.009 0.000 1.323 289 F CB -0.813 38.188 39.000 0.001 0.000 1.028 289 F HN 0.002 nan 8.300 nan 0.000 0.492 290 S N -0.059 115.748 115.700 0.179 0.000 2.382 290 S HA -0.133 4.337 4.470 0.000 0.000 0.228 290 S C 2.384 177.022 174.600 0.064 0.000 1.027 290 S CA 0.993 59.252 58.200 0.099 0.000 0.991 290 S CB -0.541 62.702 63.200 0.072 0.000 0.823 290 S HN 0.336 nan 8.310 nan 0.000 0.469 291 A N 1.284 124.138 122.820 0.056 0.000 1.877 291 A HA -0.062 4.258 4.320 0.000 0.000 0.216 291 A C 2.105 179.711 177.584 0.036 0.000 1.186 291 A CA 1.453 53.511 52.037 0.035 0.000 0.620 291 A CB -0.790 18.224 19.000 0.022 0.000 0.822 291 A HN 0.438 nan 8.150 nan 0.000 0.443 292 L N 0.544 121.800 121.223 0.055 0.000 1.994 292 L HA -0.150 4.190 4.340 0.000 0.000 0.208 292 L C 2.737 179.613 176.870 0.010 0.000 1.071 292 L CA 3.134 57.996 54.840 0.038 0.000 0.745 292 L CB -1.063 41.035 42.059 0.064 0.000 0.892 292 L HN 0.567 nan 8.230 nan 0.000 0.431 293 T N -3.592 110.967 114.554 0.009 0.000 2.995 293 T HA -0.174 4.176 4.350 0.000 0.000 0.269 293 T C 1.966 176.661 174.700 -0.009 0.000 1.091 293 T CA 1.249 63.333 62.100 -0.026 0.000 1.128 293 T CB -0.397 68.445 68.868 -0.044 0.000 0.891 293 T HN 0.358 nan 8.240 nan 0.000 0.492 294 K N 0.975 121.380 120.400 0.008 0.000 2.025 294 K HA -0.121 4.199 4.320 0.000 0.000 0.207 294 K C 2.674 179.279 176.600 0.009 0.000 1.049 294 K CA 1.320 57.612 56.287 0.008 0.000 0.933 294 K CB -0.181 32.327 32.500 0.014 0.000 0.714 294 K HN 0.464 nan 8.250 nan 0.000 0.438 295 Q N 0.425 120.232 119.800 0.012 0.000 2.045 295 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 295 Q C 2.139 178.149 176.000 0.016 0.000 0.991 295 Q CA 2.214 58.025 55.803 0.014 0.000 0.851 295 Q CB -0.355 28.392 28.738 0.015 0.000 0.911 295 Q HN 0.565 nan 8.270 nan 0.000 0.418 296 I N -3.831 116.746 120.570 0.012 0.000 3.578 296 I HA 0.290 4.461 4.170 0.000 0.000 0.295 296 I C 0.932 177.060 176.117 0.020 0.000 1.280 296 I CA 0.624 61.936 61.300 0.021 0.000 1.347 296 I CB -0.144 37.866 38.000 0.016 0.000 1.051 296 I HN 0.237 nan 8.210 nan 0.000 0.460 297 G N 2.520 111.325 108.800 0.008 0.000 2.198 297 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 297 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 297 G C -0.284 174.614 174.900 -0.003 0.000 1.042 297 G CA 0.355 45.458 45.100 0.004 0.000 0.791 297 G HN 0.472 nan 8.290 nan 0.000 0.502 298 L N 0.361 121.575 121.223 -0.016 0.000 2.265 298 L HA 0.755 5.095 4.340 0.000 0.000 0.288 298 L C -0.133 176.703 176.870 -0.057 0.000 1.058 298 L CA -0.602 54.222 54.840 -0.026 0.000 0.809 298 L CB 0.725 42.755 42.059 -0.049 0.000 1.179 298 L HN 0.058 nan 8.230 nan 0.000 0.429 299 K N 4.147 124.504 120.400 -0.072 0.000 2.378 299 K HA 0.387 4.707 4.320 0.000 0.000 0.252 299 K C 0.097 176.587 176.600 -0.183 0.000 0.931 299 K CA -0.609 55.597 56.287 -0.135 0.000 0.794 299 K CB 2.183 34.618 32.500 -0.108 0.000 1.181 299 K HN 0.423 nan 8.250 nan 0.000 0.425 300 V N 0.567 120.270 119.914 -0.352 0.000 3.471 300 V HA -0.070 4.050 4.120 0.000 0.000 0.258 300 V C 0.479 176.347 176.094 -0.377 0.000 1.192 300 V CA 0.883 62.952 62.300 -0.385 0.000 1.116 300 V CB -0.286 31.228 31.823 -0.516 0.000 0.792 300 V HN 0.792 nan 8.190 nan 0.000 0.459 301 D N 0.000 120.172 120.400 -0.380 0.000 6.856 301 D HA 0.000 4.640 4.640 0.000 0.000 0.175 301 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 301 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683