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 2ews_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVGIDAGGT LIKIVQEQDN QRTFKTELTK NIDQVVEWLN QQQIEKLCLT DATA SEQUENCE GGNAGVIAEN INIPAQIFVE FDAASQGLGI LLKEQGHDLA DYIFANVGTG DATA SEQUENCE TSLHYFDGQS QRRVGGIGTG GGMIQGLGYL LSQITDYKQL TDMAQHGDRN DATA SEQUENCE TIDLKVRHIX XXXXXXXPGD LTAANFGHVL HHLDADFTPS NKLAAVIGVV DATA SEQUENCE GEVVTTMAIT VAREFKTENI VYIGSSFHNN ALLRKVVEDY TVLRGCKPYY DATA SEQUENCE VENGAFSGAI GALYLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 K N 1.302 121.667 120.400 -0.060 0.000 2.244 2 K HA 0.797 5.117 4.320 -0.000 0.000 0.260 2 K C -1.576 174.992 176.600 -0.052 0.000 0.951 2 K CA -0.826 55.420 56.287 -0.069 0.000 0.826 2 K CB 2.664 35.101 32.500 -0.104 0.000 1.108 2 K HN 0.475 nan 8.250 nan 0.000 0.433 3 V N 1.763 121.660 119.914 -0.029 0.000 2.531 3 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 3 V C -0.025 176.085 176.094 0.027 0.000 1.034 3 V CA -0.907 61.405 62.300 0.020 0.000 0.865 3 V CB 1.893 33.755 31.823 0.066 0.000 0.995 3 V HN 0.913 nan 8.190 nan 0.000 0.424 4 G N 4.920 113.743 108.800 0.039 0.000 2.417 4 G HA2 0.783 4.743 3.960 -0.000 0.000 0.320 4 G HA3 0.783 4.743 3.960 -0.000 0.000 0.320 4 G C -1.029 173.939 174.900 0.113 0.000 1.204 4 G CA -0.438 44.693 45.100 0.051 0.000 0.923 4 G HN 0.588 nan 8.290 nan 0.000 0.466 5 I N 1.793 122.432 120.570 0.116 0.000 2.498 5 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 5 I C -1.340 174.839 176.117 0.103 0.000 1.032 5 I CA -0.819 60.557 61.300 0.128 0.000 1.073 5 I CB 2.697 40.774 38.000 0.129 0.000 1.251 5 I HN 0.332 nan 8.210 nan 0.000 0.426 6 D N 6.084 126.537 120.400 0.088 0.000 2.472 6 D HA 0.418 5.058 4.640 -0.000 0.000 0.234 6 D C -0.383 175.934 176.300 0.028 0.000 1.088 6 D CA -0.281 53.750 54.000 0.052 0.000 0.882 6 D CB 1.530 42.347 40.800 0.029 0.000 1.037 6 D HN 0.584 nan 8.370 nan 0.000 0.520 7 A N 3.346 126.185 122.820 0.032 0.000 2.650 7 A HA 0.622 4.942 4.320 -0.000 0.000 0.320 7 A C 0.869 178.454 177.584 0.002 0.000 1.466 7 A CA -0.278 51.770 52.037 0.018 0.000 1.099 7 A CB 0.086 19.103 19.000 0.028 0.000 1.136 7 A HN 0.510 nan 8.150 nan 0.000 0.532 8 G N 0.776 109.568 108.800 -0.014 0.000 2.563 8 G HA2 0.417 4.376 3.960 -0.000 0.000 0.283 8 G HA3 0.417 4.376 3.960 -0.000 0.000 0.283 8 G C 1.062 175.950 174.900 -0.020 0.000 1.309 8 G CA 0.001 45.090 45.100 -0.018 0.000 1.022 8 G HN 0.828 nan 8.290 nan 0.000 0.501 9 G N -1.738 107.051 108.800 -0.019 0.000 2.443 9 G HA2 0.038 3.998 3.960 -0.000 0.000 0.219 9 G HA3 0.038 3.998 3.960 -0.000 0.000 0.219 9 G C 1.297 176.178 174.900 -0.031 0.000 1.131 9 G CA 1.742 46.830 45.100 -0.019 0.000 0.775 9 G HN 0.579 nan 8.290 nan 0.000 0.547 10 T N -0.417 114.109 114.554 -0.046 0.000 3.085 10 T HA 0.357 4.706 4.350 -0.000 0.000 0.241 10 T C 0.566 175.221 174.700 -0.076 0.000 0.988 10 T CA -0.042 62.020 62.100 -0.064 0.000 1.117 10 T CB 0.229 69.048 68.868 -0.081 0.000 0.978 10 T HN -0.051 nan 8.240 nan 0.000 0.454 11 L N 1.545 122.714 121.223 -0.089 0.000 2.346 11 L HA 0.605 4.944 4.340 -0.000 0.000 0.274 11 L C -1.071 175.758 176.870 -0.069 0.000 1.007 11 L CA -0.972 53.812 54.840 -0.093 0.000 0.818 11 L CB 2.370 44.345 42.059 -0.141 0.000 1.284 11 L HN 0.114 nan 8.230 nan 0.000 0.424 12 I N 2.752 123.295 120.570 -0.045 0.000 2.307 12 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 12 I C -0.441 175.674 176.117 -0.004 0.000 1.021 12 I CA -0.619 60.672 61.300 -0.016 0.000 1.224 12 I CB 1.196 39.198 38.000 0.003 0.000 1.376 12 I HN 0.411 nan 8.210 nan 0.000 0.470 13 K N 7.208 127.603 120.400 -0.009 0.000 2.234 13 K HA 0.607 4.927 4.320 -0.000 0.000 0.277 13 K C -0.777 175.957 176.600 0.224 0.000 1.038 13 K CA -0.069 56.240 56.287 0.037 0.000 0.888 13 K CB 1.152 33.496 32.500 -0.260 0.000 1.091 13 K HN 0.450 nan 8.250 nan 0.000 0.467 14 I N 2.920 123.699 120.570 0.348 0.000 2.406 14 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 14 I C -0.764 175.507 176.117 0.256 0.000 0.999 14 I CA -1.230 60.223 61.300 0.255 0.000 1.124 14 I CB 1.785 39.850 38.000 0.107 0.000 1.289 14 I HN 0.116 nan 8.210 nan 0.000 0.441 15 V N 6.133 126.151 119.914 0.173 0.000 2.495 15 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 15 V C -0.357 175.704 176.094 -0.055 0.000 1.031 15 V CA -0.603 61.679 62.300 -0.030 0.000 0.871 15 V CB 1.781 33.617 31.823 0.021 0.000 0.988 15 V HN 0.683 nan 8.190 nan 0.000 0.432 16 Q N 3.103 122.814 119.800 -0.149 0.000 2.333 16 Q HA 0.493 4.833 4.340 -0.000 0.000 0.265 16 Q C -0.795 175.122 176.000 -0.138 0.000 0.989 16 Q CA -0.385 55.374 55.803 -0.073 0.000 0.842 16 Q CB 2.704 31.439 28.738 -0.005 0.000 1.262 16 Q HN 0.702 nan 8.270 nan 0.000 0.451 17 E N 2.476 122.615 120.200 -0.101 0.000 2.092 17 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 17 E C -0.380 176.177 176.600 -0.071 0.000 0.919 17 E CA -0.012 56.329 56.400 -0.099 0.000 0.760 17 E CB 0.909 30.553 29.700 -0.093 0.000 1.106 17 E HN 0.503 nan 8.360 nan 0.000 0.408 18 Q N 2.127 121.889 119.800 -0.064 0.000 2.750 18 Q HA -0.060 4.279 4.340 -0.000 0.000 0.447 18 Q C 0.886 176.864 176.000 -0.036 0.000 1.111 18 Q CA 1.037 56.813 55.803 -0.046 0.000 0.546 18 Q CB 0.142 28.855 28.738 -0.042 0.000 4.874 18 Q HN 0.595 nan 8.270 nan 0.000 0.322 19 D N -0.328 120.056 120.400 -0.027 0.000 2.077 19 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 19 D C 0.338 176.631 176.300 -0.011 0.000 0.986 19 D CA 1.062 55.051 54.000 -0.018 0.000 0.829 19 D CB 0.060 40.852 40.800 -0.014 0.000 0.983 19 D HN 0.137 nan 8.370 nan 0.000 0.453 20 N N -0.506 118.187 118.700 -0.011 0.000 2.635 20 N HA 0.168 4.908 4.740 -0.000 0.000 0.252 20 N C -1.616 173.887 175.510 -0.012 0.000 1.589 20 N CA -0.202 52.847 53.050 -0.001 0.000 0.828 20 N CB 1.294 39.785 38.487 0.008 0.000 1.403 20 N HN 0.140 nan 8.380 nan 0.000 0.518 21 Q N 1.261 121.042 119.800 -0.031 0.000 2.281 21 Q HA 0.372 4.711 4.340 -0.000 0.000 0.263 21 Q C -1.450 174.492 176.000 -0.097 0.000 0.989 21 Q CA -0.669 55.105 55.803 -0.049 0.000 0.852 21 Q CB 1.692 30.405 28.738 -0.040 0.000 1.337 21 Q HN 0.355 nan 8.270 nan 0.000 0.418 22 R N 1.034 121.441 120.500 -0.154 0.000 2.562 22 R HA 0.858 5.197 4.340 -0.000 0.000 0.298 22 R C -0.974 175.027 176.300 -0.498 0.000 0.961 22 R CA -0.674 55.235 56.100 -0.319 0.000 0.881 22 R CB 2.019 32.090 30.300 -0.382 0.000 1.159 22 R HN 0.441 nan 8.270 nan 0.000 0.450 23 T N 2.829 117.066 114.554 -0.528 0.000 2.888 23 T HA 0.527 4.876 4.350 -0.000 0.000 0.284 23 T C -0.853 173.398 174.700 -0.749 0.000 1.017 23 T CA -0.375 61.438 62.100 -0.477 0.000 1.022 23 T CB 0.709 69.459 68.868 -0.197 0.000 1.013 23 T HN 0.366 nan 8.240 nan 0.000 0.465 24 F N 1.525 121.313 119.950 -0.270 0.000 2.507 24 F HA 0.784 5.311 4.527 -0.000 0.000 0.327 24 F C 0.258 175.942 175.800 -0.193 0.000 1.068 24 F CA -1.048 56.670 58.000 -0.469 0.000 0.965 24 F CB 1.756 40.124 39.000 -1.053 0.000 1.192 24 F HN 0.253 nan 8.300 nan 0.000 0.476 25 K N 0.774 121.281 120.400 0.177 0.000 2.561 25 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 25 K C -1.564 175.204 176.600 0.281 0.000 0.942 25 K CA -0.337 56.050 56.287 0.166 0.000 0.818 25 K CB 1.785 34.265 32.500 -0.033 0.000 1.306 25 K HN 0.604 nan 8.250 nan 0.000 0.435 26 T N 2.600 117.278 114.554 0.207 0.000 2.856 26 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 26 T C -1.238 173.479 174.700 0.027 0.000 1.008 26 T CA -0.545 61.637 62.100 0.135 0.000 0.997 26 T CB 1.498 70.455 68.868 0.148 0.000 0.992 26 T HN 0.544 nan 8.240 nan 0.000 0.454 27 E N 1.682 121.877 120.200 -0.008 0.000 2.393 27 E HA 0.541 4.891 4.350 -0.000 0.000 0.273 27 E C -1.262 175.316 176.600 -0.036 0.000 0.918 27 E CA -0.812 55.567 56.400 -0.035 0.000 0.773 27 E CB 1.083 30.746 29.700 -0.061 0.000 1.275 27 E HN 0.476 nan 8.360 nan 0.000 0.451 28 L N 2.588 123.789 121.223 -0.037 0.000 2.380 28 L HA 0.226 4.565 4.340 -0.000 0.000 0.273 28 L C 1.111 177.963 176.870 -0.030 0.000 1.138 28 L CA -0.162 54.654 54.840 -0.041 0.000 0.832 28 L CB 0.750 42.788 42.059 -0.036 0.000 1.124 28 L HN 0.712 nan 8.230 nan 0.000 0.454 29 T N 0.581 115.115 114.554 -0.033 0.000 2.929 29 T HA -0.144 4.205 4.350 -0.000 0.000 0.271 29 T C 1.679 176.371 174.700 -0.014 0.000 1.085 29 T CA 1.430 63.517 62.100 -0.021 0.000 1.125 29 T CB -0.135 68.718 68.868 -0.025 0.000 0.874 29 T HN 0.646 nan 8.240 nan 0.000 0.494 30 K N 1.072 121.461 120.400 -0.018 0.000 2.365 30 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 30 K C 0.821 177.417 176.600 -0.007 0.000 1.045 30 K CA 0.919 57.198 56.287 -0.013 0.000 0.962 30 K CB 0.028 32.518 32.500 -0.017 0.000 0.759 30 K HN 0.140 nan 8.250 nan 0.000 0.469 31 N N 1.313 120.009 118.700 -0.007 0.000 2.380 31 N HA 0.099 4.839 4.740 -0.000 0.000 0.255 31 N C 0.833 176.347 175.510 0.007 0.000 1.158 31 N CA -0.045 53.004 53.050 -0.001 0.000 0.878 31 N CB 0.466 38.948 38.487 -0.008 0.000 1.138 31 N HN 0.257 nan 8.380 nan 0.000 0.509 32 I N 0.236 120.812 120.570 0.011 0.000 2.361 32 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 32 I C 1.031 177.171 176.117 0.038 0.000 1.133 32 I CA 1.404 62.718 61.300 0.023 0.000 1.413 32 I CB 0.330 38.341 38.000 0.019 0.000 1.073 32 I HN -0.033 nan 8.210 nan 0.000 0.424 33 D N 0.434 120.853 120.400 0.032 0.000 2.144 33 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 33 D C 2.139 178.473 176.300 0.057 0.000 0.984 33 D CA 1.173 55.196 54.000 0.039 0.000 0.834 33 D CB -0.139 40.678 40.800 0.028 0.000 0.955 33 D HN 0.423 nan 8.370 nan 0.000 0.465 34 Q N 0.124 119.955 119.800 0.052 0.000 2.167 34 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 34 Q C 2.390 178.461 176.000 0.119 0.000 0.970 34 Q CA 0.347 56.191 55.803 0.068 0.000 0.855 34 Q CB -0.359 28.399 28.738 0.033 0.000 0.911 34 Q HN 0.169 nan 8.270 nan 0.000 0.438 35 V N -0.547 119.428 119.914 0.102 0.000 2.358 35 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 35 V C 2.063 178.315 176.094 0.263 0.000 1.047 35 V CA 1.263 63.666 62.300 0.171 0.000 1.035 35 V CB -0.528 31.359 31.823 0.106 0.000 0.658 35 V HN 0.157 nan 8.190 nan 0.000 0.452 36 V N -0.107 119.902 119.914 0.158 0.000 2.307 36 V HA -0.246 3.873 4.120 -0.000 0.000 0.245 36 V C 2.441 178.606 176.094 0.118 0.000 1.045 36 V CA 2.004 64.377 62.300 0.122 0.000 1.024 36 V CB -0.638 31.228 31.823 0.072 0.000 0.651 36 V HN 0.591 nan 8.190 nan 0.000 0.449 37 E N -1.056 119.215 120.200 0.119 0.000 2.070 37 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 37 E C 1.902 178.586 176.600 0.139 0.000 1.004 37 E CA 2.036 58.498 56.400 0.103 0.000 0.805 37 E CB -0.288 29.472 29.700 0.100 0.000 0.744 37 E HN 0.758 nan 8.360 nan 0.000 0.451 38 W N 1.596 122.900 121.300 0.007 0.000 2.332 38 W HA -0.216 4.444 4.660 -0.000 0.000 0.321 38 W C 1.894 178.416 176.519 0.005 0.000 1.219 38 W CA 1.547 58.897 57.345 0.007 0.000 1.277 38 W CB -0.618 28.849 29.460 0.011 0.000 1.161 38 W HN -0.040 nan 8.180 nan 0.000 0.476 39 L N 0.911 122.124 121.223 -0.018 0.000 2.013 39 L HA -0.360 3.980 4.340 -0.000 0.000 0.212 39 L C 2.410 179.134 176.870 -0.243 0.000 1.073 39 L CA 1.911 56.591 54.840 -0.267 0.000 0.753 39 L CB -1.247 40.804 42.059 -0.013 0.000 0.890 39 L HN 0.096 nan 8.230 nan 0.000 0.432 40 N N -0.079 118.554 118.700 -0.112 0.000 2.104 40 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 40 N C 1.602 177.037 175.510 -0.125 0.000 1.024 40 N CA 1.173 54.167 53.050 -0.092 0.000 0.853 40 N CB -0.290 38.173 38.487 -0.040 0.000 1.008 40 N HN 0.321 nan 8.380 nan 0.000 0.424 41 Q N 0.210 119.924 119.800 -0.143 0.000 2.344 41 Q HA 0.156 4.496 4.340 -0.000 0.000 0.212 41 Q C -0.398 175.466 176.000 -0.227 0.000 0.943 41 Q CA 0.342 56.061 55.803 -0.140 0.000 0.955 41 Q CB 0.166 28.854 28.738 -0.083 0.000 1.000 41 Q HN 0.240 nan 8.270 nan 0.000 0.488 42 Q N -0.432 119.188 119.800 -0.300 0.000 2.399 42 Q HA 0.365 4.704 4.340 -0.000 0.000 0.276 42 Q C -1.165 174.699 176.000 -0.227 0.000 1.098 42 Q CA -0.617 54.976 55.803 -0.350 0.000 0.827 42 Q CB 1.387 29.747 28.738 -0.629 0.000 1.386 42 Q HN -0.059 nan 8.270 nan 0.000 0.443 43 Q N 1.990 121.678 119.800 -0.186 0.000 2.431 43 Q HA 0.461 4.801 4.340 -0.000 0.000 0.249 43 Q C -0.869 175.055 176.000 -0.127 0.000 1.025 43 Q CA 0.003 55.730 55.803 -0.127 0.000 0.835 43 Q CB 0.688 29.371 28.738 -0.092 0.000 1.207 43 Q HN 0.580 nan 8.270 nan 0.000 0.490 44 I N 1.032 121.531 120.570 -0.118 0.000 2.406 44 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 44 I C 1.445 177.520 176.117 -0.068 0.000 0.999 44 I CA -0.375 60.865 61.300 -0.100 0.000 1.124 44 I CB 1.918 39.851 38.000 -0.112 0.000 1.289 44 I HN 0.557 nan 8.210 nan 0.000 0.441 45 E N 5.749 125.914 120.200 -0.059 0.000 2.208 45 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 45 E C 0.374 176.950 176.600 -0.040 0.000 0.988 45 E CA 0.920 57.293 56.400 -0.046 0.000 0.828 45 E CB 0.570 30.244 29.700 -0.044 0.000 0.763 45 E HN 0.513 nan 8.360 nan 0.000 0.478 46 K N 0.214 120.589 120.400 -0.042 0.000 2.570 46 K HA 0.238 4.558 4.320 -0.000 0.000 0.256 46 K C -2.220 174.367 176.600 -0.021 0.000 0.939 46 K CA -0.669 55.600 56.287 -0.029 0.000 0.833 46 K CB 1.334 33.811 32.500 -0.038 0.000 1.318 46 K HN 0.045 nan 8.250 nan 0.000 0.433 47 L N 5.050 126.275 121.223 0.004 0.000 2.372 47 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 47 L C -1.724 175.192 176.870 0.076 0.000 0.988 47 L CA -0.171 54.685 54.840 0.027 0.000 0.833 47 L CB 1.349 43.419 42.059 0.019 0.000 1.236 47 L HN 0.746 nan 8.230 nan 0.000 0.410 48 C N 5.714 125.072 119.300 0.097 0.000 2.408 48 C HA 0.734 5.194 4.460 -0.000 0.000 0.321 48 C C -0.120 174.982 174.990 0.186 0.000 1.245 48 C CA -0.957 58.186 59.018 0.208 0.000 1.523 48 C CB 0.843 28.671 27.740 0.147 0.000 2.178 48 C HN 0.765 nan 8.230 nan 0.000 0.488 49 L N 2.246 123.613 121.223 0.241 0.000 2.319 49 L HA 0.926 5.265 4.340 -0.000 0.000 0.267 49 L C 0.162 177.156 176.870 0.208 0.000 1.011 49 L CA -0.083 54.860 54.840 0.172 0.000 0.818 49 L CB 2.019 44.140 42.059 0.104 0.000 1.316 49 L HN 0.679 nan 8.230 nan 0.000 0.432 50 T N -0.318 114.314 114.554 0.130 0.000 2.718 50 T HA 0.704 5.054 4.350 -0.000 0.000 0.306 50 T C -0.893 173.838 174.700 0.052 0.000 1.485 50 T CA 0.287 62.450 62.100 0.104 0.000 0.997 50 T CB 1.658 70.599 68.868 0.122 0.000 1.504 50 T HN 1.302 nan 8.240 nan 0.000 0.497 51 G N -0.300 108.513 108.800 0.022 0.000 2.662 51 G HA2 0.249 4.208 3.960 -0.000 0.000 0.686 51 G HA3 0.249 4.208 3.960 -0.000 0.000 0.686 51 G C 0.828 175.723 174.900 -0.009 0.000 1.271 51 G CA 0.056 45.158 45.100 0.005 0.000 0.816 51 G HN 1.521 nan 8.290 nan 0.000 0.608 52 G N -0.479 108.313 108.800 -0.015 0.000 2.470 52 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 52 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 52 G C 1.084 175.978 174.900 -0.009 0.000 1.121 52 G CA 1.366 46.456 45.100 -0.018 0.000 0.766 52 G HN 0.700 nan 8.290 nan 0.000 0.553 53 N N 0.326 119.025 118.700 -0.001 0.000 2.235 53 N HA 0.231 4.971 4.740 -0.000 0.000 0.209 53 N C 2.039 177.556 175.510 0.012 0.000 1.122 53 N CA 0.499 53.551 53.050 0.004 0.000 0.845 53 N CB 0.666 39.156 38.487 0.005 0.000 1.004 53 N HN 0.254 nan 8.380 nan 0.000 0.499 54 A N 0.815 123.643 122.820 0.013 0.000 1.883 54 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 54 A C 2.289 179.880 177.584 0.012 0.000 1.186 54 A CA 2.018 54.069 52.037 0.022 0.000 0.624 54 A CB -1.082 17.933 19.000 0.025 0.000 0.822 54 A HN 0.310 nan 8.150 nan 0.000 0.444 55 G N -0.592 108.208 108.800 -0.001 0.000 2.442 55 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 55 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 55 G C 1.511 176.411 174.900 0.000 0.000 1.141 55 G CA 1.297 46.393 45.100 -0.006 0.000 0.763 55 G HN 0.342 nan 8.290 nan 0.000 0.554 56 V N 1.034 120.950 119.914 0.005 0.000 2.343 56 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 56 V C 2.785 178.888 176.094 0.015 0.000 1.051 56 V CA 1.662 63.967 62.300 0.008 0.000 1.036 56 V CB -0.341 31.487 31.823 0.009 0.000 0.654 56 V HN 0.415 nan 8.190 nan 0.000 0.451 57 I N 0.208 120.792 120.570 0.023 0.000 2.202 57 I HA -0.198 3.971 4.170 -0.000 0.000 0.242 57 I C 2.681 178.813 176.117 0.025 0.000 1.091 57 I CA 1.358 62.679 61.300 0.034 0.000 1.368 57 I CB -0.625 37.405 38.000 0.050 0.000 1.058 57 I HN 0.278 nan 8.210 nan 0.000 0.410 58 A N 1.389 124.218 122.820 0.016 0.000 1.883 58 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 58 A C 2.115 179.698 177.584 -0.000 0.000 1.186 58 A CA 2.054 54.094 52.037 0.005 0.000 0.624 58 A CB -0.782 18.215 19.000 -0.005 0.000 0.822 58 A HN 0.660 nan 8.150 nan 0.000 0.444 59 E N -1.165 119.035 120.200 -0.001 0.000 2.502 59 E HA 0.004 4.353 4.350 -0.000 0.000 0.194 59 E C 0.377 176.977 176.600 0.000 0.000 1.062 59 E CA 0.501 56.899 56.400 -0.003 0.000 0.867 59 E CB -0.135 29.562 29.700 -0.005 0.000 0.888 59 E HN 0.538 nan 8.360 nan 0.000 0.510 60 N N 1.040 119.744 118.700 0.006 0.000 2.159 60 N HA 0.173 4.913 4.740 -0.000 0.000 0.217 60 N C 0.614 176.129 175.510 0.008 0.000 1.223 60 N CA -0.034 53.021 53.050 0.008 0.000 0.896 60 N CB 0.973 39.469 38.487 0.014 0.000 1.064 60 N HN 0.337 nan 8.380 nan 0.000 0.518 61 I N -0.586 119.988 120.570 0.006 0.000 2.934 61 I HA 0.308 4.478 4.170 -0.000 0.000 0.315 61 I C 0.682 176.793 176.117 -0.010 0.000 0.997 61 I CA -0.720 60.580 61.300 0.000 0.000 1.184 61 I CB 0.736 38.737 38.000 0.002 0.000 1.400 61 I HN -0.193 nan 8.210 nan 0.000 0.549 62 N N 2.386 121.075 118.700 -0.020 0.000 2.322 62 N HA 0.221 4.961 4.740 -0.000 0.000 0.194 62 N C -0.211 175.283 175.510 -0.026 0.000 1.126 62 N CA -0.218 52.818 53.050 -0.023 0.000 0.845 62 N CB -0.226 38.245 38.487 -0.027 0.000 0.976 62 N HN 0.774 nan 8.380 nan 0.000 0.475 63 I N -4.374 116.180 120.570 -0.026 0.000 2.828 63 I HA 0.640 4.810 4.170 -0.000 0.000 0.302 63 I C -2.733 173.373 176.117 -0.020 0.000 1.101 63 I CA -2.673 58.611 61.300 -0.026 0.000 1.031 63 I CB 2.398 40.377 38.000 -0.035 0.000 1.231 63 I HN -0.287 nan 8.210 nan 0.000 0.427 64 P HA 0.321 nan 4.420 nan 0.000 0.271 64 P C -0.812 176.481 177.300 -0.012 0.000 1.220 64 P CA 0.075 63.164 63.100 -0.017 0.000 0.768 64 P CB 1.333 33.022 31.700 -0.019 0.000 0.848 65 A N 3.448 126.261 122.820 -0.011 0.000 2.384 65 A HA 0.579 4.899 4.320 -0.000 0.000 0.312 65 A C -0.677 176.897 177.584 -0.017 0.000 1.113 65 A CA -0.632 51.408 52.037 0.004 0.000 0.779 65 A CB 1.237 20.248 19.000 0.017 0.000 1.307 65 A HN 0.464 nan 8.150 nan 0.000 0.436 66 Q N 0.539 120.345 119.800 0.010 0.000 2.290 66 Q HA 0.637 4.976 4.340 -0.000 0.000 0.259 66 Q C -0.978 174.923 176.000 -0.165 0.000 0.941 66 Q CA 0.265 56.001 55.803 -0.111 0.000 0.912 66 Q CB 1.618 30.340 28.738 -0.026 0.000 1.244 66 Q HN 0.595 nan 8.270 nan 0.000 0.441 67 I N 3.336 123.682 120.570 -0.373 0.000 2.377 67 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 67 I C -0.762 175.043 176.117 -0.519 0.000 0.987 67 I CA -0.627 60.523 61.300 -0.250 0.000 1.185 67 I CB 0.682 38.602 38.000 -0.134 0.000 1.341 67 I HN 0.435 nan 8.210 nan 0.000 0.455 68 F N 4.277 124.221 119.950 -0.010 0.000 2.579 68 F HA 0.488 5.015 4.527 -0.001 0.000 0.324 68 F C 0.109 175.892 175.800 -0.027 0.000 1.058 68 F CA -1.115 56.879 58.000 -0.009 0.000 0.944 68 F CB 1.294 40.297 39.000 0.005 0.000 1.245 68 F HN -0.035 nan 8.300 nan 0.000 0.477 69 V N 2.214 122.218 119.914 0.151 0.000 2.521 69 V HA 0.001 4.121 4.120 -0.000 0.000 0.286 69 V C 1.304 177.414 176.094 0.027 0.000 1.034 69 V CA -0.073 62.241 62.300 0.022 0.000 1.045 69 V CB 1.010 32.842 31.823 0.015 0.000 0.974 69 V HN 0.870 nan 8.190 nan 0.000 0.480 70 E N 4.066 124.220 120.200 -0.076 0.000 2.097 70 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 70 E C 1.762 178.432 176.600 0.118 0.000 1.000 70 E CA 1.917 58.308 56.400 -0.015 0.000 0.804 70 E CB -0.017 29.641 29.700 -0.069 0.000 0.740 70 E HN 0.673 nan 8.360 nan 0.000 0.454 71 F N 1.907 121.901 119.950 0.074 0.000 2.102 71 F HA -0.161 4.365 4.527 -0.000 0.000 0.298 71 F C 2.313 178.133 175.800 0.033 0.000 1.105 71 F CA 1.182 59.201 58.000 0.031 0.000 1.239 71 F CB -1.011 38.054 39.000 0.108 0.000 0.991 71 F HN 0.070 nan 8.300 nan 0.000 0.474 72 D N -0.070 120.482 120.400 0.254 0.000 2.149 72 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 72 D C 2.367 178.723 176.300 0.092 0.000 0.972 72 D CA 1.275 55.376 54.000 0.169 0.000 0.835 72 D CB -0.441 40.456 40.800 0.161 0.000 0.966 72 D HN 0.216 nan 8.370 nan 0.000 0.476 73 A N 1.453 124.323 122.820 0.083 0.000 1.877 73 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 73 A C 2.367 179.940 177.584 -0.019 0.000 1.186 73 A CA 2.224 54.270 52.037 0.015 0.000 0.620 73 A CB -0.771 18.249 19.000 0.033 0.000 0.822 73 A HN 0.226 nan 8.150 nan 0.000 0.443 74 A N -0.806 122.015 122.820 0.002 0.000 1.883 74 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 74 A C 2.505 179.924 177.584 -0.275 0.000 1.186 74 A CA 2.367 54.351 52.037 -0.087 0.000 0.624 74 A CB -1.123 17.878 19.000 0.002 0.000 0.822 74 A HN 0.575 nan 8.150 nan 0.000 0.444 75 S N -1.268 114.306 115.700 -0.211 0.000 2.359 75 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 75 S C 2.263 176.678 174.600 -0.310 0.000 1.035 75 S CA 2.022 60.020 58.200 -0.337 0.000 1.018 75 S CB -0.362 62.848 63.200 0.018 0.000 0.876 75 S HN 0.593 nan 8.310 nan 0.000 0.448 76 Q N 0.719 120.428 119.800 -0.151 0.000 2.030 76 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 76 Q C 2.136 178.042 176.000 -0.158 0.000 0.986 76 Q CA 2.259 57.988 55.803 -0.123 0.000 0.843 76 Q CB -1.337 27.370 28.738 -0.052 0.000 0.904 76 Q HN 0.559 nan 8.270 nan 0.000 0.420 77 G N 0.322 109.044 108.800 -0.130 0.000 2.422 77 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 77 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 77 G C 1.327 176.120 174.900 -0.178 0.000 1.146 77 G CA 0.901 45.941 45.100 -0.100 0.000 0.769 77 G HN 0.398 nan 8.290 nan 0.000 0.547 78 L N 1.596 122.643 121.223 -0.294 0.000 2.056 78 L HA 0.183 4.522 4.340 -0.000 0.000 0.207 78 L C 2.771 179.428 176.870 -0.354 0.000 1.078 78 L CA 2.266 56.877 54.840 -0.381 0.000 0.749 78 L CB -1.051 40.629 42.059 -0.632 0.000 0.901 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 G N -0.527 108.051 108.800 -0.370 0.000 2.448 79 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 79 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 79 G C 1.620 176.394 174.900 -0.210 0.000 1.127 79 G CA 1.139 46.053 45.100 -0.310 0.000 0.766 79 G HN 0.486 nan 8.290 nan 0.000 0.552 80 I N -0.073 120.370 120.570 -0.212 0.000 2.333 80 I HA 0.013 4.183 4.170 -0.000 0.000 0.246 80 I C 2.536 178.561 176.117 -0.153 0.000 1.106 80 I CA 0.407 61.584 61.300 -0.204 0.000 1.411 80 I CB -0.083 37.746 38.000 -0.284 0.000 1.082 80 I HN 0.088 nan 8.210 nan 0.000 0.420 81 L N 0.241 121.378 121.223 -0.142 0.000 2.265 81 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 81 L C 2.329 179.151 176.870 -0.080 0.000 1.117 81 L CA 1.069 55.848 54.840 -0.101 0.000 0.782 81 L CB -0.272 41.719 42.059 -0.113 0.000 0.914 81 L HN 0.290 nan 8.230 nan 0.000 0.441 82 L N -1.023 120.135 121.223 -0.110 0.000 2.022 82 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 82 L C 2.645 179.517 176.870 0.002 0.000 1.076 82 L CA 0.777 55.597 54.840 -0.034 0.000 0.749 82 L CB -0.524 41.453 42.059 -0.137 0.000 0.903 82 L HN 0.063 nan 8.230 nan 0.000 0.439 83 K N 0.615 120.989 120.400 -0.044 0.000 2.089 83 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 83 K C 1.853 178.422 176.600 -0.053 0.000 1.048 83 K CA 1.678 57.939 56.287 -0.043 0.000 0.926 83 K CB -0.477 31.988 32.500 -0.059 0.000 0.714 83 K HN 0.468 nan 8.250 nan 0.000 0.448 84 E N 0.973 121.138 120.200 -0.059 0.000 2.007 84 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 84 E C 1.725 178.296 176.600 -0.048 0.000 0.999 84 E CA 0.938 57.306 56.400 -0.052 0.000 0.811 84 E CB -0.179 29.492 29.700 -0.048 0.000 0.762 84 E HN 0.380 nan 8.360 nan 0.000 0.450 85 Q N -0.222 119.561 119.800 -0.027 0.000 2.476 85 Q HA 0.010 4.350 4.340 -0.000 0.000 0.215 85 Q C 0.651 176.525 176.000 -0.210 0.000 0.966 85 Q CA 0.417 56.198 55.803 -0.037 0.000 0.976 85 Q CB 0.076 28.857 28.738 0.072 0.000 0.988 85 Q HN 0.524 nan 8.270 nan 0.000 0.526 86 G N 0.575 109.259 108.800 -0.193 0.000 2.179 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 86 G C -0.208 174.497 174.900 -0.325 0.000 0.977 86 G CA -0.216 44.725 45.100 -0.264 0.000 0.641 86 G HN 0.522 nan 8.290 nan 0.000 0.533 87 H N 0.793 119.859 119.070 -0.007 0.000 2.761 87 H HA 0.462 5.018 4.556 -0.000 0.000 0.284 87 H C -0.817 174.490 175.328 -0.035 0.000 1.105 87 H CA -0.148 55.891 56.048 -0.015 0.000 1.352 87 H CB 1.441 31.161 29.762 -0.069 0.000 1.423 87 H HN 0.269 nan 8.280 nan 0.000 0.464 88 D N 5.064 125.512 120.400 0.080 0.000 2.460 88 D HA 0.279 4.918 4.640 -0.000 0.000 0.232 88 D C -0.789 175.562 176.300 0.086 0.000 1.079 88 D CA -0.479 53.562 54.000 0.068 0.000 0.864 88 D CB 0.258 41.085 40.800 0.045 0.000 1.048 88 D HN 0.372 nan 8.370 nan 0.000 0.523 89 L N 2.896 124.187 121.223 0.113 0.000 2.362 89 L HA 0.597 4.936 4.340 -0.000 0.000 0.275 89 L C 1.415 178.370 176.870 0.141 0.000 0.998 89 L CA -1.095 53.825 54.840 0.134 0.000 0.820 89 L CB 1.976 44.125 42.059 0.150 0.000 1.270 89 L HN 0.396 nan 8.230 nan 0.000 0.415 90 A N 1.893 124.769 122.820 0.094 0.000 2.019 90 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 90 A C 0.354 177.928 177.584 -0.017 0.000 1.164 90 A CA 1.854 53.915 52.037 0.041 0.000 0.644 90 A CB -0.608 18.417 19.000 0.041 0.000 0.805 90 A HN 0.919 nan 8.150 nan 0.000 0.449 91 D N -4.857 115.559 120.400 0.028 0.000 2.764 91 D HA 0.470 5.110 4.640 -0.000 0.000 0.293 91 D C -0.651 175.711 176.300 0.104 0.000 1.287 91 D CA -0.271 53.678 54.000 -0.085 0.000 0.768 91 D CB 0.220 41.016 40.800 -0.006 0.000 1.288 91 D HN 0.524 nan 8.370 nan 0.000 0.426 92 Y N -3.090 117.343 120.300 0.223 0.000 2.810 92 Y HA 0.577 5.127 4.550 -0.001 0.000 0.355 92 Y C -2.065 174.001 175.900 0.277 0.000 1.211 92 Y CA -1.520 56.708 58.100 0.213 0.000 1.112 92 Y CB 0.352 38.860 38.460 0.080 0.000 1.383 92 Y HN 0.447 nan 8.280 nan 0.000 0.458 93 I N 3.331 124.190 120.570 0.482 0.000 2.377 93 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 93 I C -0.674 175.615 176.117 0.286 0.000 0.987 93 I CA -0.959 60.524 61.300 0.306 0.000 1.185 93 I CB 1.010 39.106 38.000 0.159 0.000 1.341 93 I HN 0.691 nan 8.210 nan 0.000 0.455 94 F N 3.866 123.907 119.950 0.152 0.000 2.520 94 F HA 0.897 5.424 4.527 -0.000 0.000 0.322 94 F C -0.370 175.452 175.800 0.038 0.000 1.103 94 F CA -1.117 56.886 58.000 0.005 0.000 0.926 94 F CB 1.496 40.488 39.000 -0.013 0.000 1.154 94 F HN 0.427 nan 8.300 nan 0.000 0.453 95 A N 3.153 126.057 122.820 0.139 0.000 2.273 95 A HA 0.461 4.781 4.320 -0.000 0.000 0.315 95 A C -1.010 176.769 177.584 0.324 0.000 1.256 95 A CA -0.743 51.391 52.037 0.161 0.000 0.851 95 A CB 0.444 19.538 19.000 0.156 0.000 1.172 95 A HN 0.765 nan 8.150 nan 0.000 0.508 96 N N 2.881 121.771 118.700 0.317 0.000 2.558 96 N HA 0.258 4.998 4.740 -0.000 0.000 0.233 96 N C -0.847 174.795 175.510 0.219 0.000 1.038 96 N CA -0.179 53.057 53.050 0.310 0.000 0.934 96 N CB 0.972 39.661 38.487 0.338 0.000 1.175 96 N HN 0.258 nan 8.380 nan 0.000 0.512 97 V N 3.579 123.631 119.914 0.230 0.000 2.223 97 V HA 0.380 4.499 4.120 -0.000 0.000 0.249 97 V C 1.333 177.427 176.094 -0.000 0.000 1.233 97 V CA -0.316 62.035 62.300 0.084 0.000 1.131 97 V CB 0.003 31.801 31.823 -0.042 0.000 1.298 97 V HN 0.642 nan 8.190 nan 0.000 0.498 98 G N 2.716 111.524 108.800 0.013 0.000 3.365 98 G HA2 0.172 4.131 3.960 -0.000 0.000 0.185 98 G HA3 0.172 4.131 3.960 -0.000 0.000 0.185 98 G C 1.093 175.969 174.900 -0.041 0.000 1.565 98 G CA 0.637 45.721 45.100 -0.027 0.000 0.984 98 G HN 0.379 nan 8.290 nan 0.000 0.604 99 T N 0.309 114.846 114.554 -0.028 0.000 2.708 99 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 99 T C 1.232 175.926 174.700 -0.011 0.000 1.037 99 T CA 1.480 63.565 62.100 -0.026 0.000 1.146 99 T CB -0.409 68.448 68.868 -0.018 0.000 0.865 99 T HN 0.616 nan 8.240 nan 0.000 0.435 100 G N -0.199 108.606 108.800 0.008 0.000 3.075 100 G HA2 0.568 4.528 3.960 -0.000 0.000 0.253 100 G HA3 0.568 4.528 3.960 -0.000 0.000 0.253 100 G C -1.220 173.696 174.900 0.027 0.000 1.353 100 G CA -0.498 44.610 45.100 0.014 0.000 1.051 100 G HN 0.145 nan 8.290 nan 0.000 0.553 101 T N 0.075 114.646 114.554 0.029 0.000 2.812 101 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 101 T C -0.493 174.219 174.700 0.021 0.000 0.990 101 T CA -0.271 61.855 62.100 0.044 0.000 0.960 101 T CB 1.470 70.367 68.868 0.047 0.000 0.948 101 T HN 0.527 nan 8.240 nan 0.000 0.438 102 S N 3.014 118.733 115.700 0.032 0.000 2.472 102 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 102 S C -0.894 173.579 174.600 -0.212 0.000 1.099 102 S CA -0.768 57.375 58.200 -0.096 0.000 1.077 102 S CB 0.287 63.507 63.200 0.033 0.000 1.031 102 S HN 0.544 nan 8.310 nan 0.000 0.487 103 L N 5.752 126.699 121.223 -0.460 0.000 2.313 103 L HA 0.607 4.946 4.340 -0.000 0.000 0.283 103 L C -0.316 176.045 176.870 -0.849 0.000 1.013 103 L CA -0.711 53.855 54.840 -0.456 0.000 0.816 103 L CB 1.422 43.338 42.059 -0.239 0.000 1.236 103 L HN 0.656 nan 8.230 nan 0.000 0.419 104 H N 2.169 120.857 119.070 -0.637 0.000 2.768 104 H HA 0.277 4.833 4.556 -0.000 0.000 0.371 104 H C -1.621 173.434 175.328 -0.454 0.000 1.151 104 H CA -0.623 54.981 56.048 -0.741 0.000 1.165 104 H CB 3.012 31.927 29.762 -1.412 0.000 1.722 104 H HN 0.438 nan 8.280 nan 0.000 0.543 105 Y N 2.922 123.019 120.300 -0.337 0.000 2.356 105 Y HA 0.259 4.809 4.550 -0.000 0.000 0.334 105 Y C -1.577 174.277 175.900 -0.078 0.000 0.958 105 Y CA -1.584 56.358 58.100 -0.262 0.000 1.196 105 Y CB 0.353 38.431 38.460 -0.638 0.000 1.137 105 Y HN 0.447 nan 8.280 nan 0.000 0.485 106 F N 7.861 127.474 119.950 -0.561 0.000 2.371 106 F HA 0.266 4.793 4.527 -0.001 0.000 0.363 106 F C 0.763 175.934 175.800 -1.050 0.000 1.122 106 F CA -1.071 56.539 58.000 -0.651 0.000 1.129 106 F CB 0.644 39.283 39.000 -0.601 0.000 1.173 106 F HN 0.646 nan 8.300 nan 0.000 0.489 107 D N 2.763 122.316 120.400 -1.413 0.000 2.349 107 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 107 D C 1.580 177.366 176.300 -0.857 0.000 1.029 107 D CA 0.808 54.161 54.000 -1.078 0.000 0.879 107 D CB 0.135 40.555 40.800 -0.633 0.000 0.906 107 D HN 0.827 nan 8.370 nan 0.000 0.528 108 G N -0.318 107.609 108.800 -1.455 0.000 2.307 108 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.210 108 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.210 108 G C 1.059 175.448 174.900 -0.852 0.000 1.005 108 G CA 0.284 44.833 45.100 -0.919 0.000 0.634 108 G HN 0.403 nan 8.290 nan 0.000 0.496 109 Q N -0.113 119.164 119.800 -0.872 0.000 2.530 109 Q HA 0.418 4.758 4.340 -0.000 0.000 0.198 109 Q C 1.427 177.228 176.000 -0.332 0.000 0.956 109 Q CA 1.101 56.649 55.803 -0.424 0.000 0.870 109 Q CB 0.572 29.157 28.738 -0.255 0.000 1.050 109 Q HN 0.732 nan 8.270 nan 0.000 0.604 110 S N 0.005 115.479 115.700 -0.377 0.000 2.704 110 S HA 0.479 4.949 4.470 -0.000 0.000 0.296 110 S C -0.915 173.669 174.600 -0.027 0.000 1.138 110 S CA -0.990 57.186 58.200 -0.039 0.000 0.875 110 S CB 1.700 64.903 63.200 0.005 0.000 1.151 110 S HN 0.185 nan 8.310 nan 0.000 0.500 111 Q N 0.525 120.449 119.800 0.207 0.000 2.212 111 Q HA 0.719 5.059 4.340 -0.000 0.000 0.238 111 Q C -0.555 175.486 176.000 0.068 0.000 0.955 111 Q CA -0.570 55.352 55.803 0.199 0.000 0.906 111 Q CB 0.889 29.844 28.738 0.362 0.000 1.215 111 Q HN 0.783 nan 8.270 nan 0.000 0.478 112 R N 0.483 120.989 120.500 0.009 0.000 2.515 112 R HA 0.380 4.719 4.340 -0.000 0.000 0.278 112 R C -1.343 174.889 176.300 -0.113 0.000 1.107 112 R CA -0.704 55.379 56.100 -0.029 0.000 0.945 112 R CB 1.532 31.792 30.300 -0.066 0.000 1.219 112 R HN 0.864 nan 8.270 nan 0.000 0.434 113 R N 2.897 123.297 120.500 -0.166 0.000 2.389 113 R HA 0.159 4.498 4.340 -0.000 0.000 0.295 113 R C 0.573 176.667 176.300 -0.344 0.000 1.075 113 R CA 0.098 55.920 56.100 -0.463 0.000 1.005 113 R CB 0.892 30.817 30.300 -0.625 0.000 0.987 113 R HN 0.531 nan 8.270 nan 0.000 0.452 114 V N 0.716 120.395 119.914 -0.391 0.000 3.432 114 V HA 0.552 4.671 4.120 -0.000 0.000 0.298 114 V C 0.317 176.324 176.094 -0.144 0.000 1.464 114 V CA 0.442 62.607 62.300 -0.225 0.000 1.046 114 V CB 0.498 32.131 31.823 -0.316 0.000 0.887 114 V HN 0.786 nan 8.190 nan 0.000 0.441 115 G N -1.427 107.228 108.800 -0.242 0.000 2.523 115 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 115 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 115 G C -0.814 173.965 174.900 -0.201 0.000 1.450 115 G CA -0.072 44.932 45.100 -0.160 0.000 0.790 115 G HN 1.066 nan 8.290 nan 0.000 0.496 116 G N -1.035 107.700 108.800 -0.110 0.000 2.733 116 G HA2 0.661 4.620 3.960 -0.000 0.000 0.297 116 G HA3 0.661 4.620 3.960 -0.000 0.000 0.297 116 G C -2.074 172.807 174.900 -0.032 0.000 1.452 116 G CA -0.309 44.742 45.100 -0.082 0.000 0.940 116 G HN 1.390 nan 8.290 nan 0.000 0.547 117 I N 0.697 121.259 120.570 -0.014 0.000 2.894 117 I HA 0.735 4.904 4.170 -0.000 0.000 0.302 117 I C 0.986 177.106 176.117 0.005 0.000 1.188 117 I CA -0.541 60.759 61.300 -0.000 0.000 1.014 117 I CB 2.302 40.306 38.000 0.007 0.000 1.242 117 I HN 0.684 nan 8.210 nan 0.000 0.430 118 G N 2.971 111.773 108.800 0.004 0.000 2.848 118 G HA2 0.018 3.978 3.960 -0.000 0.000 0.208 118 G HA3 0.018 3.978 3.960 -0.000 0.000 0.208 118 G C 0.290 175.190 174.900 0.000 0.000 1.152 118 G CA 0.742 45.843 45.100 0.003 0.000 0.789 118 G HN 0.769 nan 8.290 nan 0.000 0.531 119 T N -1.339 113.216 114.554 0.001 0.000 2.729 119 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 119 T C 0.391 175.086 174.700 -0.009 0.000 0.928 119 T CA -0.028 62.070 62.100 -0.003 0.000 1.045 119 T CB 2.005 70.873 68.868 0.000 0.000 0.902 119 T HN 0.402 nan 8.240 nan 0.000 0.500 120 G N 1.696 110.484 108.800 -0.020 0.000 2.529 120 G HA2 0.529 4.488 3.960 -0.000 0.000 0.238 120 G HA3 0.529 4.488 3.960 -0.000 0.000 0.238 120 G C 0.706 175.578 174.900 -0.047 0.000 1.207 120 G CA -0.105 44.970 45.100 -0.042 0.000 0.928 120 G HN 0.779 nan 8.290 nan 0.000 0.495 121 G N -0.031 108.734 108.800 -0.058 0.000 2.422 121 G HA2 0.227 4.187 3.960 -0.000 0.000 0.218 121 G HA3 0.227 4.187 3.960 -0.000 0.000 0.218 121 G C 1.701 176.601 174.900 0.001 0.000 1.140 121 G CA 1.872 46.952 45.100 -0.034 0.000 0.775 121 G HN 1.304 nan 8.290 nan 0.000 0.545 122 G N 0.636 109.430 108.800 -0.011 0.000 2.418 122 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 122 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 122 G C 1.741 176.648 174.900 0.012 0.000 1.158 122 G CA 1.035 46.135 45.100 -0.001 0.000 0.771 122 G HN 0.430 nan 8.290 nan 0.000 0.545 123 M N 0.037 119.640 119.600 0.006 0.000 2.132 123 M HA 0.070 4.550 4.480 -0.000 0.000 0.263 123 M C 2.462 178.775 176.300 0.023 0.000 1.065 123 M CA 1.259 56.565 55.300 0.009 0.000 1.122 123 M CB -0.206 32.394 32.600 -0.000 0.000 1.365 123 M HN 0.217 nan 8.290 nan 0.000 0.411 124 I N 0.191 120.774 120.570 0.022 0.000 2.151 124 I HA -0.377 3.792 4.170 -0.000 0.000 0.243 124 I C 2.424 178.576 176.117 0.059 0.000 1.080 124 I CA 1.707 63.025 61.300 0.031 0.000 1.339 124 I CB -0.585 37.428 38.000 0.022 0.000 1.039 124 I HN 0.477 nan 8.210 nan 0.000 0.409 125 Q N 0.213 120.064 119.800 0.085 0.000 2.046 125 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 125 Q C 2.369 178.433 176.000 0.106 0.000 0.975 125 Q CA 1.610 57.479 55.803 0.111 0.000 0.836 125 Q CB -0.389 28.419 28.738 0.116 0.000 0.896 125 Q HN 0.636 nan 8.270 nan 0.000 0.428 126 G N 0.995 109.840 108.800 0.075 0.000 2.414 126 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 126 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 126 G C 1.348 176.313 174.900 0.109 0.000 1.188 126 G CA 0.449 45.600 45.100 0.085 0.000 0.783 126 G HN 0.217 nan 8.290 nan 0.000 0.537 127 L N 1.737 122.996 121.223 0.061 0.000 2.156 127 L HA 0.238 4.578 4.340 -0.000 0.000 0.208 127 L C 2.728 179.627 176.870 0.047 0.000 1.095 127 L CA 1.944 56.806 54.840 0.035 0.000 0.770 127 L CB -0.987 41.074 42.059 0.003 0.000 0.914 127 L HN 0.172 nan 8.230 nan 0.000 0.439 128 G N -1.447 107.392 108.800 0.066 0.000 2.440 128 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.218 128 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.218 128 G C 1.587 176.527 174.900 0.068 0.000 1.154 128 G CA 1.029 46.163 45.100 0.057 0.000 0.767 128 G HN 0.520 nan 8.290 nan 0.000 0.552 129 Y N 1.234 121.537 120.300 0.004 0.000 2.163 129 Y HA 0.011 4.561 4.550 -0.000 0.000 0.288 129 Y C 2.533 178.433 175.900 0.001 0.000 1.136 129 Y CA 1.258 59.361 58.100 0.005 0.000 1.147 129 Y CB -0.306 38.159 38.460 0.008 0.000 0.987 129 Y HN 0.094 nan 8.280 nan 0.000 0.509 130 L N -0.164 121.029 121.223 -0.050 0.000 2.261 130 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 130 L C 1.797 178.574 176.870 -0.155 0.000 1.114 130 L CA 1.033 55.794 54.840 -0.132 0.000 0.777 130 L CB -0.413 41.639 42.059 -0.012 0.000 0.910 130 L HN 0.328 nan 8.230 nan 0.000 0.440 131 L N -1.612 119.545 121.223 -0.110 0.000 2.616 131 L HA 0.081 4.421 4.340 -0.000 0.000 0.229 131 L C 1.519 178.342 176.870 -0.078 0.000 1.110 131 L CA 0.412 55.208 54.840 -0.073 0.000 0.884 131 L CB 0.237 42.286 42.059 -0.017 0.000 1.115 131 L HN 0.279 nan 8.230 nan 0.000 0.481 132 S N -3.134 112.488 115.700 -0.129 0.000 2.800 132 S HA 0.068 4.537 4.470 -0.000 0.000 0.266 132 S C 0.716 175.224 174.600 -0.152 0.000 1.029 132 S CA -0.375 57.766 58.200 -0.100 0.000 1.302 132 S CB 0.424 63.598 63.200 -0.042 0.000 1.212 132 S HN 0.289 nan 8.310 nan 0.000 0.683 133 Q N 0.210 119.801 119.800 -0.350 0.000 2.393 133 Q HA -0.156 4.184 4.340 -0.000 0.000 0.235 133 Q C -0.643 175.324 176.000 -0.056 0.000 0.823 133 Q CA 1.207 56.739 55.803 -0.451 0.000 1.284 133 Q CB -1.564 27.033 28.738 -0.236 0.000 1.669 133 Q HN 0.744 nan 8.270 nan 0.000 0.597 134 I N 1.053 121.645 120.570 0.037 0.000 2.352 134 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 134 I C 1.726 178.003 176.117 0.266 0.000 1.036 134 I CA 0.488 61.867 61.300 0.131 0.000 1.336 134 I CB 1.111 39.145 38.000 0.056 0.000 1.407 134 I HN 0.187 nan 8.210 nan 0.000 0.497 135 T N 0.373 115.060 114.554 0.221 0.000 3.021 135 T HA -0.021 4.328 4.350 -0.000 0.000 0.245 135 T C 0.775 175.538 174.700 0.104 0.000 1.028 135 T CA -0.083 62.105 62.100 0.147 0.000 1.139 135 T CB 0.027 68.934 68.868 0.066 0.000 0.884 135 T HN 0.546 nan 8.240 nan 0.000 0.457 136 D N 0.607 121.062 120.400 0.092 0.000 2.434 136 D HA -0.044 4.596 4.640 -0.000 0.000 0.252 136 D C 0.584 176.946 176.300 0.104 0.000 1.185 136 D CA -0.200 53.855 54.000 0.092 0.000 0.886 136 D CB 0.547 41.387 40.800 0.067 0.000 1.148 136 D HN 0.264 nan 8.370 nan 0.000 0.483 137 Y N 5.614 125.928 120.300 0.025 0.000 2.053 137 Y HA -0.297 4.253 4.550 -0.000 0.000 0.277 137 Y C 1.958 177.873 175.900 0.024 0.000 1.159 137 Y CA 1.924 60.038 58.100 0.023 0.000 1.125 137 Y CB -0.007 38.464 38.460 0.020 0.000 0.969 137 Y HN 0.368 nan 8.280 nan 0.000 0.492 138 K N 0.320 120.746 120.400 0.043 0.000 2.074 138 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 138 K C 2.304 178.843 176.600 -0.102 0.000 1.048 138 K CA 1.869 58.129 56.287 -0.045 0.000 0.926 138 K CB -0.505 32.033 32.500 0.063 0.000 0.713 138 K HN 0.528 nan 8.250 nan 0.000 0.444 139 Q N -0.040 119.731 119.800 -0.049 0.000 2.020 139 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 139 Q C 2.061 178.016 176.000 -0.075 0.000 0.982 139 Q CA 1.520 57.300 55.803 -0.038 0.000 0.838 139 Q CB -0.167 28.572 28.738 0.002 0.000 0.899 139 Q HN 0.247 nan 8.270 nan 0.000 0.423 140 L N 0.380 121.544 121.223 -0.099 0.000 1.989 140 L HA -0.215 4.124 4.340 -0.000 0.000 0.211 140 L C 2.486 179.253 176.870 -0.173 0.000 1.071 140 L CA 2.583 57.357 54.840 -0.110 0.000 0.749 140 L CB -0.869 41.132 42.059 -0.095 0.000 0.890 140 L HN 0.445 nan 8.230 nan 0.000 0.431 141 T N -4.262 110.103 114.554 -0.315 0.000 2.821 141 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 141 T C 1.674 176.260 174.700 -0.191 0.000 1.046 141 T CA 1.156 63.077 62.100 -0.299 0.000 1.139 141 T CB -0.646 67.940 68.868 -0.472 0.000 0.871 141 T HN 0.325 nan 8.240 nan 0.000 0.454 142 D N 1.017 121.321 120.400 -0.160 0.000 2.097 142 D HA -0.030 4.609 4.640 -0.000 0.000 0.195 142 D C 1.959 178.196 176.300 -0.104 0.000 0.989 142 D CA 1.112 55.041 54.000 -0.118 0.000 0.827 142 D CB -0.469 40.289 40.800 -0.070 0.000 0.966 142 D HN 0.298 nan 8.370 nan 0.000 0.456 143 M N 0.941 120.499 119.600 -0.071 0.000 2.195 143 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 143 M C 1.736 178.011 176.300 -0.043 0.000 1.066 143 M CA 1.359 56.637 55.300 -0.036 0.000 1.089 143 M CB -0.235 32.350 32.600 -0.025 0.000 1.377 143 M HN -0.006 nan 8.290 nan 0.000 0.411 144 A N -1.070 121.704 122.820 -0.077 0.000 2.072 144 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 144 A C 1.902 179.425 177.584 -0.101 0.000 1.156 144 A CA 0.758 52.752 52.037 -0.073 0.000 0.701 144 A CB -0.478 18.474 19.000 -0.079 0.000 0.816 144 A HN 0.564 nan 8.150 nan 0.000 0.458 145 Q N 0.177 119.872 119.800 -0.175 0.000 2.152 145 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 145 Q C 0.757 176.594 176.000 -0.273 0.000 0.985 145 Q CA 1.381 57.019 55.803 -0.275 0.000 0.863 145 Q CB -0.498 27.975 28.738 -0.442 0.000 0.904 145 Q HN 0.788 nan 8.270 nan 0.000 0.422 146 H N -0.603 118.452 119.070 -0.025 0.000 2.519 146 H HA 0.350 4.906 4.556 -0.001 0.000 0.289 146 H C 0.510 175.827 175.328 -0.019 0.000 1.040 146 H CA 0.286 56.322 56.048 -0.020 0.000 1.165 146 H CB -0.182 29.570 29.762 -0.017 0.000 1.462 146 H HN 0.083 nan 8.280 nan 0.000 0.555 147 G N -0.003 108.832 108.800 0.058 0.000 2.476 147 G HA2 0.151 4.111 3.960 -0.000 0.000 0.286 147 G HA3 0.151 4.111 3.960 -0.000 0.000 0.286 147 G C -0.548 174.363 174.900 0.018 0.000 1.177 147 G CA -0.337 44.783 45.100 0.033 0.000 0.870 147 G HN 0.128 nan 8.290 nan 0.000 0.528 148 D N -0.222 120.186 120.400 0.014 0.000 2.256 148 D HA 0.284 4.923 4.640 -0.000 0.000 0.240 148 D C 0.934 177.228 176.300 -0.009 0.000 1.062 148 D CA -0.563 53.440 54.000 0.005 0.000 0.832 148 D CB 1.588 42.393 40.800 0.008 0.000 1.135 148 D HN 0.321 nan 8.370 nan 0.000 0.484 149 R N 2.455 122.940 120.500 -0.025 0.000 2.334 149 R HA 0.134 4.474 4.340 -0.000 0.000 0.216 149 R C 1.574 177.863 176.300 -0.018 0.000 0.905 149 R CA -0.230 55.837 56.100 -0.055 0.000 1.064 149 R CB 0.313 30.555 30.300 -0.097 0.000 1.046 149 R HN 0.394 nan 8.270 nan 0.000 0.508 150 N N 0.769 119.481 118.700 0.019 0.000 2.137 150 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 150 N C 1.521 177.026 175.510 -0.007 0.000 1.017 150 N CA 2.161 55.261 53.050 0.084 0.000 0.859 150 N CB 0.026 38.564 38.487 0.085 0.000 1.002 150 N HN 0.303 nan 8.380 nan 0.000 0.428 151 T N -2.304 112.160 114.554 -0.150 0.000 3.113 151 T HA 0.190 4.539 4.350 -0.000 0.000 0.256 151 T C 1.895 176.523 174.700 -0.120 0.000 1.131 151 T CA 0.189 62.008 62.100 -0.467 0.000 1.074 151 T CB 0.043 68.742 68.868 -0.281 0.000 0.944 151 T HN 0.110 nan 8.240 nan 0.000 0.516 152 I N 0.200 120.774 120.570 0.006 0.000 2.947 152 I HA 0.230 4.399 4.170 -0.000 0.000 0.263 152 I C 0.113 176.212 176.117 -0.029 0.000 1.130 152 I CA -0.042 61.248 61.300 -0.016 0.000 1.448 152 I CB 0.202 38.106 38.000 -0.160 0.000 1.222 152 I HN 0.109 nan 8.210 nan 0.000 0.453 153 D N 2.023 122.401 120.400 -0.037 0.000 2.210 153 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 153 D C -0.697 175.625 176.300 0.036 0.000 1.062 153 D CA -0.284 53.692 54.000 -0.040 0.000 0.891 153 D CB 2.553 43.292 40.800 -0.103 0.000 1.186 153 D HN -0.165 nan 8.370 nan 0.000 0.432 154 L N 2.710 123.907 121.223 -0.042 0.000 2.260 154 L HA 0.233 4.573 4.340 -0.000 0.000 0.289 154 L C -0.329 176.531 176.870 -0.017 0.000 1.057 154 L CA -0.220 54.538 54.840 -0.136 0.000 0.811 154 L CB 0.227 42.212 42.059 -0.125 0.000 1.184 154 L HN 0.060 nan 8.230 nan 0.000 0.429 155 K N 3.621 124.017 120.400 -0.008 0.000 2.139 155 K HA 0.336 4.655 4.320 -0.000 0.000 0.243 155 K C 0.969 177.504 176.600 -0.108 0.000 0.983 155 K CA -0.692 55.491 56.287 -0.173 0.000 0.890 155 K CB 1.540 33.760 32.500 -0.468 0.000 1.090 155 K HN 0.403 nan 8.250 nan 0.000 0.445 156 V N 1.772 121.639 119.914 -0.077 0.000 2.407 156 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 156 V C 2.447 178.516 176.094 -0.042 0.000 1.055 156 V CA 2.235 64.513 62.300 -0.037 0.000 1.049 156 V CB -0.723 31.081 31.823 -0.031 0.000 0.662 156 V HN 0.752 nan 8.190 nan 0.000 0.455 157 R N 0.061 120.499 120.500 -0.103 0.000 2.096 157 R HA -0.196 4.143 4.340 -0.000 0.000 0.235 157 R C 2.034 178.340 176.300 0.010 0.000 1.127 157 R CA 2.253 58.308 56.100 -0.076 0.000 0.968 157 R CB -0.966 29.255 30.300 -0.132 0.000 0.861 157 R HN 0.580 nan 8.270 nan 0.000 0.440 158 H N 0.080 119.154 119.070 0.007 0.000 2.518 158 H HA 0.094 4.650 4.556 -0.001 0.000 0.289 158 H C 0.615 175.961 175.328 0.030 0.000 1.051 158 H CA 0.450 56.514 56.048 0.027 0.000 1.280 158 H CB 0.040 29.766 29.762 -0.060 0.000 1.380 158 H HN 0.177 nan 8.280 nan 0.000 0.566 169 G N 1.394 110.164 108.800 -0.049 0.000 2.732 169 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.222 169 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.222 169 G C 1.155 176.012 174.900 -0.071 0.000 1.203 169 G CA 1.623 46.690 45.100 -0.056 0.000 0.780 169 G HN 0.555 nan 8.290 nan 0.000 0.621 170 D N -0.046 120.318 120.400 -0.061 0.000 2.378 170 D HA 0.071 4.710 4.640 -0.000 0.000 0.227 170 D C 1.198 177.501 176.300 0.005 0.000 1.012 170 D CA -0.237 53.737 54.000 -0.043 0.000 0.905 170 D CB -0.259 40.529 40.800 -0.020 0.000 0.895 170 D HN 0.238 nan 8.370 nan 0.000 0.532 171 L N 0.296 121.503 121.223 -0.028 0.000 2.461 171 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 171 L C 0.578 177.505 176.870 0.095 0.000 1.197 171 L CA 0.122 54.974 54.840 0.020 0.000 0.836 171 L CB 0.890 42.910 42.059 -0.065 0.000 1.105 171 L HN -0.115 nan 8.230 nan 0.000 0.477 172 T N 2.347 117.036 114.554 0.225 0.000 2.728 172 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 172 T C 0.861 175.610 174.700 0.081 0.000 0.940 172 T CA -0.182 61.982 62.100 0.107 0.000 1.013 172 T CB 1.579 70.485 68.868 0.064 0.000 0.912 172 T HN 0.752 nan 8.240 nan 0.000 0.484 173 A N 3.156 125.996 122.820 0.035 0.000 1.975 173 A HA 0.604 4.924 4.320 -0.000 0.000 0.215 173 A C 1.198 178.804 177.584 0.037 0.000 1.170 173 A CA 0.482 52.539 52.037 0.035 0.000 0.656 173 A CB 0.183 19.196 19.000 0.022 0.000 0.821 173 A HN 0.949 nan 8.150 nan 0.000 0.449 174 A N 0.153 122.990 122.820 0.029 0.000 2.541 174 A HA 0.517 4.837 4.320 -0.000 0.000 0.285 174 A C -1.154 176.456 177.584 0.043 0.000 1.058 174 A CA -0.807 51.255 52.037 0.040 0.000 0.886 174 A CB -0.092 18.932 19.000 0.040 0.000 1.411 174 A HN 0.253 nan 8.150 nan 0.000 0.403 175 N N 1.002 119.742 118.700 0.066 0.000 2.412 175 N HA 0.391 5.131 4.740 -0.000 0.000 0.258 175 N C 0.134 175.789 175.510 0.242 0.000 1.236 175 N CA 0.518 53.612 53.050 0.073 0.000 0.882 175 N CB -0.317 38.263 38.487 0.156 0.000 1.066 175 N HN 0.676 nan 8.380 nan 0.000 0.465 176 F N -1.392 118.534 119.950 -0.039 0.000 2.871 176 F HA -0.244 4.283 4.527 -0.001 0.000 0.326 176 F C 1.800 177.570 175.800 -0.049 0.000 0.675 176 F CA 0.818 58.782 58.000 -0.060 0.000 1.188 176 F CB -1.697 37.251 39.000 -0.086 0.000 1.567 176 F HN 0.684 nan 8.300 nan 0.000 0.325 177 G N -1.679 107.182 108.800 0.101 0.000 2.679 177 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 177 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 177 G C 0.972 175.887 174.900 0.024 0.000 1.137 177 G CA 0.955 46.082 45.100 0.045 0.000 0.787 177 G HN 0.656 nan 8.290 nan 0.000 0.534 178 H N -1.229 117.820 119.070 -0.036 0.000 2.648 178 H HA 0.172 4.727 4.556 -0.001 0.000 0.265 178 H C 2.336 177.697 175.328 0.055 0.000 0.961 178 H CA -0.336 55.704 56.048 -0.013 0.000 1.185 178 H CB 0.743 30.516 29.762 0.019 0.000 1.449 178 H HN 0.165 nan 8.280 nan 0.000 0.523 179 V N 1.286 121.268 119.914 0.113 0.000 2.278 179 V HA -0.333 3.786 4.120 -0.000 0.000 0.251 179 V C 2.250 178.445 176.094 0.168 0.000 1.062 179 V CA 1.706 64.055 62.300 0.080 0.000 1.038 179 V CB -0.429 31.315 31.823 -0.132 0.000 0.646 179 V HN 0.482 nan 8.190 nan 0.000 0.447 180 L N -0.840 120.387 121.223 0.008 0.000 2.456 180 L HA -0.112 4.227 4.340 -0.000 0.000 0.224 180 L C 2.007 178.952 176.870 0.125 0.000 1.148 180 L CA 1.223 56.085 54.840 0.037 0.000 0.825 180 L CB -0.675 41.370 42.059 -0.023 0.000 0.937 180 L HN 0.532 nan 8.230 nan 0.000 0.450 181 H N -2.637 116.512 119.070 0.132 0.000 2.551 181 H HA 0.076 4.632 4.556 0.001 0.000 0.271 181 H C 0.456 175.599 175.328 -0.309 0.000 0.984 181 H CA 0.010 56.029 56.048 -0.049 0.000 1.164 181 H CB 0.452 30.184 29.762 -0.049 0.000 1.437 181 H HN 0.330 nan 8.280 nan 0.000 0.550 182 H N -0.265 118.871 119.070 0.110 0.000 2.665 182 H HA 0.162 4.719 4.556 0.000 0.000 0.248 182 H C 0.958 176.301 175.328 0.026 0.000 1.175 182 H CA -0.139 55.926 56.048 0.029 0.000 0.952 182 H CB 0.299 30.062 29.762 0.003 0.000 1.883 182 H HN 0.168 nan 8.280 nan 0.000 0.623 183 L N 0.688 122.024 121.223 0.189 0.000 2.671 183 L HA -0.181 4.159 4.340 -0.000 0.000 0.236 183 L C 0.958 177.826 176.870 -0.004 0.000 1.178 183 L CA 0.757 55.711 54.840 0.190 0.000 0.829 183 L CB -0.143 42.004 42.059 0.147 0.000 0.956 183 L HN 0.433 nan 8.230 nan 0.000 0.455 184 D N 1.157 121.486 120.400 -0.119 0.000 2.265 184 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 184 D C 1.392 177.557 176.300 -0.225 0.000 0.977 184 D CA 1.137 55.048 54.000 -0.147 0.000 0.871 184 D CB 0.084 40.795 40.800 -0.148 0.000 0.925 184 D HN 0.388 nan 8.370 nan 0.000 0.485 185 A N 1.196 123.723 122.820 -0.488 0.000 3.450 185 A HA -0.128 4.192 4.320 -0.000 0.000 0.239 185 A C 0.048 177.302 177.584 -0.549 0.000 1.321 185 A CA 0.237 51.921 52.037 -0.587 0.000 0.824 185 A CB -1.896 17.023 19.000 -0.134 0.000 1.024 185 A HN 0.169 nan 8.150 nan 0.000 0.569 186 D N 0.094 120.057 120.400 -0.727 0.000 2.881 186 D HA 0.281 4.921 4.640 -0.000 0.000 0.240 186 D C -0.065 176.083 176.300 -0.254 0.000 1.249 186 D CA 0.223 54.014 54.000 -0.349 0.000 0.839 186 D CB -0.422 40.235 40.800 -0.239 0.000 1.042 186 D HN 0.649 nan 8.370 nan 0.000 0.475 187 F N 1.674 121.630 119.950 0.009 0.000 2.560 187 F HA 0.074 4.600 4.527 -0.001 0.000 0.338 187 F C 1.521 177.324 175.800 0.004 0.000 1.201 187 F CA -0.859 57.146 58.000 0.008 0.000 1.291 187 F CB -0.034 38.979 39.000 0.022 0.000 1.627 187 F HN -0.206 nan 8.300 nan 0.000 0.588 188 T N -1.820 112.811 114.554 0.130 0.000 2.855 188 T HA 0.057 4.406 4.350 -0.000 0.000 0.314 188 T C -1.709 173.036 174.700 0.076 0.000 1.077 188 T CA -1.424 60.721 62.100 0.074 0.000 1.095 188 T CB 1.140 70.032 68.868 0.041 0.000 0.987 188 T HN 0.084 nan 8.240 nan 0.000 0.546 189 P HA -0.115 nan 4.420 nan 0.000 0.218 189 P C 1.915 179.232 177.300 0.027 0.000 1.148 189 P CA 1.125 64.243 63.100 0.032 0.000 0.822 189 P CB -0.057 31.652 31.700 0.014 0.000 0.784 190 S N -1.080 114.638 115.700 0.029 0.000 2.368 190 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 190 S C 1.885 176.497 174.600 0.021 0.000 1.029 190 S CA 1.346 59.560 58.200 0.023 0.000 0.988 190 S CB -0.963 62.260 63.200 0.037 0.000 0.838 190 S HN 0.025 nan 8.310 nan 0.000 0.462 191 N N 1.521 120.244 118.700 0.038 0.000 2.142 191 N HA -0.000 4.740 4.740 -0.000 0.000 0.186 191 N C 1.714 177.234 175.510 0.017 0.000 1.023 191 N CA 1.027 54.098 53.050 0.034 0.000 0.852 191 N CB -0.347 38.184 38.487 0.074 0.000 0.998 191 N HN 0.511 nan 8.380 nan 0.000 0.424 192 K N 0.749 121.179 120.400 0.049 0.000 2.026 192 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 192 K C 2.091 178.714 176.600 0.037 0.000 1.048 192 K CA 0.801 57.118 56.287 0.050 0.000 0.929 192 K CB -0.265 32.279 32.500 0.072 0.000 0.713 192 K HN 0.123 nan 8.250 nan 0.000 0.439 193 L N 0.459 121.694 121.223 0.020 0.000 2.131 193 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 193 L C 2.549 179.406 176.870 -0.022 0.000 1.092 193 L CA 0.991 55.834 54.840 0.005 0.000 0.759 193 L CB -0.558 41.493 42.059 -0.014 0.000 0.903 193 L HN 0.226 nan 8.230 nan 0.000 0.435 194 A N -0.020 122.776 122.820 -0.039 0.000 1.969 194 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 194 A C 2.510 180.033 177.584 -0.102 0.000 1.169 194 A CA 1.510 53.508 52.037 -0.065 0.000 0.635 194 A CB -0.507 18.459 19.000 -0.057 0.000 0.810 194 A HN 0.388 nan 8.150 nan 0.000 0.445 195 A N -0.587 122.146 122.820 -0.145 0.000 1.968 195 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 195 A C 2.154 179.634 177.584 -0.174 0.000 1.169 195 A CA 1.512 53.356 52.037 -0.322 0.000 0.638 195 A CB -0.677 17.934 19.000 -0.649 0.000 0.812 195 A HN 0.333 nan 8.150 nan 0.000 0.446 196 V N 0.171 120.108 119.914 0.038 0.000 2.358 196 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 196 V C 2.373 178.488 176.094 0.035 0.000 1.047 196 V CA 1.974 64.365 62.300 0.151 0.000 1.035 196 V CB -0.628 31.264 31.823 0.116 0.000 0.658 196 V HN 0.574 nan 8.190 nan 0.000 0.452 197 I N 0.646 121.201 120.570 -0.026 0.000 2.315 197 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 197 I C 2.553 178.617 176.117 -0.087 0.000 1.117 197 I CA 1.511 62.776 61.300 -0.060 0.000 1.404 197 I CB -0.813 37.144 38.000 -0.072 0.000 1.071 197 I HN 0.403 nan 8.210 nan 0.000 0.419 198 G N 0.243 108.977 108.800 -0.111 0.000 2.421 198 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 198 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 198 G C 1.782 176.584 174.900 -0.163 0.000 1.171 198 G CA 0.952 45.958 45.100 -0.157 0.000 0.775 198 G HN 0.289 nan 8.290 nan 0.000 0.543 199 V N 0.355 120.214 119.914 -0.091 0.000 2.427 199 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 199 V C 2.960 179.028 176.094 -0.043 0.000 1.051 199 V CA 1.878 64.156 62.300 -0.036 0.000 1.048 199 V CB -0.193 31.716 31.823 0.142 0.000 0.666 199 V HN 0.190 nan 8.190 nan 0.000 0.456 200 V N 0.852 120.746 119.914 -0.034 0.000 2.295 200 V HA -0.139 3.980 4.120 -0.000 0.000 0.246 200 V C 2.723 178.777 176.094 -0.067 0.000 1.049 200 V CA 2.219 64.494 62.300 -0.042 0.000 1.024 200 V CB -1.448 30.346 31.823 -0.048 0.000 0.648 200 V HN 0.633 nan 8.190 nan 0.000 0.447 201 G N -0.767 107.971 108.800 -0.103 0.000 2.418 201 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 201 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 201 G C 1.473 176.293 174.900 -0.133 0.000 1.158 201 G CA 0.852 45.885 45.100 -0.112 0.000 0.771 201 G HN 0.576 nan 8.290 nan 0.000 0.545 202 E N -0.142 119.910 120.200 -0.246 0.000 2.072 202 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 202 E C 2.743 179.283 176.600 -0.099 0.000 0.985 202 E CA 0.774 56.946 56.400 -0.381 0.000 0.801 202 E CB -0.078 29.240 29.700 -0.637 0.000 0.750 202 E HN 0.294 nan 8.360 nan 0.000 0.452 203 V N 0.960 120.844 119.914 -0.050 0.000 2.295 203 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 203 V C 2.345 178.474 176.094 0.059 0.000 1.049 203 V CA 1.269 63.579 62.300 0.017 0.000 1.024 203 V CB -0.346 31.484 31.823 0.012 0.000 0.648 203 V HN 0.131 nan 8.190 nan 0.000 0.447 204 V N -0.050 119.902 119.914 0.064 0.000 2.287 204 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 204 V C 2.586 178.809 176.094 0.214 0.000 1.053 204 V CA 2.741 65.121 62.300 0.134 0.000 1.027 204 V CB -0.972 30.944 31.823 0.155 0.000 0.646 204 V HN 0.621 nan 8.190 nan 0.000 0.447 205 T N -0.643 114.041 114.554 0.216 0.000 2.746 205 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 205 T C 1.943 176.797 174.700 0.256 0.000 1.039 205 T CA 2.018 64.302 62.100 0.306 0.000 1.142 205 T CB -0.385 68.667 68.868 0.307 0.000 0.866 205 T HN 0.565 nan 8.240 nan 0.000 0.444 206 T N 2.440 117.122 114.554 0.214 0.000 2.746 206 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 206 T C 2.052 176.828 174.700 0.127 0.000 1.039 206 T CA 0.944 63.149 62.100 0.175 0.000 1.142 206 T CB -0.238 68.723 68.868 0.155 0.000 0.866 206 T HN 0.160 nan 8.240 nan 0.000 0.444 207 M N 1.020 120.687 119.600 0.113 0.000 2.086 207 M HA 0.017 4.496 4.480 -0.000 0.000 0.261 207 M C 2.857 179.212 176.300 0.092 0.000 1.067 207 M CA 1.511 56.862 55.300 0.084 0.000 1.116 207 M CB -1.388 31.252 32.600 0.065 0.000 1.348 207 M HN 0.325 nan 8.290 nan 0.000 0.407 208 A N 0.819 123.714 122.820 0.124 0.000 1.865 208 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 208 A C 2.054 179.709 177.584 0.119 0.000 1.191 208 A CA 1.482 53.588 52.037 0.115 0.000 0.623 208 A CB -0.808 18.283 19.000 0.152 0.000 0.826 208 A HN 0.388 nan 8.150 nan 0.000 0.444 209 I N 0.381 121.035 120.570 0.140 0.000 2.194 209 I HA -0.222 3.947 4.170 -0.000 0.000 0.246 209 I C 2.531 178.697 176.117 0.082 0.000 1.093 209 I CA 2.239 63.608 61.300 0.116 0.000 1.355 209 I CB -1.967 36.103 38.000 0.116 0.000 1.046 209 I HN 0.305 nan 8.210 nan 0.000 0.413 210 T N 1.290 115.888 114.554 0.074 0.000 2.737 210 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 210 T C 1.990 176.716 174.700 0.044 0.000 1.038 210 T CA 1.741 63.869 62.100 0.046 0.000 1.144 210 T CB -0.590 68.302 68.868 0.040 0.000 0.866 210 T HN 0.383 nan 8.240 nan 0.000 0.434 211 V N 0.564 120.529 119.914 0.086 0.000 2.809 211 V HA 0.169 4.288 4.120 -0.000 0.000 0.256 211 V C 2.626 178.842 176.094 0.204 0.000 1.080 211 V CA 1.063 63.464 62.300 0.168 0.000 1.102 211 V CB -1.500 30.447 31.823 0.206 0.000 0.705 211 V HN 0.415 nan 8.190 nan 0.000 0.475 212 A N 0.881 123.779 122.820 0.130 0.000 1.898 212 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 212 A C 2.507 180.125 177.584 0.057 0.000 1.181 212 A CA 1.920 54.030 52.037 0.121 0.000 0.620 212 A CB -0.619 18.454 19.000 0.122 0.000 0.819 212 A HN 0.563 nan 8.150 nan 0.000 0.442 213 R N -0.163 120.349 120.500 0.021 0.000 2.075 213 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 213 R C 2.195 178.427 176.300 -0.114 0.000 1.126 213 R CA 1.690 57.773 56.100 -0.028 0.000 0.963 213 R CB -0.291 29.995 30.300 -0.024 0.000 0.858 213 R HN 0.720 nan 8.270 nan 0.000 0.435 214 E N -0.484 119.610 120.200 -0.178 0.000 2.110 214 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 214 E C 0.604 176.778 176.600 -0.710 0.000 0.988 214 E CA 1.177 57.316 56.400 -0.435 0.000 0.804 214 E CB 0.001 29.386 29.700 -0.525 0.000 0.745 214 E HN 0.409 nan 8.360 nan 0.000 0.458 215 F N 0.615 120.395 119.950 -0.282 0.000 2.639 215 F HA 0.326 4.853 4.527 -0.000 0.000 0.300 215 F C -0.106 175.470 175.800 -0.372 0.000 1.109 215 F CA -0.239 57.450 58.000 -0.518 0.000 1.335 215 F CB 0.407 38.732 39.000 -1.124 0.000 1.014 215 F HN -0.200 nan 8.300 nan 0.000 0.537 216 K N 1.188 121.526 120.400 -0.103 0.000 3.419 216 K HA -0.212 4.108 4.320 -0.000 0.000 0.272 216 K C -0.009 176.624 176.600 0.056 0.000 0.973 216 K CA 0.735 57.009 56.287 -0.022 0.000 0.749 216 K CB -1.626 30.858 32.500 -0.026 0.000 1.403 216 K HN 0.279 nan 8.250 nan 0.000 0.456 217 T N -1.095 113.514 114.554 0.092 0.000 2.952 217 T HA 0.281 4.631 4.350 -0.000 0.000 0.305 217 T C 0.376 175.167 174.700 0.151 0.000 1.064 217 T CA -0.790 61.406 62.100 0.160 0.000 1.008 217 T CB 1.523 70.552 68.868 0.269 0.000 1.078 217 T HN 0.263 nan 8.240 nan 0.000 0.459 218 E N 2.267 122.561 120.200 0.157 0.000 2.474 218 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 218 E C 0.065 176.791 176.600 0.210 0.000 1.041 218 E CA -0.064 56.429 56.400 0.155 0.000 0.874 218 E CB 0.291 30.072 29.700 0.135 0.000 0.914 218 E HN 0.461 nan 8.360 nan 0.000 0.498 219 N N 1.289 120.139 118.700 0.251 0.000 2.456 219 N HA 0.330 5.070 4.740 -0.000 0.000 0.288 219 N C -0.503 175.162 175.510 0.258 0.000 1.059 219 N CA 0.071 53.309 53.050 0.312 0.000 0.946 219 N CB 1.781 40.418 38.487 0.250 0.000 1.150 219 N HN -0.019 nan 8.380 nan 0.000 0.479 220 I N 1.658 122.373 120.570 0.242 0.000 2.534 220 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 220 I C -0.673 175.390 176.117 -0.090 0.000 1.094 220 I CA -0.870 60.452 61.300 0.037 0.000 1.055 220 I CB 2.046 40.035 38.000 -0.018 0.000 1.225 220 I HN -0.005 nan 8.210 nan 0.000 0.435 221 V N 6.267 126.044 119.914 -0.228 0.000 2.472 221 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 221 V C -0.928 174.973 176.094 -0.321 0.000 1.037 221 V CA -0.613 61.536 62.300 -0.251 0.000 0.908 221 V CB 1.501 33.073 31.823 -0.419 0.000 0.985 221 V HN 0.412 nan 8.190 nan 0.000 0.454 222 Y N 5.066 125.380 120.300 0.022 0.000 2.328 222 Y HA 0.751 5.300 4.550 -0.000 0.000 0.336 222 Y C 0.295 176.154 175.900 -0.068 0.000 0.960 222 Y CA -0.658 57.492 58.100 0.084 0.000 1.134 222 Y CB 1.615 40.133 38.460 0.096 0.000 1.166 222 Y HN 0.620 nan 8.280 nan 0.000 0.464 223 I N -0.122 120.609 120.570 0.268 0.000 3.174 223 I HA 1.096 5.266 4.170 -0.000 0.000 0.313 223 I C -0.113 176.252 176.117 0.414 0.000 1.155 223 I CA -1.188 60.207 61.300 0.157 0.000 0.977 223 I CB 2.662 40.662 38.000 -0.001 0.000 1.248 223 I HN 0.677 nan 8.210 nan 0.000 0.453 224 G N 1.429 110.404 108.800 0.291 0.000 2.326 224 G HA2 0.018 3.977 3.960 -0.000 0.000 0.478 224 G HA3 0.018 3.977 3.960 -0.000 0.000 0.478 224 G C -0.267 174.643 174.900 0.016 0.000 1.551 224 G CA -0.178 45.024 45.100 0.170 0.000 0.946 224 G HN 0.688 nan 8.290 nan 0.000 0.671 225 S N 0.304 115.827 115.700 -0.295 0.000 2.507 225 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 225 S C 2.459 176.824 174.600 -0.391 0.000 0.988 225 S CA 1.294 59.046 58.200 -0.746 0.000 0.944 225 S CB 0.010 62.841 63.200 -0.615 0.000 0.762 225 S HN 0.720 nan 8.310 nan 0.000 0.526 226 S N 1.134 116.707 115.700 -0.212 0.000 2.442 226 S HA 0.025 4.495 4.470 -0.000 0.000 0.236 226 S C 1.091 175.604 174.600 -0.145 0.000 1.007 226 S CA 0.866 58.949 58.200 -0.195 0.000 0.965 226 S CB -0.316 62.688 63.200 -0.327 0.000 0.773 226 S HN 0.600 nan 8.310 nan 0.000 0.504 227 F N 0.536 120.552 119.950 0.110 0.000 2.780 227 F HA 0.104 4.631 4.527 -0.001 0.000 0.299 227 F C 1.112 177.085 175.800 0.287 0.000 1.146 227 F CA 0.067 58.177 58.000 0.184 0.000 1.428 227 F CB -0.266 38.901 39.000 0.278 0.000 1.115 227 F HN 0.217 nan 8.300 nan 0.000 0.583 228 H N 1.058 120.294 119.070 0.277 0.000 2.899 228 H HA -0.000 4.556 4.556 -0.001 0.000 0.303 228 H C 0.566 176.056 175.328 0.270 0.000 1.042 228 H CA -0.241 55.950 56.048 0.238 0.000 1.479 228 H CB 0.147 30.009 29.762 0.167 0.000 1.493 228 H HN 0.063 nan 8.280 nan 0.000 0.534 229 N N 2.265 121.122 118.700 0.262 0.000 2.747 229 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 229 N C -1.179 174.366 175.510 0.059 0.000 1.107 229 N CA 0.454 53.590 53.050 0.143 0.000 0.707 229 N CB -0.753 37.841 38.487 0.178 0.000 1.054 229 N HN 0.605 nan 8.380 nan 0.000 0.555 230 N N -0.809 117.944 118.700 0.088 0.000 2.722 230 N HA 0.503 5.243 4.740 -0.000 0.000 0.242 230 N C 0.464 175.994 175.510 0.034 0.000 1.398 230 N CA 0.329 53.393 53.050 0.025 0.000 0.755 230 N CB 0.366 38.871 38.487 0.030 0.000 1.268 230 N HN 0.279 nan 8.380 nan 0.000 0.522 231 A N 1.438 124.249 122.820 -0.014 0.000 2.015 231 A HA -0.079 4.240 4.320 -0.000 0.000 0.219 231 A C 1.881 179.436 177.584 -0.048 0.000 1.163 231 A CA 0.783 52.795 52.037 -0.041 0.000 0.646 231 A CB -0.181 18.784 19.000 -0.058 0.000 0.806 231 A HN 0.510 nan 8.150 nan 0.000 0.448 232 L N -0.752 120.439 121.223 -0.054 0.000 1.994 232 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 232 L C 2.265 179.111 176.870 -0.040 0.000 1.071 232 L CA 1.961 56.766 54.840 -0.059 0.000 0.745 232 L CB -0.549 41.465 42.059 -0.076 0.000 0.892 232 L HN 0.361 nan 8.230 nan 0.000 0.431 233 L N -0.157 121.054 121.223 -0.020 0.000 2.042 233 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 233 L C 2.763 179.703 176.870 0.116 0.000 1.076 233 L CA 2.092 56.930 54.840 -0.004 0.000 0.749 233 L CB -0.722 41.288 42.059 -0.082 0.000 0.893 233 L HN 0.375 nan 8.230 nan 0.000 0.432 234 R N -0.496 120.105 120.500 0.168 0.000 2.081 234 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 234 R C 2.455 178.682 176.300 -0.122 0.000 1.131 234 R CA 1.840 57.929 56.100 -0.018 0.000 0.960 234 R CB -0.247 29.833 30.300 -0.367 0.000 0.856 234 R HN 0.379 nan 8.270 nan 0.000 0.436 235 K N 0.022 120.367 120.400 -0.091 0.000 2.057 235 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 235 K C 1.939 178.505 176.600 -0.056 0.000 1.049 235 K CA 1.488 57.728 56.287 -0.079 0.000 0.931 235 K CB 0.043 32.506 32.500 -0.061 0.000 0.714 235 K HN 0.060 nan 8.250 nan 0.000 0.440 236 V N 1.267 121.150 119.914 -0.052 0.000 2.255 236 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 236 V C 2.380 178.445 176.094 -0.048 0.000 1.051 236 V CA 2.058 64.325 62.300 -0.054 0.000 1.018 236 V CB -0.553 31.215 31.823 -0.092 0.000 0.641 236 V HN 0.391 nan 8.190 nan 0.000 0.445 237 V N -1.477 118.378 119.914 -0.100 0.000 2.358 237 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 237 V C 2.171 178.167 176.094 -0.163 0.000 1.047 237 V CA 2.044 64.220 62.300 -0.208 0.000 1.035 237 V CB -0.956 30.540 31.823 -0.546 0.000 0.658 237 V HN 0.600 nan 8.190 nan 0.000 0.452 238 E N 0.577 120.691 120.200 -0.143 0.000 2.051 238 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 238 E C 2.055 178.658 176.600 0.004 0.000 0.991 238 E CA 1.670 58.035 56.400 -0.058 0.000 0.799 238 E CB -0.275 29.378 29.700 -0.078 0.000 0.748 238 E HN 0.668 nan 8.360 nan 0.000 0.449 239 D N 0.115 120.524 120.400 0.015 0.000 2.097 239 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 239 D C 1.801 178.154 176.300 0.087 0.000 0.984 239 D CA 0.936 54.961 54.000 0.041 0.000 0.826 239 D CB -0.431 40.395 40.800 0.042 0.000 0.973 239 D HN 0.147 nan 8.370 nan 0.000 0.460 240 Y N 1.640 121.926 120.300 -0.025 0.000 2.224 240 Y HA -0.185 4.364 4.550 -0.001 0.000 0.289 240 Y C 2.470 178.386 175.900 0.027 0.000 1.146 240 Y CA 1.316 59.413 58.100 -0.004 0.000 1.182 240 Y CB -0.429 38.028 38.460 -0.006 0.000 0.983 240 Y HN -0.067 nan 8.280 nan 0.000 0.524 241 T N -0.900 113.753 114.554 0.164 0.000 2.788 241 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 241 T C 2.106 176.844 174.700 0.064 0.000 1.044 241 T CA 1.479 63.671 62.100 0.153 0.000 1.139 241 T CB -0.639 68.369 68.868 0.234 0.000 0.867 241 T HN 0.130 nan 8.240 nan 0.000 0.454 242 V N 1.578 121.508 119.914 0.027 0.000 2.307 242 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 242 V C 2.500 178.568 176.094 -0.043 0.000 1.045 242 V CA 1.413 63.710 62.300 -0.005 0.000 1.024 242 V CB -0.747 31.068 31.823 -0.014 0.000 0.651 242 V HN 0.446 nan 8.190 nan 0.000 0.449 243 L N -0.369 120.794 121.223 -0.099 0.000 2.042 243 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 243 L C 2.566 179.343 176.870 -0.155 0.000 1.076 243 L CA 1.386 56.126 54.840 -0.166 0.000 0.749 243 L CB -0.596 41.269 42.059 -0.322 0.000 0.893 243 L HN 0.244 nan 8.230 nan 0.000 0.432 244 R N 0.365 120.779 120.500 -0.143 0.000 2.323 244 R HA 0.085 4.424 4.340 -0.000 0.000 0.198 244 R C 1.142 177.430 176.300 -0.021 0.000 0.988 244 R CA 0.790 56.842 56.100 -0.081 0.000 1.041 244 R CB -0.280 29.997 30.300 -0.037 0.000 0.926 244 R HN 0.506 nan 8.270 nan 0.000 0.476 245 G N 0.411 109.203 108.800 -0.014 0.000 2.132 245 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.228 245 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.228 245 G C 0.040 174.963 174.900 0.038 0.000 1.000 245 G CA 0.033 45.138 45.100 0.009 0.000 0.693 245 G HN 0.343 nan 8.290 nan 0.000 0.515 246 C N 0.190 119.524 119.300 0.057 0.000 3.044 246 C HA 0.849 5.309 4.460 -0.000 0.000 0.315 246 C C -0.057 174.986 174.990 0.088 0.000 1.320 246 C CA -1.129 57.944 59.018 0.091 0.000 1.582 246 C CB 2.166 29.979 27.740 0.122 0.000 2.039 246 C HN 0.590 nan 8.230 nan 0.000 0.466 247 K N 1.791 122.258 120.400 0.112 0.000 2.265 247 K HA 0.488 4.807 4.320 -0.000 0.000 0.267 247 K C -3.019 173.607 176.600 0.043 0.000 0.994 247 K CA -1.038 55.270 56.287 0.035 0.000 0.860 247 K CB 1.254 33.752 32.500 -0.004 0.000 1.099 247 K HN 0.395 nan 8.250 nan 0.000 0.448 248 P HA 0.211 nan 4.420 nan 0.000 0.276 248 P C -1.316 175.881 177.300 -0.172 0.000 1.244 248 P CA -0.392 62.779 63.100 0.119 0.000 0.801 248 P CB 0.475 32.285 31.700 0.182 0.000 1.006 249 Y N -0.276 120.067 120.300 0.073 0.000 2.401 249 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 249 Y C -0.566 175.317 175.900 -0.028 0.000 1.071 249 Y CA -0.601 57.443 58.100 -0.094 0.000 1.049 249 Y CB 1.878 40.162 38.460 -0.294 0.000 1.239 249 Y HN 0.297 nan 8.280 nan 0.000 0.437 250 Y N 2.691 122.961 120.300 -0.049 0.000 2.409 250 Y HA 0.793 5.343 4.550 -0.000 0.000 0.343 250 Y C -1.415 174.418 175.900 -0.112 0.000 0.973 250 Y CA -1.210 56.828 58.100 -0.105 0.000 1.064 250 Y CB 1.451 39.816 38.460 -0.158 0.000 1.207 250 Y HN 0.390 nan 8.280 nan 0.000 0.452 251 V N 5.878 125.345 119.914 -0.745 0.000 2.459 251 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 251 V C -0.456 175.333 176.094 -0.507 0.000 1.029 251 V CA -1.022 61.005 62.300 -0.455 0.000 0.874 251 V CB 1.484 33.087 31.823 -0.367 0.000 0.985 251 V HN 0.677 nan 8.190 nan 0.000 0.438 252 E N 3.905 123.995 120.200 -0.184 0.000 2.392 252 E HA 0.139 4.488 4.350 -0.000 0.000 0.264 252 E C 0.624 177.121 176.600 -0.172 0.000 1.024 252 E CA 0.190 56.531 56.400 -0.098 0.000 0.903 252 E CB 0.215 29.901 29.700 -0.023 0.000 0.963 252 E HN 0.680 nan 8.360 nan 0.000 0.432 253 N N 1.242 119.853 118.700 -0.149 0.000 2.753 253 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 253 N C 1.055 176.559 175.510 -0.011 0.000 1.097 253 N CA 1.006 53.953 53.050 -0.170 0.000 0.786 253 N CB -1.397 36.647 38.487 -0.739 0.000 1.137 253 N HN 0.691 nan 8.380 nan 0.000 0.566 254 G N 0.086 108.810 108.800 -0.126 0.000 2.479 254 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 254 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 254 G C 1.510 176.376 174.900 -0.056 0.000 1.115 254 G CA 1.233 46.235 45.100 -0.162 0.000 0.757 254 G HN 0.586 nan 8.290 nan 0.000 0.560 255 A N -0.092 122.736 122.820 0.012 0.000 2.172 255 A HA 0.305 4.624 4.320 -0.000 0.000 0.216 255 A C 1.549 178.965 177.584 -0.280 0.000 1.154 255 A CA 0.458 52.420 52.037 -0.125 0.000 0.701 255 A CB -0.322 18.556 19.000 -0.204 0.000 0.789 255 A HN 0.317 nan 8.150 nan 0.000 0.465 256 F N -0.527 119.426 119.950 0.005 0.000 2.693 256 F HA 0.129 4.656 4.527 -0.000 0.000 0.303 256 F C 2.109 177.940 175.800 0.052 0.000 1.097 256 F CA 0.284 58.328 58.000 0.072 0.000 1.330 256 F CB -0.044 39.060 39.000 0.173 0.000 1.067 256 F HN 0.066 nan 8.300 nan 0.000 0.565 257 S N 0.532 116.282 115.700 0.082 0.000 2.372 257 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 257 S C 2.548 177.155 174.600 0.013 0.000 1.044 257 S CA 1.725 59.924 58.200 -0.001 0.000 1.050 257 S CB -0.861 62.264 63.200 -0.125 0.000 0.901 257 S HN 0.569 nan 8.310 nan 0.000 0.447 258 G N 1.093 109.905 108.800 0.019 0.000 2.404 258 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 258 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 258 G C 1.592 176.525 174.900 0.055 0.000 1.174 258 G CA 0.927 46.044 45.100 0.028 0.000 0.780 258 G HN 0.591 nan 8.290 nan 0.000 0.537 259 A N 0.886 123.772 122.820 0.110 0.000 1.883 259 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 259 A C 2.422 180.076 177.584 0.116 0.000 1.186 259 A CA 1.486 53.608 52.037 0.143 0.000 0.624 259 A CB -0.420 18.741 19.000 0.268 0.000 0.822 259 A HN 0.384 nan 8.150 nan 0.000 0.444 260 I N -0.419 120.253 120.570 0.170 0.000 2.179 260 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 260 I C 2.746 178.958 176.117 0.158 0.000 1.088 260 I CA 1.156 62.568 61.300 0.186 0.000 1.357 260 I CB -0.785 37.346 38.000 0.219 0.000 1.051 260 I HN 0.405 nan 8.210 nan 0.000 0.409 261 G N 0.628 109.467 108.800 0.066 0.000 2.440 261 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 261 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 261 G C 1.857 176.670 174.900 -0.146 0.000 1.154 261 G CA 0.878 45.976 45.100 -0.004 0.000 0.767 261 G HN 0.503 nan 8.290 nan 0.000 0.552 262 A N 0.343 123.039 122.820 -0.206 0.000 1.978 262 A HA 0.101 4.420 4.320 -0.000 0.000 0.220 262 A C 2.358 179.560 177.584 -0.637 0.000 1.170 262 A CA 1.170 52.897 52.037 -0.517 0.000 0.636 262 A CB -0.306 18.591 19.000 -0.171 0.000 0.810 262 A HN 0.382 nan 8.150 nan 0.000 0.448 263 L N -2.558 118.454 121.223 -0.350 0.000 2.395 263 L HA -0.049 4.290 4.340 -0.000 0.000 0.218 263 L C 1.400 177.933 176.870 -0.562 0.000 1.130 263 L CA 0.736 55.317 54.840 -0.433 0.000 0.826 263 L CB -0.123 41.643 42.059 -0.489 0.000 0.941 263 L HN 0.495 nan 8.230 nan 0.000 0.451 264 Y N -1.556 118.611 120.300 -0.223 0.000 2.531 264 Y HA 0.202 4.752 4.550 -0.000 0.000 0.249 264 Y C 1.520 177.318 175.900 -0.170 0.000 1.168 264 Y CA -0.166 57.839 58.100 -0.158 0.000 1.226 264 Y CB 0.230 38.624 38.460 -0.110 0.000 1.177 264 Y HN 0.002 nan 8.280 nan 0.000 0.527 265 L N 0.190 121.293 121.223 -0.201 0.000 2.627 265 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 265 L C 0.767 177.643 176.870 0.010 0.000 1.150 265 L CA 0.104 54.869 54.840 -0.124 0.000 0.917 265 L CB -0.389 41.519 42.059 -0.251 0.000 1.104 265 L HN 0.234 nan 8.230 nan 0.000 0.445 266 E N 0.000 120.193 120.200 -0.011 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.442 56.400 0.070 0.000 0.976 266 E CB 0.000 29.716 29.700 0.026 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440