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 2qz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAGINYVQNY NGNLGDFTYD ESAGTFSMYW EDGVSSDFVV GLGWTTGSSN DATA SEQUENCE AITYSAEYSA SGSSSYLAVY GWVNYPQAEY YIVEDYGDYN PcSSATSLGT DATA SEQUENCE VYSDGSTYQV cTDTRTNEPS ITGTSTFTQY FSVRESTRTS GTVTVANHFN DATA SEQUENCE FWAQHGFGNS DFNYQVVAVA AWSGAGSASV TIS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.672 174.600 0.120 0.000 1.055 1 S CA 0.000 58.264 58.200 0.106 0.000 1.107 1 S CB 0.000 63.259 63.200 0.098 0.000 0.593 2 A N 0.709 123.624 122.820 0.158 0.000 2.362 2 A HA 0.227 4.528 4.320 -0.032 0.000 0.290 2 A C 1.210 178.940 177.584 0.244 0.000 1.441 2 A CA 1.655 53.822 52.037 0.216 0.000 0.743 2 A CB -2.152 16.947 19.000 0.164 0.000 1.125 2 A HN 2.123 nan 8.150 nan 0.000 0.378 3 G N -0.582 108.377 108.800 0.266 0.000 4.726 3 G HA2 0.359 4.300 3.960 -0.032 0.000 0.222 3 G HA3 0.359 4.300 3.960 -0.032 0.000 0.222 3 G C -0.221 174.837 174.900 0.263 0.000 0.744 3 G CA -0.039 45.266 45.100 0.342 0.000 1.166 3 G HN 0.799 nan 8.290 nan 0.000 0.755 4 I N 2.567 123.134 120.570 -0.004 0.000 2.598 4 I HA 0.140 4.291 4.170 -0.032 0.000 0.284 4 I C 0.690 176.761 176.117 -0.077 0.000 1.140 4 I CA 0.300 61.443 61.300 -0.261 0.000 1.420 4 I CB 0.378 38.250 38.000 -0.214 0.000 1.387 4 I HN 0.452 nan 8.210 nan 0.000 0.553 5 N N 5.051 123.718 118.700 -0.057 0.000 2.240 5 N HA 0.084 4.805 4.740 -0.032 0.000 0.240 5 N C -0.764 174.816 175.510 0.117 0.000 1.277 5 N CA -0.478 52.612 53.050 0.065 0.000 0.873 5 N CB 0.224 38.796 38.487 0.142 0.000 1.222 5 N HN 0.490 nan 8.380 nan 0.000 0.507 6 Y N 0.206 120.437 120.300 -0.114 0.000 2.441 6 Y HA 0.583 5.114 4.550 -0.032 0.000 0.334 6 Y C -1.713 174.065 175.900 -0.204 0.000 1.061 6 Y CA -1.097 56.930 58.100 -0.122 0.000 1.032 6 Y CB 1.886 40.309 38.460 -0.063 0.000 1.266 6 Y HN -0.114 nan 8.280 nan 0.000 0.441 7 V N 5.870 125.279 119.914 -0.842 0.000 2.357 7 V HA 0.304 4.405 4.120 -0.032 0.000 0.284 7 V C -0.518 175.039 176.094 -0.894 0.000 1.018 7 V CA -0.762 61.094 62.300 -0.740 0.000 0.841 7 V CB 1.257 32.628 31.823 -0.753 0.000 0.991 7 V HN 0.702 nan 8.190 nan 0.000 0.437 8 Q N 4.275 123.761 119.800 -0.523 0.000 2.295 8 Q HA 0.321 4.641 4.340 -0.032 0.000 0.259 8 Q C -0.377 175.423 176.000 -0.334 0.000 0.976 8 Q CA 0.497 56.086 55.803 -0.357 0.000 0.923 8 Q CB 0.625 29.289 28.738 -0.124 0.000 1.185 8 Q HN 0.696 nan 8.270 nan 0.000 0.410 9 N N 4.164 122.722 118.700 -0.237 0.000 2.697 9 N HA 0.072 4.793 4.740 -0.032 0.000 0.253 9 N C -2.256 173.236 175.510 -0.030 0.000 1.604 9 N CA -0.393 52.548 53.050 -0.182 0.000 0.772 9 N CB 0.078 38.504 38.487 -0.102 0.000 1.267 9 N HN 0.593 nan 8.380 nan 0.000 0.510 10 Y N 2.422 122.667 120.300 -0.091 0.000 2.477 10 Y HA 0.323 4.855 4.550 -0.029 0.000 0.349 10 Y C 0.315 176.230 175.900 0.025 0.000 0.977 10 Y CA -0.260 57.837 58.100 -0.006 0.000 1.214 10 Y CB 0.160 38.651 38.460 0.053 0.000 1.124 10 Y HN 0.313 nan 8.280 nan 0.000 0.521 11 N N 3.227 121.666 118.700 -0.435 0.000 2.716 11 N HA -0.198 4.522 4.740 -0.032 0.000 0.250 11 N C 1.120 176.521 175.510 -0.181 0.000 1.033 11 N CA 1.067 53.906 53.050 -0.351 0.000 0.727 11 N CB -1.021 37.152 38.487 -0.522 0.000 0.950 11 N HN 0.980 nan 8.380 nan 0.000 0.541 12 G N 0.448 109.148 108.800 -0.167 0.000 2.509 12 G HA2 -0.234 3.707 3.960 -0.032 0.000 0.218 12 G HA3 -0.234 3.707 3.960 -0.032 0.000 0.218 12 G C 1.149 175.966 174.900 -0.138 0.000 1.124 12 G CA 0.811 45.773 45.100 -0.230 0.000 0.776 12 G HN 0.789 nan 8.290 nan 0.000 0.547 13 N N -0.162 118.496 118.700 -0.070 0.000 2.521 13 N HA 0.144 4.864 4.740 -0.032 0.000 0.188 13 N C 1.762 177.242 175.510 -0.050 0.000 1.146 13 N CA -0.077 52.955 53.050 -0.029 0.000 0.893 13 N CB -0.150 38.333 38.487 -0.008 0.000 0.975 13 N HN 0.271 nan 8.380 nan 0.000 0.451 14 L N -0.482 120.680 121.223 -0.101 0.000 2.217 14 L HA 0.126 4.447 4.340 -0.032 0.000 0.211 14 L C 1.529 178.363 176.870 -0.060 0.000 1.107 14 L CA 0.875 55.676 54.840 -0.066 0.000 0.783 14 L CB -0.223 41.814 42.059 -0.037 0.000 0.919 14 L HN 0.478 nan 8.230 nan 0.000 0.442 15 G N -2.034 106.685 108.800 -0.135 0.000 3.291 15 G HA2 0.193 4.134 3.960 -0.032 0.000 0.173 15 G HA3 0.193 4.134 3.960 -0.032 0.000 0.173 15 G C -1.603 173.327 174.900 0.050 0.000 1.099 15 G CA -0.139 44.950 45.100 -0.019 0.000 0.794 15 G HN -0.035 nan 8.290 nan 0.000 0.651 16 D N -0.664 119.825 120.400 0.149 0.000 2.469 16 D HA 0.489 5.109 4.640 -0.032 0.000 0.251 16 D C -1.860 174.642 176.300 0.337 0.000 1.173 16 D CA -0.591 53.533 54.000 0.207 0.000 0.882 16 D CB 1.073 41.988 40.800 0.192 0.000 1.129 16 D HN 0.042 nan 8.370 nan 0.000 0.549 17 F N 3.221 123.238 119.950 0.112 0.000 2.402 17 F HA 0.561 5.069 4.527 -0.030 0.000 0.355 17 F C -0.780 175.145 175.800 0.207 0.000 1.123 17 F CA -0.437 57.666 58.000 0.170 0.000 1.021 17 F CB 1.500 40.562 39.000 0.104 0.000 1.160 17 F HN 0.084 nan 8.300 nan 0.000 0.451 18 T N 6.785 121.236 114.554 -0.172 0.000 2.863 18 T HA 0.628 4.959 4.350 -0.032 0.000 0.285 18 T C -1.442 173.063 174.700 -0.326 0.000 1.009 18 T CA -0.452 61.477 62.100 -0.285 0.000 0.989 18 T CB 1.571 70.396 68.868 -0.072 0.000 1.004 18 T HN 0.505 nan 8.240 nan 0.000 0.455 19 Y N -0.860 119.203 120.300 -0.394 0.000 2.625 19 Y HA 0.792 5.324 4.550 -0.031 0.000 0.338 19 Y C -1.662 174.176 175.900 -0.103 0.000 1.123 19 Y CA -1.346 56.621 58.100 -0.222 0.000 1.046 19 Y CB 1.640 39.896 38.460 -0.340 0.000 1.299 19 Y HN 0.462 nan 8.280 nan 0.000 0.464 20 D N 1.486 121.972 120.400 0.144 0.000 2.479 20 D HA 0.189 4.810 4.640 -0.032 0.000 0.246 20 D C -0.086 176.295 176.300 0.136 0.000 1.336 20 D CA -0.202 53.842 54.000 0.074 0.000 0.967 20 D CB 1.696 42.511 40.800 0.025 0.000 1.275 20 D HN 0.920 nan 8.370 nan 0.000 0.577 21 E N 1.011 121.300 120.200 0.149 0.000 2.085 21 E HA -0.160 4.170 4.350 -0.032 0.000 0.194 21 E C 1.426 178.062 176.600 0.060 0.000 0.994 21 E CA 0.919 57.375 56.400 0.093 0.000 0.801 21 E CB 0.330 30.077 29.700 0.079 0.000 0.743 21 E HN 0.282 nan 8.360 nan 0.000 0.453 22 S N -0.213 115.520 115.700 0.055 0.000 2.371 22 S HA -0.073 4.378 4.470 -0.032 0.000 0.224 22 S C 1.942 176.573 174.600 0.051 0.000 1.029 22 S CA 1.033 59.262 58.200 0.047 0.000 0.978 22 S CB 0.006 63.227 63.200 0.036 0.000 0.833 22 S HN 0.321 nan 8.310 nan 0.000 0.466 23 A N -0.151 122.701 122.820 0.053 0.000 2.072 23 A HA 0.442 4.742 4.320 -0.032 0.000 0.216 23 A C 1.721 179.348 177.584 0.072 0.000 1.156 23 A CA 1.058 53.129 52.037 0.055 0.000 0.701 23 A CB -1.041 17.987 19.000 0.046 0.000 0.816 23 A HN 1.338 nan 8.150 nan 0.000 0.458 24 G N -0.306 108.545 108.800 0.084 0.000 2.176 24 G HA2 -0.201 3.740 3.960 -0.032 0.000 0.252 24 G HA3 -0.201 3.740 3.960 -0.032 0.000 0.252 24 G C 0.323 175.309 174.900 0.144 0.000 1.024 24 G CA 0.890 46.051 45.100 0.101 0.000 0.755 24 G HN 1.544 nan 8.290 nan 0.000 0.507 25 T N -1.551 113.094 114.554 0.152 0.000 2.856 25 T HA 0.816 5.147 4.350 -0.032 0.000 0.283 25 T C -0.461 174.399 174.700 0.267 0.000 1.008 25 T CA -0.403 61.786 62.100 0.148 0.000 0.997 25 T CB 2.446 71.360 68.868 0.076 0.000 0.992 25 T HN 1.580 nan 8.240 nan 0.000 0.454 26 F N -0.183 119.852 119.950 0.143 0.000 2.631 26 F HA 0.831 5.339 4.527 -0.032 0.000 0.308 26 F C -0.798 175.132 175.800 0.215 0.000 1.097 26 F CA -1.046 57.059 58.000 0.176 0.000 0.952 26 F CB 1.554 40.731 39.000 0.295 0.000 1.307 26 F HN 0.835 nan 8.300 nan 0.000 0.450 27 S N 3.091 118.981 115.700 0.317 0.000 2.570 27 S HA 0.858 5.308 4.470 -0.032 0.000 0.286 27 S C -1.220 173.688 174.600 0.514 0.000 1.099 27 S CA -0.670 57.676 58.200 0.243 0.000 0.913 27 S CB 2.085 65.406 63.200 0.201 0.000 1.085 27 S HN 1.076 nan 8.310 nan 0.000 0.480 28 M N 2.105 121.933 119.600 0.380 0.000 2.324 28 M HA 0.603 5.064 4.480 -0.032 0.000 0.288 28 M C -2.600 173.886 176.300 0.310 0.000 1.097 28 M CA -0.482 55.113 55.300 0.491 0.000 0.928 28 M CB 1.441 34.373 32.600 0.554 0.000 1.648 28 M HN 0.790 nan 8.290 nan 0.000 0.460 29 Y N 3.966 124.518 120.300 0.421 0.000 2.350 29 Y HA 0.570 5.101 4.550 -0.032 0.000 0.338 29 Y C -0.950 175.184 175.900 0.390 0.000 0.961 29 Y CA -0.042 58.239 58.100 0.302 0.000 1.100 29 Y CB 1.392 39.925 38.460 0.123 0.000 1.179 29 Y HN 0.825 nan 8.280 nan 0.000 0.454 30 W N 2.055 123.441 121.300 0.142 0.000 1.259 30 W HA 0.569 5.211 4.660 -0.030 0.000 0.299 30 W C -0.560 176.010 176.519 0.086 0.000 0.843 30 W CA -0.710 56.690 57.345 0.091 0.000 2.171 30 W CB -0.257 29.266 29.460 0.105 0.000 1.945 30 W HN 0.400 nan 8.180 nan 0.000 0.493 31 E N 0.387 120.575 120.200 -0.020 0.000 2.358 31 E HA -0.125 4.206 4.350 -0.032 0.000 0.195 31 E C 1.154 177.740 176.600 -0.023 0.000 1.010 31 E CA 1.054 57.394 56.400 -0.100 0.000 0.856 31 E CB 0.103 29.769 29.700 -0.057 0.000 0.795 31 E HN 0.234 nan 8.360 nan 0.000 0.504 32 D N 0.465 120.888 120.400 0.039 0.000 2.378 32 D HA 0.057 4.678 4.640 -0.032 0.000 0.227 32 D C 0.821 177.163 176.300 0.071 0.000 1.012 32 D CA 1.023 55.050 54.000 0.045 0.000 0.905 32 D CB 0.060 40.892 40.800 0.052 0.000 0.895 32 D HN 0.207 nan 8.370 nan 0.000 0.532 33 G N -0.286 108.583 108.800 0.116 0.000 2.730 33 G HA2 -0.146 3.795 3.960 -0.032 0.000 0.686 33 G HA3 -0.146 3.795 3.960 -0.032 0.000 0.686 33 G C -0.952 174.087 174.900 0.232 0.000 1.343 33 G CA -0.368 44.836 45.100 0.173 0.000 0.826 33 G HN 0.254 nan 8.290 nan 0.000 0.582 34 V N 1.110 121.178 119.914 0.257 0.000 2.604 34 V HA 0.732 4.832 4.120 -0.032 0.000 0.305 34 V C 1.318 177.495 176.094 0.138 0.000 1.043 34 V CA 0.818 63.246 62.300 0.213 0.000 0.888 34 V CB 1.851 33.839 31.823 0.276 0.000 0.995 34 V HN 1.927 nan 8.190 nan 0.000 0.429 35 S N 3.885 119.653 115.700 0.113 0.000 2.404 35 S HA 0.090 4.541 4.470 -0.032 0.000 0.223 35 S C 1.132 175.792 174.600 0.100 0.000 1.040 35 S CA 0.796 59.049 58.200 0.089 0.000 0.957 35 S CB 0.040 63.280 63.200 0.067 0.000 0.826 35 S HN 0.696 nan 8.310 nan 0.000 0.491 36 S N 0.544 116.310 115.700 0.111 0.000 2.713 36 S HA 0.376 4.827 4.470 -0.032 0.000 0.296 36 S C -1.233 173.469 174.600 0.170 0.000 1.114 36 S CA -0.689 57.582 58.200 0.119 0.000 0.997 36 S CB 0.890 64.135 63.200 0.076 0.000 1.249 36 S HN 0.429 nan 8.310 nan 0.000 0.534 37 D N 0.770 121.272 120.400 0.169 0.000 2.198 37 D HA 0.420 5.041 4.640 -0.032 0.000 0.245 37 D C -1.194 175.227 176.300 0.202 0.000 1.079 37 D CA -0.278 53.845 54.000 0.205 0.000 0.854 37 D CB 0.845 41.770 40.800 0.209 0.000 1.148 37 D HN 0.362 nan 8.370 nan 0.000 0.456 38 F N 1.617 121.607 119.950 0.066 0.000 2.576 38 F HA 0.668 5.177 4.527 -0.030 0.000 0.313 38 F C -1.852 173.971 175.800 0.039 0.000 1.078 38 F CA -0.918 57.075 58.000 -0.012 0.000 0.921 38 F CB 1.403 40.307 39.000 -0.159 0.000 1.232 38 F HN -0.009 nan 8.300 nan 0.000 0.459 39 V N 4.034 124.099 119.914 0.251 0.000 2.567 39 V HA 0.655 4.756 4.120 -0.032 0.000 0.298 39 V C -0.790 175.320 176.094 0.027 0.000 1.047 39 V CA -0.561 61.766 62.300 0.045 0.000 0.880 39 V CB 1.405 33.181 31.823 -0.079 0.000 1.009 39 V HN 1.011 nan 8.190 nan 0.000 0.429 40 V N 1.522 121.384 119.914 -0.087 0.000 2.962 40 V HA 1.162 5.263 4.120 -0.032 0.000 0.313 40 V C 0.114 175.887 176.094 -0.535 0.000 1.099 40 V CA -0.052 61.943 62.300 -0.507 0.000 0.971 40 V CB 1.580 32.644 31.823 -1.266 0.000 1.028 40 V HN 1.368 nan 8.190 nan 0.000 0.430 41 G N 1.215 109.577 108.800 -0.731 0.000 2.315 41 G HA2 0.491 4.432 3.960 -0.032 0.000 0.294 41 G HA3 0.491 4.432 3.960 -0.032 0.000 0.294 41 G C -2.167 172.374 174.900 -0.598 0.000 1.300 41 G CA -0.783 43.674 45.100 -1.071 0.000 0.843 41 G HN 0.913 nan 8.290 nan 0.000 0.527 42 L N -0.086 120.891 121.223 -0.410 0.000 2.341 42 L HA 0.911 5.232 4.340 -0.032 0.000 0.267 42 L C 0.893 177.646 176.870 -0.196 0.000 1.009 42 L CA 0.119 54.842 54.840 -0.195 0.000 0.819 42 L CB 2.098 44.131 42.059 -0.044 0.000 1.323 42 L HN 1.360 nan 8.230 nan 0.000 0.425 43 G N -0.110 108.497 108.800 -0.322 0.000 2.586 43 G HA2 0.214 4.155 3.960 -0.032 0.000 0.105 43 G HA3 0.214 4.155 3.960 -0.032 0.000 0.105 43 G C -2.293 172.196 174.900 -0.685 0.000 1.129 43 G CA -0.520 44.156 45.100 -0.707 0.000 1.127 43 G HN 0.421 nan 8.290 nan 0.000 0.532 44 W N 0.854 122.269 121.300 0.192 0.000 2.844 44 W HA 0.437 5.077 4.660 -0.034 0.000 0.340 44 W C 1.228 177.790 176.519 0.071 0.000 1.093 44 W CA 0.112 57.545 57.345 0.147 0.000 1.212 44 W CB 1.671 31.191 29.460 0.100 0.000 1.422 44 W HN 0.791 nan 8.180 nan 0.000 0.515 45 T N -1.878 112.824 114.554 0.247 0.000 2.951 45 T HA -0.028 4.303 4.350 -0.032 0.000 0.268 45 T C 0.566 175.305 174.700 0.065 0.000 1.073 45 T CA 1.148 63.254 62.100 0.010 0.000 1.134 45 T CB -0.099 68.827 68.868 0.096 0.000 0.884 45 T HN 0.213 nan 8.240 nan 0.000 0.479 46 T N 1.558 116.213 114.554 0.168 0.000 2.847 46 T HA 0.640 4.971 4.350 -0.032 0.000 0.291 46 T C 0.297 175.099 174.700 0.170 0.000 0.998 46 T CA -0.646 61.551 62.100 0.162 0.000 0.967 46 T CB 1.417 70.369 68.868 0.139 0.000 0.954 46 T HN 0.454 nan 8.240 nan 0.000 0.441 47 G N 2.036 110.937 108.800 0.168 0.000 2.572 47 G HA2 0.602 4.543 3.960 -0.032 0.000 0.261 47 G HA3 0.602 4.543 3.960 -0.032 0.000 0.261 47 G C -0.136 174.673 174.900 -0.152 0.000 1.197 47 G CA -0.365 44.751 45.100 0.027 0.000 0.870 47 G HN 0.890 nan 8.290 nan 0.000 0.548 48 S N -2.118 113.392 115.700 -0.318 0.000 2.776 48 S HA 0.508 4.958 4.470 -0.032 0.000 0.292 48 S C 0.799 175.178 174.600 -0.368 0.000 1.187 48 S CA 0.251 58.272 58.200 -0.299 0.000 0.834 48 S CB 1.204 64.313 63.200 -0.152 0.000 1.199 48 S HN 1.200 nan 8.310 nan 0.000 0.514 49 S N -0.461 115.108 115.700 -0.218 0.000 2.593 49 S HA 0.167 4.618 4.470 -0.032 0.000 0.217 49 S C 0.175 174.587 174.600 -0.313 0.000 0.966 49 S CA -0.422 57.594 58.200 -0.307 0.000 0.914 49 S CB -1.295 61.866 63.200 -0.066 0.000 0.776 49 S HN 0.650 nan 8.310 nan 0.000 0.523 50 N N 2.302 120.833 118.700 -0.282 0.000 2.412 50 N HA 0.363 5.084 4.740 -0.032 0.000 0.254 50 N C 0.124 175.472 175.510 -0.270 0.000 1.232 50 N CA 0.067 52.964 53.050 -0.254 0.000 0.880 50 N CB 0.367 38.687 38.487 -0.278 0.000 1.076 50 N HN 0.475 nan 8.380 nan 0.000 0.458 51 A N 2.675 125.383 122.820 -0.188 0.000 2.483 51 A HA 0.233 4.533 4.320 -0.032 0.000 0.238 51 A C 0.073 177.606 177.584 -0.085 0.000 1.070 51 A CA 0.091 52.046 52.037 -0.136 0.000 0.770 51 A CB -0.002 18.949 19.000 -0.082 0.000 1.008 51 A HN 0.641 nan 8.150 nan 0.000 0.497 52 I N 1.590 122.150 120.570 -0.016 0.000 2.389 52 I HA 0.279 4.430 4.170 -0.032 0.000 0.288 52 I C -0.189 176.047 176.117 0.197 0.000 0.999 52 I CA -0.172 61.197 61.300 0.115 0.000 1.129 52 I CB 2.167 40.269 38.000 0.170 0.000 1.288 52 I HN 0.541 nan 8.210 nan 0.000 0.444 53 T N 5.847 120.533 114.554 0.220 0.000 2.771 53 T HA 0.516 4.846 4.350 -0.032 0.000 0.281 53 T C -0.864 174.009 174.700 0.287 0.000 0.982 53 T CA -0.382 61.849 62.100 0.218 0.000 0.978 53 T CB 0.571 69.509 68.868 0.116 0.000 0.930 53 T HN 0.447 nan 8.240 nan 0.000 0.447 54 Y N 0.321 120.682 120.300 0.101 0.000 2.545 54 Y HA 0.828 5.360 4.550 -0.030 0.000 0.348 54 Y C -0.611 175.332 175.900 0.071 0.000 1.002 54 Y CA -1.479 56.682 58.100 0.102 0.000 1.039 54 Y CB 1.590 40.123 38.460 0.121 0.000 1.271 54 Y HN 0.495 nan 8.280 nan 0.000 0.467 55 S N 1.997 117.662 115.700 -0.058 0.000 2.614 55 S HA 0.920 5.371 4.470 -0.032 0.000 0.288 55 S C -1.442 173.162 174.600 0.006 0.000 1.137 55 S CA 0.077 58.190 58.200 -0.145 0.000 0.992 55 S CB 0.650 63.802 63.200 -0.080 0.000 1.026 55 S HN 1.494 nan 8.310 nan 0.000 0.486 56 A N 3.834 126.666 122.820 0.019 0.000 2.549 56 A HA 0.742 5.043 4.320 -0.032 0.000 0.297 56 A C -1.369 176.271 177.584 0.092 0.000 1.061 56 A CA -0.750 51.339 52.037 0.087 0.000 0.690 56 A CB 1.420 20.535 19.000 0.190 0.000 1.287 56 A HN 0.738 nan 8.150 nan 0.000 0.402 57 E N 0.814 121.065 120.200 0.086 0.000 2.092 57 E HA 0.408 4.738 4.350 -0.032 0.000 0.271 57 E C -1.899 174.796 176.600 0.158 0.000 0.919 57 E CA -0.137 56.319 56.400 0.093 0.000 0.760 57 E CB 1.530 31.254 29.700 0.040 0.000 1.106 57 E HN 0.489 nan 8.360 nan 0.000 0.408 58 Y N 2.147 122.466 120.300 0.033 0.000 2.326 58 Y HA 0.351 4.881 4.550 -0.032 0.000 0.329 58 Y C -0.930 174.982 175.900 0.021 0.000 0.973 58 Y CA -0.866 57.270 58.100 0.060 0.000 1.162 58 Y CB 1.699 40.237 38.460 0.129 0.000 1.147 58 Y HN 0.359 nan 8.280 nan 0.000 0.456 59 S N 4.899 120.361 115.700 -0.397 0.000 2.622 59 S HA 0.731 5.181 4.470 -0.032 0.000 0.283 59 S C -0.280 173.969 174.600 -0.585 0.000 1.197 59 S CA 0.148 58.101 58.200 -0.411 0.000 1.146 59 S CB -0.085 62.953 63.200 -0.269 0.000 1.007 59 S HN 0.873 nan 8.310 nan 0.000 0.478 60 A N 3.218 125.670 122.820 -0.613 0.000 2.594 60 A HA 0.477 4.778 4.320 -0.032 0.000 0.292 60 A C 0.517 177.975 177.584 -0.210 0.000 1.026 60 A CA -0.338 51.455 52.037 -0.407 0.000 0.983 60 A CB -0.005 18.748 19.000 -0.412 0.000 1.233 60 A HN 0.730 nan 8.150 nan 0.000 0.519 61 S N 0.620 116.200 115.700 -0.199 0.000 2.546 61 S HA 0.387 4.838 4.470 -0.032 0.000 0.290 61 S C 1.207 175.742 174.600 -0.109 0.000 1.290 61 S CA 1.114 59.236 58.200 -0.129 0.000 1.069 61 S CB -0.081 63.049 63.200 -0.117 0.000 0.846 61 S HN 2.099 nan 8.310 nan 0.000 0.495 62 G N 2.930 111.684 108.800 -0.076 0.000 2.314 62 G HA2 -0.161 3.780 3.960 -0.032 0.000 0.292 62 G HA3 -0.161 3.780 3.960 -0.032 0.000 0.292 62 G C -0.073 174.789 174.900 -0.063 0.000 1.059 62 G CA 0.392 45.455 45.100 -0.062 0.000 0.982 62 G HN 1.380 nan 8.290 nan 0.000 0.505 63 S N -1.047 114.612 115.700 -0.068 0.000 2.592 63 S HA 0.603 5.053 4.470 -0.032 0.000 0.275 63 S C 0.092 174.566 174.600 -0.210 0.000 1.169 63 S CA 0.251 58.406 58.200 -0.074 0.000 0.958 63 S CB 1.238 64.485 63.200 0.079 0.000 1.095 63 S HN 0.868 nan 8.310 nan 0.000 0.471 64 S N 3.310 118.727 115.700 -0.472 0.000 2.686 64 S HA 0.462 4.913 4.470 -0.032 0.000 0.324 64 S C -0.180 173.567 174.600 -1.422 0.000 1.172 64 S CA -0.051 57.563 58.200 -0.976 0.000 1.127 64 S CB -0.078 62.260 63.200 -1.437 0.000 1.338 64 S HN 0.660 nan 8.310 nan 0.000 0.547 65 S N 2.684 117.908 115.700 -0.794 0.000 2.556 65 S HA 0.746 5.196 4.470 -0.032 0.000 0.271 65 S C -1.996 172.531 174.600 -0.122 0.000 1.135 65 S CA -0.642 57.287 58.200 -0.452 0.000 0.858 65 S CB 0.714 63.928 63.200 0.023 0.000 1.114 65 S HN 0.420 nan 8.310 nan 0.000 0.468 66 Y N 1.509 121.959 120.300 0.251 0.000 2.462 66 Y HA 0.675 5.204 4.550 -0.034 0.000 0.346 66 Y C -0.529 175.448 175.900 0.127 0.000 0.976 66 Y CA -1.174 57.087 58.100 0.267 0.000 1.044 66 Y CB 1.545 40.148 38.460 0.238 0.000 1.230 66 Y HN 0.567 nan 8.280 nan 0.000 0.455 67 L N 2.995 124.228 121.223 0.017 0.000 2.280 67 L HA 0.932 5.253 4.340 -0.032 0.000 0.287 67 L C -0.714 176.146 176.870 -0.016 0.000 1.023 67 L CA -0.423 54.273 54.840 -0.239 0.000 0.819 67 L CB 0.175 41.710 42.059 -0.874 0.000 1.212 67 L HN 0.722 nan 8.230 nan 0.000 0.420 68 A N 4.075 126.932 122.820 0.063 0.000 2.606 68 A HA 0.715 5.016 4.320 -0.032 0.000 0.293 68 A C -1.465 176.164 177.584 0.075 0.000 1.082 68 A CA -0.649 51.446 52.037 0.097 0.000 0.685 68 A CB 1.422 20.586 19.000 0.274 0.000 1.284 68 A HN 0.354 nan 8.150 nan 0.000 0.408 69 V N 1.815 121.760 119.914 0.051 0.000 2.488 69 V HA 0.362 4.463 4.120 -0.032 0.000 0.277 69 V C -0.584 175.612 176.094 0.171 0.000 1.046 69 V CA 0.323 62.687 62.300 0.107 0.000 0.986 69 V CB 0.470 32.328 31.823 0.058 0.000 0.989 69 V HN 0.784 nan 8.190 nan 0.000 0.475 70 Y N 3.849 124.113 120.300 -0.060 0.000 2.477 70 Y HA 0.833 5.362 4.550 -0.035 0.000 0.347 70 Y C 0.138 175.752 175.900 -0.477 0.000 0.981 70 Y CA -0.157 57.713 58.100 -0.384 0.000 1.033 70 Y CB 2.153 40.415 38.460 -0.330 0.000 1.245 70 Y HN 0.775 nan 8.280 nan 0.000 0.455 71 G N 2.265 109.965 108.800 -1.833 0.000 2.489 71 G HA2 0.409 4.350 3.960 -0.032 0.000 0.305 71 G HA3 0.409 4.350 3.960 -0.032 0.000 0.305 71 G C -2.553 171.252 174.900 -1.825 0.000 1.311 71 G CA -0.911 43.200 45.100 -1.648 0.000 0.813 71 G HN 0.556 nan 8.290 nan 0.000 0.480 72 W N -0.976 119.736 121.300 -0.979 0.000 3.033 72 W HA 0.635 5.271 4.660 -0.039 0.000 0.336 72 W C -0.550 175.938 176.519 -0.052 0.000 1.173 72 W CA -0.712 56.317 57.345 -0.526 0.000 1.185 72 W CB 2.388 31.447 29.460 -0.668 0.000 1.425 72 W HN 0.316 nan 8.180 nan 0.000 0.536 73 V N 3.092 123.148 119.914 0.237 0.000 2.435 73 V HA 0.143 4.244 4.120 -0.032 0.000 0.290 73 V C 0.657 176.787 176.094 0.059 0.000 1.030 73 V CA -0.596 61.750 62.300 0.076 0.000 0.881 73 V CB 1.376 33.093 31.823 -0.176 0.000 0.983 73 V HN 0.628 nan 8.190 nan 0.000 0.445 74 N N 2.519 121.222 118.700 0.004 0.000 2.043 74 N HA -0.111 4.609 4.740 -0.032 0.000 0.193 74 N C -0.149 175.428 175.510 0.112 0.000 1.037 74 N CA 1.779 54.846 53.050 0.027 0.000 0.851 74 N CB 0.023 38.509 38.487 -0.002 0.000 1.027 74 N HN 0.717 nan 8.380 nan 0.000 0.422 75 Y N -0.076 120.166 120.300 -0.097 0.000 2.424 75 Y HA 0.308 4.839 4.550 -0.032 0.000 0.323 75 Y C -2.639 173.185 175.900 -0.127 0.000 1.174 75 Y CA -2.030 56.021 58.100 -0.081 0.000 1.060 75 Y CB 1.218 39.637 38.460 -0.069 0.000 1.314 75 Y HN -0.078 nan 8.280 nan 0.000 0.439 76 P HA 0.078 nan 4.420 nan 0.000 0.268 76 P C -1.037 176.164 177.300 -0.165 0.000 1.204 76 P CA -0.032 62.688 63.100 -0.633 0.000 0.768 76 P CB 0.623 32.025 31.700 -0.498 0.000 0.842 77 Q N 1.673 121.488 119.800 0.025 0.000 2.274 77 Q HA 0.407 4.728 4.340 -0.032 0.000 0.280 77 Q C -0.873 175.254 176.000 0.213 0.000 1.047 77 Q CA -0.035 55.866 55.803 0.163 0.000 0.907 77 Q CB 0.148 29.030 28.738 0.241 0.000 1.171 77 Q HN 0.580 nan 8.270 nan 0.000 0.381 78 A N 4.373 127.315 122.820 0.203 0.000 2.486 78 A HA 0.476 4.777 4.320 -0.032 0.000 0.300 78 A C -1.500 176.013 177.584 -0.117 0.000 1.048 78 A CA -0.703 51.443 52.037 0.183 0.000 0.696 78 A CB 1.858 21.043 19.000 0.309 0.000 1.278 78 A HN 0.794 nan 8.150 nan 0.000 0.405 79 E N 0.944 120.901 120.200 -0.405 0.000 2.199 79 E HA 0.620 4.951 4.350 -0.032 0.000 0.269 79 E C -1.794 174.428 176.600 -0.631 0.000 0.899 79 E CA -0.562 55.159 56.400 -1.132 0.000 0.772 79 E CB 1.334 30.142 29.700 -1.488 0.000 1.155 79 E HN 0.684 nan 8.360 nan 0.000 0.408 80 Y N 1.579 121.413 120.300 -0.776 0.000 2.477 80 Y HA 0.598 5.127 4.550 -0.036 0.000 0.347 80 Y C -1.922 173.670 175.900 -0.514 0.000 0.981 80 Y CA -1.185 56.549 58.100 -0.609 0.000 1.033 80 Y CB 0.960 39.146 38.460 -0.458 0.000 1.245 80 Y HN 0.303 nan 8.280 nan 0.000 0.455 81 Y N 3.610 123.788 120.300 -0.203 0.000 2.338 81 Y HA 0.543 5.072 4.550 -0.036 0.000 0.333 81 Y C -0.652 175.328 175.900 0.133 0.000 0.968 81 Y CA -1.267 56.831 58.100 -0.003 0.000 1.123 81 Y CB 1.926 40.321 38.460 -0.107 0.000 1.165 81 Y HN 0.626 nan 8.280 nan 0.000 0.452 82 I N 4.885 125.633 120.570 0.296 0.000 2.276 82 I HA 0.216 4.367 4.170 -0.032 0.000 0.290 82 I C -0.604 175.590 176.117 0.128 0.000 1.109 82 I CA -0.627 60.738 61.300 0.108 0.000 1.229 82 I CB 0.213 38.064 38.000 -0.248 0.000 1.452 82 I HN 0.271 nan 8.210 nan 0.000 0.497 83 V N 6.617 126.637 119.914 0.177 0.000 2.470 83 V HA 0.078 4.178 4.120 -0.032 0.000 0.276 83 V C 1.172 177.384 176.094 0.196 0.000 1.040 83 V CA -0.009 62.370 62.300 0.133 0.000 1.008 83 V CB 0.803 32.609 31.823 -0.028 0.000 0.990 83 V HN 0.656 nan 8.190 nan 0.000 0.477 84 E N 2.257 122.547 120.200 0.150 0.000 2.099 84 E HA 0.108 4.438 4.350 -0.032 0.000 0.191 84 E C 0.158 176.867 176.600 0.181 0.000 0.962 84 E CA 0.590 57.084 56.400 0.158 0.000 0.826 84 E CB 0.432 30.194 29.700 0.102 0.000 0.788 84 E HN 0.763 nan 8.360 nan 0.000 0.461 85 D N -1.218 119.289 120.400 0.177 0.000 2.645 85 D HA 0.332 4.952 4.640 -0.032 0.000 0.228 85 D C -1.387 175.178 176.300 0.441 0.000 1.148 85 D CA -0.703 53.447 54.000 0.250 0.000 0.860 85 D CB 1.427 42.347 40.800 0.200 0.000 1.548 85 D HN -0.125 nan 8.370 nan 0.000 0.460 86 Y N -0.965 119.544 120.300 0.348 0.000 2.670 86 Y HA 0.724 5.256 4.550 -0.029 0.000 0.334 86 Y C 0.400 176.472 175.900 0.287 0.000 1.185 86 Y CA -0.920 57.422 58.100 0.402 0.000 1.053 86 Y CB 0.711 39.416 38.460 0.409 0.000 1.298 86 Y HN 0.322 nan 8.280 nan 0.000 0.459 87 G N 0.369 109.335 108.800 0.277 0.000 3.056 87 G HA2 0.069 4.009 3.960 -0.032 0.000 0.175 87 G HA3 0.069 4.009 3.960 -0.032 0.000 0.175 87 G C 0.258 175.202 174.900 0.074 0.000 1.894 87 G CA 0.505 45.645 45.100 0.067 0.000 0.910 87 G HN 0.864 nan 8.290 nan 0.000 0.462 88 D N -1.700 118.752 120.400 0.087 0.000 2.360 88 D HA 0.057 4.677 4.640 -0.032 0.000 0.210 88 D C -0.222 176.221 176.300 0.238 0.000 1.047 88 D CA -0.194 53.874 54.000 0.113 0.000 0.854 88 D CB 0.121 40.948 40.800 0.046 0.000 0.936 88 D HN 0.208 nan 8.370 nan 0.000 0.514 89 Y N 1.285 121.677 120.300 0.153 0.000 2.328 89 Y HA 0.410 4.939 4.550 -0.036 0.000 0.336 89 Y C -0.918 175.106 175.900 0.206 0.000 0.960 89 Y CA -1.352 56.843 58.100 0.158 0.000 1.134 89 Y CB 1.084 39.617 38.460 0.122 0.000 1.166 89 Y HN -0.263 nan 8.280 nan 0.000 0.464 90 N N 8.265 126.696 118.700 -0.449 0.000 2.437 90 N HA 0.299 5.020 4.740 -0.032 0.000 0.259 90 N C -2.124 172.849 175.510 -0.896 0.000 0.983 90 N CA -2.428 50.252 53.050 -0.615 0.000 0.937 90 N CB 2.037 40.286 38.487 -0.396 0.000 1.122 90 N HN 0.415 nan 8.380 nan 0.000 0.499 91 P HA -0.020 nan 4.420 nan 0.000 0.222 91 P C 0.712 177.656 177.300 -0.594 0.000 1.147 91 P CA 0.745 63.385 63.100 -0.768 0.000 0.790 91 P CB 0.189 31.164 31.700 -1.208 0.000 0.780 92 c N 0.089 118.416 118.600 -0.455 0.000 2.573 92 c HA 0.081 4.632 4.570 -0.032 0.000 0.273 92 c C 2.796 176.762 174.090 -0.207 0.000 1.346 92 c CA 0.891 57.060 56.329 -0.266 0.000 1.702 92 c CB -2.026 40.382 42.510 -0.169 0.000 1.751 92 c HN 0.375 nan 8.230 nan 0.000 0.583 93 S N 1.348 116.888 115.700 -0.266 0.000 2.388 93 S HA -0.096 4.354 4.470 -0.032 0.000 0.223 93 S C 1.805 176.335 174.600 -0.117 0.000 1.034 93 S CA 1.463 59.557 58.200 -0.177 0.000 0.963 93 S CB -0.481 62.598 63.200 -0.201 0.000 0.827 93 S HN 0.672 nan 8.310 nan 0.000 0.481 94 S N 1.754 117.378 115.700 -0.126 0.000 2.502 94 S HA 0.567 5.017 4.470 -0.032 0.000 0.228 94 S C 0.973 175.533 174.600 -0.067 0.000 1.061 94 S CA 0.093 58.258 58.200 -0.058 0.000 0.935 94 S CB -0.711 62.492 63.200 0.004 0.000 0.809 94 S HN 0.766 nan 8.310 nan 0.000 0.510 95 A N 2.125 124.881 122.820 -0.108 0.000 2.386 95 A HA 0.515 4.816 4.320 -0.032 0.000 0.246 95 A C 0.375 177.919 177.584 -0.065 0.000 1.089 95 A CA -0.155 51.827 52.037 -0.092 0.000 0.790 95 A CB -0.408 18.515 19.000 -0.129 0.000 1.042 95 A HN 0.376 nan 8.150 nan 0.000 0.497 96 T N 1.964 116.488 114.554 -0.050 0.000 2.817 96 T HA 0.234 4.565 4.350 -0.032 0.000 0.295 96 T C 0.655 175.341 174.700 -0.024 0.000 0.958 96 T CA 0.505 62.585 62.100 -0.034 0.000 1.157 96 T CB 0.170 69.017 68.868 -0.034 0.000 0.898 96 T HN 0.719 nan 8.240 nan 0.000 0.536 97 S N 2.097 117.791 115.700 -0.009 0.000 2.564 97 S HA 0.231 4.682 4.470 -0.032 0.000 0.278 97 S C 0.724 175.337 174.600 0.021 0.000 1.333 97 S CA -0.725 57.481 58.200 0.011 0.000 1.048 97 S CB 0.250 63.462 63.200 0.019 0.000 0.900 97 S HN 0.518 nan 8.310 nan 0.000 0.505 98 L N 4.063 125.307 121.223 0.036 0.000 2.781 98 L HA 0.482 4.803 4.340 -0.032 0.000 0.245 98 L C 1.194 178.148 176.870 0.140 0.000 1.118 98 L CA 1.335 56.163 54.840 -0.021 0.000 0.918 98 L CB -0.300 41.655 42.059 -0.173 0.000 1.246 98 L HN 1.060 nan 8.230 nan 0.000 0.526 99 G N -0.974 107.934 108.800 0.180 0.000 2.341 99 G HA2 -0.084 3.857 3.960 -0.032 0.000 0.196 99 G HA3 -0.084 3.857 3.960 -0.032 0.000 0.196 99 G C -0.626 174.369 174.900 0.158 0.000 1.231 99 G CA -0.305 44.926 45.100 0.219 0.000 1.155 99 G HN -0.096 nan 8.290 nan 0.000 0.529 100 T N -0.189 114.432 114.554 0.112 0.000 2.848 100 T HA 0.650 4.980 4.350 -0.032 0.000 0.285 100 T C -0.886 173.632 174.700 -0.304 0.000 0.995 100 T CA 0.108 62.188 62.100 -0.034 0.000 0.970 100 T CB 1.961 70.852 68.868 0.038 0.000 0.976 100 T HN 1.403 nan 8.240 nan 0.000 0.441 101 V N 3.999 123.640 119.914 -0.454 0.000 2.628 101 V HA 0.658 4.759 4.120 -0.032 0.000 0.306 101 V C -1.630 174.376 176.094 -0.146 0.000 1.045 101 V CA -0.860 61.096 62.300 -0.574 0.000 0.905 101 V CB 1.730 32.920 31.823 -1.055 0.000 0.997 101 V HN 0.874 nan 8.190 nan 0.000 0.436 102 Y N 4.878 125.060 120.300 -0.197 0.000 2.331 102 Y HA 0.719 5.250 4.550 -0.033 0.000 0.338 102 Y C -0.005 175.810 175.900 -0.142 0.000 0.992 102 Y CA 0.274 58.327 58.100 -0.077 0.000 1.121 102 Y CB 1.616 40.050 38.460 -0.043 0.000 1.184 102 Y HN 0.678 nan 8.280 nan 0.000 0.469 103 S N 4.688 120.027 115.700 -0.602 0.000 2.533 103 S HA 0.301 4.752 4.470 -0.032 0.000 0.271 103 S C -1.393 172.963 174.600 -0.407 0.000 1.143 103 S CA -0.624 57.272 58.200 -0.507 0.000 0.891 103 S CB 0.708 63.533 63.200 -0.625 0.000 1.105 103 S HN 0.885 nan 8.310 nan 0.000 0.468 104 D N 2.695 122.925 120.400 -0.284 0.000 2.708 104 D HA -0.172 4.449 4.640 -0.032 0.000 0.236 104 D C 0.841 177.070 176.300 -0.118 0.000 1.146 104 D CA 1.669 55.600 54.000 -0.115 0.000 0.662 104 D CB -1.502 39.300 40.800 0.005 0.000 1.059 104 D HN 1.541 nan 8.370 nan 0.000 0.428 105 G N -0.932 107.720 108.800 -0.247 0.000 2.141 105 G HA2 -0.199 3.742 3.960 -0.032 0.000 0.242 105 G HA3 -0.199 3.742 3.960 -0.032 0.000 0.242 105 G C 0.106 174.965 174.900 -0.068 0.000 0.982 105 G CA 0.751 45.822 45.100 -0.049 0.000 0.662 105 G HN 1.064 nan 8.290 nan 0.000 0.527 106 S N -0.902 114.610 115.700 -0.314 0.000 2.537 106 S HA 0.701 5.151 4.470 -0.032 0.000 0.271 106 S C 0.065 174.585 174.600 -0.135 0.000 1.148 106 S CA 0.782 58.906 58.200 -0.127 0.000 0.868 106 S CB 1.174 64.282 63.200 -0.153 0.000 1.115 106 S HN 1.590 nan 8.310 nan 0.000 0.461 107 T N 1.981 116.590 114.554 0.092 0.000 2.918 107 T HA 0.560 4.891 4.350 -0.032 0.000 0.302 107 T C -0.915 173.815 174.700 0.049 0.000 1.045 107 T CA 0.087 62.280 62.100 0.156 0.000 1.114 107 T CB 0.164 69.127 68.868 0.159 0.000 0.965 107 T HN 0.465 nan 8.240 nan 0.000 0.540 108 Y N 0.589 120.878 120.300 -0.018 0.000 2.393 108 Y HA 0.383 4.913 4.550 -0.033 0.000 0.341 108 Y C 0.698 176.602 175.900 0.007 0.000 0.988 108 Y CA -1.047 57.067 58.100 0.023 0.000 1.078 108 Y CB 1.946 40.462 38.460 0.093 0.000 1.203 108 Y HN 0.674 nan 8.280 nan 0.000 0.453 109 Q N 2.100 121.986 119.800 0.142 0.000 2.296 109 Q HA 0.418 4.739 4.340 -0.032 0.000 0.262 109 Q C -1.037 175.057 176.000 0.158 0.000 0.981 109 Q CA -0.357 55.504 55.803 0.097 0.000 0.905 109 Q CB 1.011 29.765 28.738 0.027 0.000 1.186 109 Q HN 0.403 nan 8.270 nan 0.000 0.399 110 V N 3.523 123.532 119.914 0.158 0.000 2.384 110 V HA 0.463 4.563 4.120 -0.032 0.000 0.287 110 V C 0.027 176.219 176.094 0.164 0.000 1.020 110 V CA -0.766 61.683 62.300 0.248 0.000 0.850 110 V CB 0.763 32.815 31.823 0.383 0.000 0.987 110 V HN 0.992 nan 8.190 nan 0.000 0.436 111 c N 1.770 120.456 118.600 0.143 0.000 3.080 111 c HA 0.974 5.525 4.570 -0.032 0.000 0.307 111 c C -0.209 173.918 174.090 0.062 0.000 1.311 111 c CA -0.638 55.730 56.329 0.064 0.000 1.533 111 c CB 1.506 44.011 42.510 -0.007 0.000 1.970 111 c HN 0.859 nan 8.230 nan 0.000 0.467 112 T N 0.629 115.170 114.554 -0.022 0.000 2.868 112 T HA 0.798 5.129 4.350 -0.032 0.000 0.306 112 T C -2.062 172.576 174.700 -0.103 0.000 1.224 112 T CA -0.040 61.972 62.100 -0.146 0.000 1.012 112 T CB 1.682 70.338 68.868 -0.354 0.000 1.221 112 T HN 1.198 nan 8.240 nan 0.000 0.499 113 D N 0.459 120.779 120.400 -0.134 0.000 2.692 113 D HA 0.376 4.997 4.640 -0.032 0.000 0.303 113 D C -1.461 174.734 176.300 -0.175 0.000 1.278 113 D CA -0.373 53.556 54.000 -0.117 0.000 0.852 113 D CB 1.170 41.935 40.800 -0.059 0.000 1.375 113 D HN 0.449 nan 8.370 nan 0.000 0.453 114 T N 0.615 115.068 114.554 -0.167 0.000 2.809 114 T HA 0.519 4.849 4.350 -0.032 0.000 0.284 114 T C -0.299 174.237 174.700 -0.273 0.000 0.992 114 T CA -0.851 61.117 62.100 -0.221 0.000 0.957 114 T CB 1.127 69.899 68.868 -0.161 0.000 0.942 114 T HN 0.155 nan 8.240 nan 0.000 0.439 115 R N 2.371 122.579 120.500 -0.486 0.000 2.312 115 R HA 0.516 4.836 4.340 -0.032 0.000 0.311 115 R C -0.387 175.642 176.300 -0.452 0.000 1.004 115 R CA -0.529 55.245 56.100 -0.543 0.000 0.902 115 R CB 1.050 30.795 30.300 -0.924 0.000 1.073 115 R HN 0.520 nan 8.270 nan 0.000 0.457 116 T N 3.407 117.820 114.554 -0.234 0.000 2.770 116 T HA 0.172 4.503 4.350 -0.032 0.000 0.283 116 T C 0.090 174.757 174.700 -0.056 0.000 0.988 116 T CA -0.750 61.276 62.100 -0.124 0.000 0.957 116 T CB 0.526 69.347 68.868 -0.079 0.000 0.930 116 T HN 0.489 nan 8.240 nan 0.000 0.443 117 N N 2.942 121.643 118.700 0.002 0.000 2.705 117 N HA -0.145 4.575 4.740 -0.032 0.000 0.255 117 N C -0.341 175.218 175.510 0.082 0.000 1.008 117 N CA 0.891 53.973 53.050 0.055 0.000 0.742 117 N CB -0.527 37.980 38.487 0.034 0.000 0.906 117 N HN 0.688 nan 8.380 nan 0.000 0.541 118 E N -0.237 120.054 120.200 0.153 0.000 2.221 118 E HA 0.426 4.757 4.350 -0.032 0.000 0.268 118 E C -2.346 174.444 176.600 0.317 0.000 0.933 118 E CA -1.949 54.581 56.400 0.216 0.000 0.809 118 E CB 0.962 30.782 29.700 0.199 0.000 1.190 118 E HN -0.052 nan 8.360 nan 0.000 0.406 119 P HA -0.112 nan 4.420 nan 0.000 0.259 119 P C -0.420 176.923 177.300 0.071 0.000 1.163 119 P CA 0.810 63.975 63.100 0.110 0.000 0.760 119 P CB 0.407 32.143 31.700 0.060 0.000 0.762 120 S N 2.250 117.885 115.700 -0.108 0.000 2.840 120 S HA 0.440 4.891 4.470 -0.032 0.000 0.307 120 S C 1.028 175.248 174.600 -0.633 0.000 1.180 120 S CA -0.774 57.150 58.200 -0.459 0.000 0.846 120 S CB 0.430 63.395 63.200 -0.392 0.000 1.233 120 S HN 0.322 nan 8.310 nan 0.000 0.548 121 I N -0.793 119.116 120.570 -1.102 0.000 3.111 121 I HA 0.132 4.283 4.170 -0.032 0.000 0.272 121 I C 1.331 177.212 176.117 -0.393 0.000 1.268 121 I CA 0.981 61.822 61.300 -0.765 0.000 1.467 121 I CB -0.904 36.505 38.000 -0.985 0.000 1.087 121 I HN 0.723 nan 8.210 nan 0.000 0.467 122 T N -1.685 112.677 114.554 -0.320 0.000 3.275 122 T HA 0.675 5.006 4.350 -0.032 0.000 0.265 122 T C 1.008 175.650 174.700 -0.096 0.000 0.978 122 T CA -0.029 61.975 62.100 -0.160 0.000 0.923 122 T CB 0.304 69.108 68.868 -0.107 0.000 1.126 122 T HN 0.647 nan 8.240 nan 0.000 0.538 123 G N 1.429 110.168 108.800 -0.101 0.000 4.951 123 G HA2 -0.228 3.713 3.960 -0.032 0.000 0.295 123 G HA3 -0.228 3.713 3.960 -0.032 0.000 0.295 123 G C 0.074 174.968 174.900 -0.010 0.000 1.540 123 G CA 0.051 45.127 45.100 -0.040 0.000 1.044 123 G HN 0.932 nan 8.290 nan 0.000 0.731 124 T N 1.076 115.643 114.554 0.021 0.000 3.293 124 T HA 0.706 5.036 4.350 -0.032 0.000 0.320 124 T C -0.354 174.404 174.700 0.097 0.000 0.995 124 T CA 0.574 62.718 62.100 0.074 0.000 1.041 124 T CB 1.544 70.453 68.868 0.068 0.000 1.058 124 T HN 1.712 nan 8.240 nan 0.000 0.453 125 S N 1.582 117.390 115.700 0.181 0.000 2.688 125 S HA 0.744 5.195 4.470 -0.032 0.000 0.275 125 S C -0.938 173.833 174.600 0.285 0.000 1.175 125 S CA -0.963 57.355 58.200 0.198 0.000 0.818 125 S CB 1.601 64.906 63.200 0.175 0.000 1.157 125 S HN 0.408 nan 8.310 nan 0.000 0.482 126 T N 2.424 117.099 114.554 0.201 0.000 2.744 126 T HA 0.684 5.015 4.350 -0.032 0.000 0.291 126 T C -0.843 173.982 174.700 0.209 0.000 0.957 126 T CA -0.281 61.877 62.100 0.097 0.000 1.002 126 T CB -0.519 68.365 68.868 0.027 0.000 0.919 126 T HN 0.592 nan 8.240 nan 0.000 0.468 127 F N -0.544 119.440 119.950 0.056 0.000 2.626 127 F HA 0.739 5.262 4.527 -0.006 0.000 0.311 127 F C -0.378 175.412 175.800 -0.018 0.000 1.088 127 F CA -1.268 56.766 58.000 0.057 0.000 0.949 127 F CB 0.711 39.808 39.000 0.162 0.000 1.322 127 F HN 0.231 nan 8.300 nan 0.000 0.461 128 T N 1.589 116.211 114.554 0.114 0.000 2.845 128 T HA 0.367 4.698 4.350 -0.032 0.000 0.288 128 T C -0.625 174.018 174.700 -0.096 0.000 0.980 128 T CA -0.541 61.503 62.100 -0.093 0.000 1.071 128 T CB 1.199 69.995 68.868 -0.121 0.000 0.941 128 T HN 0.598 nan 8.240 nan 0.000 0.487 129 Q N 1.561 121.191 119.800 -0.283 0.000 2.256 129 Q HA 0.424 4.745 4.340 -0.032 0.000 0.257 129 Q C -1.376 174.208 176.000 -0.693 0.000 0.936 129 Q CA -0.605 54.983 55.803 -0.358 0.000 0.903 129 Q CB 1.451 30.073 28.738 -0.194 0.000 1.263 129 Q HN 0.637 nan 8.270 nan 0.000 0.440 130 Y N 1.632 121.538 120.300 -0.656 0.000 2.341 130 Y HA 0.432 4.969 4.550 -0.022 0.000 0.338 130 Y C -0.860 174.428 175.900 -1.019 0.000 0.965 130 Y CA -0.579 56.987 58.100 -0.890 0.000 1.108 130 Y CB 1.052 38.665 38.460 -1.411 0.000 1.180 130 Y HN 0.487 nan 8.280 nan 0.000 0.458 131 F N 1.142 120.916 119.950 -0.294 0.000 2.482 131 F HA 0.563 5.066 4.527 -0.040 0.000 0.331 131 F C 0.082 175.947 175.800 0.108 0.000 1.115 131 F CA -0.679 57.261 58.000 -0.100 0.000 0.955 131 F CB 2.054 40.971 39.000 -0.137 0.000 1.136 131 F HN 0.233 nan 8.300 nan 0.000 0.452 132 S N 2.328 118.299 115.700 0.452 0.000 2.530 132 S HA 0.637 5.088 4.470 -0.032 0.000 0.322 132 S C -0.883 173.962 174.600 0.409 0.000 1.085 132 S CA -0.640 57.852 58.200 0.487 0.000 1.096 132 S CB 1.381 64.861 63.200 0.466 0.000 0.988 132 S HN 0.310 nan 8.310 nan 0.000 0.466 133 V N 4.559 124.661 119.914 0.315 0.000 2.378 133 V HA 0.436 4.537 4.120 -0.032 0.000 0.288 133 V C 0.380 176.475 176.094 0.002 0.000 1.016 133 V CA -0.930 61.431 62.300 0.101 0.000 0.840 133 V CB 1.268 33.009 31.823 -0.138 0.000 0.994 133 V HN 0.780 nan 8.190 nan 0.000 0.431 134 R N 2.632 123.014 120.500 -0.198 0.000 2.489 134 R HA 0.087 4.408 4.340 -0.032 0.000 0.287 134 R C 1.049 177.218 176.300 -0.218 0.000 1.053 134 R CA 0.048 55.750 56.100 -0.663 0.000 1.036 134 R CB 0.648 30.590 30.300 -0.596 0.000 0.966 134 R HN 0.803 nan 8.270 nan 0.000 0.432 135 E N 1.707 121.769 120.200 -0.231 0.000 2.028 135 E HA -0.096 4.235 4.350 -0.032 0.000 0.191 135 E C -0.112 176.473 176.600 -0.026 0.000 0.988 135 E CA 1.699 58.063 56.400 -0.061 0.000 0.799 135 E CB 0.200 29.876 29.700 -0.040 0.000 0.755 135 E HN 0.647 nan 8.360 nan 0.000 0.447 136 S N 0.722 116.385 115.700 -0.062 0.000 2.466 136 S HA 0.282 4.732 4.470 -0.032 0.000 0.313 136 S C -0.054 174.529 174.600 -0.029 0.000 1.078 136 S CA -0.485 57.698 58.200 -0.027 0.000 1.115 136 S CB 0.461 63.654 63.200 -0.012 0.000 1.006 136 S HN 0.200 nan 8.310 nan 0.000 0.487 137 T N 1.685 116.238 114.554 -0.001 0.000 2.903 137 T HA 0.452 4.783 4.350 -0.032 0.000 0.314 137 T C 0.088 174.817 174.700 0.049 0.000 1.078 137 T CA -0.595 61.524 62.100 0.032 0.000 1.114 137 T CB 0.095 68.980 68.868 0.029 0.000 0.987 137 T HN 0.958 nan 8.240 nan 0.000 0.548 138 R N -0.110 120.447 120.500 0.096 0.000 2.799 138 R HA 0.672 4.993 4.340 -0.032 0.000 0.270 138 R C 0.208 176.616 176.300 0.180 0.000 1.010 138 R CA -0.751 55.416 56.100 0.111 0.000 0.916 138 R CB 0.876 31.236 30.300 0.100 0.000 1.228 138 R HN 0.631 nan 8.270 nan 0.000 0.469 139 T N -2.883 111.756 114.554 0.142 0.000 3.084 139 T HA 0.269 4.599 4.350 -0.032 0.000 0.270 139 T C -0.001 174.704 174.700 0.007 0.000 1.008 139 T CA 0.192 62.405 62.100 0.190 0.000 0.900 139 T CB -0.154 68.820 68.868 0.177 0.000 1.084 139 T HN 0.718 nan 8.240 nan 0.000 0.538 140 S N -1.069 114.483 115.700 -0.248 0.000 2.547 140 S HA 0.850 5.300 4.470 -0.032 0.000 0.270 140 S C -0.239 174.031 174.600 -0.549 0.000 1.150 140 S CA -0.291 57.482 58.200 -0.712 0.000 0.850 140 S CB 1.629 64.627 63.200 -0.336 0.000 1.118 140 S HN 1.328 nan 8.310 nan 0.000 0.461 141 G N 0.519 108.940 108.800 -0.632 0.000 2.320 141 G HA2 0.384 4.325 3.960 -0.032 0.000 0.274 141 G HA3 0.384 4.325 3.960 -0.032 0.000 0.274 141 G C -1.301 173.596 174.900 -0.006 0.000 1.324 141 G CA -0.252 44.739 45.100 -0.183 0.000 0.957 141 G HN 1.130 nan 8.290 nan 0.000 0.481 142 T N 0.448 115.055 114.554 0.090 0.000 2.779 142 T HA 0.567 4.898 4.350 -0.032 0.000 0.280 142 T C -0.161 174.626 174.700 0.144 0.000 0.987 142 T CA -0.335 61.840 62.100 0.125 0.000 0.966 142 T CB 1.735 70.636 68.868 0.055 0.000 0.933 142 T HN 0.772 nan 8.240 nan 0.000 0.442 143 V N 4.288 124.292 119.914 0.149 0.000 2.348 143 V HA 0.209 4.309 4.120 -0.032 0.000 0.270 143 V C 0.696 176.767 176.094 -0.039 0.000 1.037 143 V CA -0.650 61.687 62.300 0.062 0.000 0.872 143 V CB 0.869 32.702 31.823 0.018 0.000 1.002 143 V HN 0.989 nan 8.190 nan 0.000 0.464 144 T N 5.301 119.813 114.554 -0.070 0.000 3.182 144 T HA 0.077 4.407 4.350 -0.032 0.000 0.274 144 T C 1.478 176.050 174.700 -0.213 0.000 0.997 144 T CA -0.135 61.879 62.100 -0.144 0.000 1.082 144 T CB 0.574 69.351 68.868 -0.151 0.000 1.005 144 T HN 0.421 nan 8.240 nan 0.000 0.688 145 V N 2.596 122.323 119.914 -0.312 0.000 2.332 145 V HA -0.251 3.850 4.120 -0.032 0.000 0.248 145 V C 2.788 178.472 176.094 -0.683 0.000 1.055 145 V CA 2.180 64.129 62.300 -0.585 0.000 1.038 145 V CB -1.088 30.258 31.823 -0.796 0.000 0.651 145 V HN 0.926 nan 8.190 nan 0.000 0.450 146 A N 0.291 122.832 122.820 -0.465 0.000 1.958 146 A HA -0.353 3.948 4.320 -0.032 0.000 0.221 146 A C 2.045 179.482 177.584 -0.246 0.000 1.178 146 A CA 2.622 54.488 52.037 -0.284 0.000 0.642 146 A CB -0.966 17.930 19.000 -0.173 0.000 0.816 146 A HN 0.730 nan 8.150 nan 0.000 0.453 147 N N -1.594 116.914 118.700 -0.320 0.000 2.120 147 N HA -0.155 4.566 4.740 -0.032 0.000 0.188 147 N C 1.755 176.960 175.510 -0.509 0.000 1.024 147 N CA 1.196 54.022 53.050 -0.374 0.000 0.852 147 N CB -0.272 37.940 38.487 -0.459 0.000 1.003 147 N HN 0.630 nan 8.380 nan 0.000 0.424 148 H N -0.072 118.623 119.070 -0.625 0.000 2.333 148 H HA -0.055 4.481 4.556 -0.033 0.000 0.302 148 H C 1.777 176.389 175.328 -1.194 0.000 1.075 148 H CA 0.909 56.327 56.048 -1.049 0.000 1.348 148 H CB -0.331 28.639 29.762 -1.320 0.000 1.393 148 H HN 0.191 nan 8.280 nan 0.000 0.509 149 F N 1.784 121.194 119.950 -0.901 0.000 2.065 149 F HA -0.194 4.316 4.527 -0.029 0.000 0.298 149 F C 2.228 177.922 175.800 -0.177 0.000 1.112 149 F CA 1.135 58.829 58.000 -0.511 0.000 1.212 149 F CB -1.091 37.800 39.000 -0.183 0.000 0.975 149 F HN 0.200 nan 8.300 nan 0.000 0.476 150 N N -1.078 117.652 118.700 0.049 0.000 2.223 150 N HA -0.209 4.511 4.740 -0.032 0.000 0.185 150 N C 1.838 177.384 175.510 0.060 0.000 1.016 150 N CA 0.945 54.028 53.050 0.056 0.000 0.863 150 N CB -0.399 38.100 38.487 0.020 0.000 0.983 150 N HN 0.149 nan 8.380 nan 0.000 0.429 151 F N 0.602 120.474 119.950 -0.130 0.000 2.163 151 F HA -0.110 4.398 4.527 -0.032 0.000 0.297 151 F C 1.461 177.389 175.800 0.213 0.000 1.094 151 F CA 1.076 59.065 58.000 -0.017 0.000 1.290 151 F CB -0.056 38.877 39.000 -0.112 0.000 1.017 151 F HN 0.097 nan 8.300 nan 0.000 0.483 152 W N 0.543 121.922 121.300 0.132 0.000 2.374 152 W HA 0.011 4.658 4.660 -0.022 0.000 0.288 152 W C 2.557 179.059 176.519 -0.029 0.000 1.218 152 W CA 0.972 58.280 57.345 -0.063 0.000 1.245 152 W CB -1.835 27.241 29.460 -0.640 0.000 1.126 152 W HN 0.156 nan 8.180 nan 0.000 0.545 153 A N 0.170 123.130 122.820 0.234 0.000 2.070 153 A HA -0.205 4.096 4.320 -0.032 0.000 0.220 153 A C 1.885 179.477 177.584 0.013 0.000 1.159 153 A CA 1.409 53.535 52.037 0.148 0.000 0.656 153 A CB -0.634 18.434 19.000 0.114 0.000 0.800 153 A HN 0.422 nan 8.150 nan 0.000 0.453 154 Q N -1.330 118.418 119.800 -0.087 0.000 2.403 154 Q HA 0.043 4.364 4.340 -0.032 0.000 0.203 154 Q C 0.354 176.068 176.000 -0.477 0.000 0.932 154 Q CA 0.364 55.982 55.803 -0.308 0.000 0.945 154 Q CB 0.190 28.630 28.738 -0.496 0.000 1.045 154 Q HN 0.817 nan 8.270 nan 0.000 0.511 155 H N -2.147 116.918 119.070 -0.008 0.000 2.785 155 H HA 0.284 4.819 4.556 -0.035 0.000 0.268 155 H C 0.895 176.322 175.328 0.166 0.000 1.153 155 H CA 0.655 56.750 56.048 0.078 0.000 1.111 155 H CB 1.631 31.479 29.762 0.143 0.000 1.633 155 H HN 0.363 nan 8.280 nan 0.000 0.576 156 G N 1.311 110.217 108.800 0.176 0.000 2.231 156 G HA2 -0.257 3.683 3.960 -0.032 0.000 0.206 156 G HA3 -0.257 3.683 3.960 -0.032 0.000 0.206 156 G C 0.007 174.982 174.900 0.125 0.000 0.996 156 G CA -0.295 44.895 45.100 0.150 0.000 0.645 156 G HN 0.282 nan 8.290 nan 0.000 0.498 157 F N 3.171 123.033 119.950 -0.147 0.000 2.578 157 F HA 0.483 4.988 4.527 -0.038 0.000 0.376 157 F C 1.560 177.216 175.800 -0.239 0.000 1.085 157 F CA 1.023 58.780 58.000 -0.404 0.000 1.260 157 F CB 1.015 39.548 39.000 -0.779 0.000 1.095 157 F HN 0.101 nan 8.300 nan 0.000 0.573 158 G N 3.654 111.923 108.800 -0.885 0.000 2.469 158 G HA2 -0.379 3.561 3.960 -0.032 0.000 0.219 158 G HA3 -0.379 3.561 3.960 -0.032 0.000 0.219 158 G C 1.028 175.504 174.900 -0.706 0.000 1.150 158 G CA 0.986 45.655 45.100 -0.719 0.000 0.763 158 G HN 0.916 nan 8.290 nan 0.000 0.561 159 N N -1.223 116.846 118.700 -1.051 0.000 2.753 159 N HA -0.216 4.505 4.740 -0.032 0.000 0.251 159 N C 0.237 175.438 175.510 -0.515 0.000 1.097 159 N CA 1.564 54.340 53.050 -0.456 0.000 0.786 159 N CB -1.307 37.136 38.487 -0.074 0.000 1.137 159 N HN 0.900 nan 8.380 nan 0.000 0.566 160 S N -2.896 112.206 115.700 -0.997 0.000 2.727 160 S HA 0.476 4.927 4.470 -0.032 0.000 0.278 160 S C -0.709 173.189 174.600 -1.170 0.000 1.186 160 S CA 0.023 57.572 58.200 -1.085 0.000 0.836 160 S CB 1.431 64.347 63.200 -0.473 0.000 1.186 160 S HN 0.168 nan 8.310 nan 0.000 0.499 161 D N 0.075 120.043 120.400 -0.721 0.000 2.737 161 D HA -0.136 4.485 4.640 -0.032 0.000 0.238 161 D C -1.067 175.010 176.300 -0.372 0.000 1.157 161 D CA 0.591 54.352 54.000 -0.399 0.000 0.694 161 D CB -1.661 38.989 40.800 -0.250 0.000 1.021 161 D HN 0.417 nan 8.370 nan 0.000 0.420 162 F N 0.761 120.684 119.950 -0.046 0.000 2.389 162 F HA 0.338 4.846 4.527 -0.033 0.000 0.337 162 F C 1.751 177.547 175.800 -0.006 0.000 1.112 162 F CA -0.483 57.513 58.000 -0.008 0.000 1.192 162 F CB 0.484 39.522 39.000 0.064 0.000 1.185 162 F HN -0.026 nan 8.300 nan 0.000 0.552 163 N N 0.413 119.217 118.700 0.173 0.000 2.694 163 N HA 0.125 4.845 4.740 -0.032 0.000 0.303 163 N C -0.686 174.832 175.510 0.014 0.000 1.364 163 N CA -0.412 52.656 53.050 0.031 0.000 0.862 163 N CB 0.164 38.594 38.487 -0.095 0.000 1.107 163 N HN 0.481 nan 8.380 nan 0.000 0.512 164 Y N 0.428 120.655 120.300 -0.121 0.000 2.385 164 Y HA 0.283 4.815 4.550 -0.030 0.000 0.346 164 Y C 0.014 175.895 175.900 -0.033 0.000 1.270 164 Y CA -0.505 57.458 58.100 -0.229 0.000 1.472 164 Y CB 0.185 38.177 38.460 -0.779 0.000 1.354 164 Y HN 0.328 nan 8.280 nan 0.000 0.611 165 Q N 2.463 122.447 119.800 0.307 0.000 2.271 165 Q HA 0.646 4.967 4.340 -0.032 0.000 0.268 165 Q C -1.962 174.314 176.000 0.461 0.000 1.021 165 Q CA -0.956 55.046 55.803 0.331 0.000 0.802 165 Q CB 2.228 31.180 28.738 0.357 0.000 1.282 165 Q HN 0.928 nan 8.270 nan 0.000 0.431 166 V N 0.109 120.238 119.914 0.359 0.000 3.078 166 V HA 0.710 4.811 4.120 -0.032 0.000 0.311 166 V C -0.807 175.437 176.094 0.249 0.000 1.138 166 V CA -0.912 61.553 62.300 0.276 0.000 1.007 166 V CB 1.950 33.924 31.823 0.250 0.000 1.045 166 V HN 0.476 nan 8.190 nan 0.000 0.432 167 V N 2.662 122.702 119.914 0.209 0.000 2.385 167 V HA 0.772 4.872 4.120 -0.032 0.000 0.269 167 V C 0.703 176.957 176.094 0.267 0.000 1.043 167 V CA 0.636 63.071 62.300 0.225 0.000 0.906 167 V CB 0.535 32.515 31.823 0.262 0.000 0.995 167 V HN 1.381 nan 8.190 nan 0.000 0.467 168 A N 5.059 128.020 122.820 0.234 0.000 2.380 168 A HA 0.899 5.200 4.320 -0.032 0.000 0.315 168 A C -0.894 176.853 177.584 0.272 0.000 1.101 168 A CA -0.611 51.542 52.037 0.194 0.000 0.771 168 A CB 1.967 21.026 19.000 0.100 0.000 1.287 168 A HN 0.566 nan 8.150 nan 0.000 0.436 169 V N 1.090 121.189 119.914 0.309 0.000 2.384 169 V HA 0.705 4.805 4.120 -0.032 0.000 0.287 169 V C 0.332 176.464 176.094 0.062 0.000 1.020 169 V CA -0.055 62.424 62.300 0.299 0.000 0.850 169 V CB 1.082 33.218 31.823 0.521 0.000 0.987 169 V HN 1.286 nan 8.190 nan 0.000 0.436 170 A N 4.022 126.787 122.820 -0.093 0.000 2.401 170 A HA 1.056 5.356 4.320 -0.032 0.000 0.310 170 A C -0.411 176.732 177.584 -0.735 0.000 1.075 170 A CA -0.209 51.544 52.037 -0.473 0.000 0.746 170 A CB 1.998 20.970 19.000 -0.045 0.000 1.277 170 A HN 1.629 nan 8.150 nan 0.000 0.425 171 A N -0.046 122.015 122.820 -1.265 0.000 2.594 171 A HA 0.648 4.948 4.320 -0.032 0.000 0.296 171 A C -0.879 176.426 177.584 -0.465 0.000 1.061 171 A CA 0.028 51.525 52.037 -0.899 0.000 0.689 171 A CB 0.334 18.727 19.000 -1.012 0.000 1.280 171 A HN 2.078 nan 8.150 nan 0.000 0.406 172 W N 0.902 121.995 121.300 -0.345 0.000 2.079 172 W HA 0.539 5.185 4.660 -0.023 0.000 0.285 172 W C 0.070 176.538 176.519 -0.086 0.000 0.891 172 W CA 0.282 57.514 57.345 -0.187 0.000 1.308 172 W CB -0.141 29.206 29.460 -0.189 0.000 1.047 172 W HN 1.273 nan 8.180 nan 0.000 0.522 173 S N 0.220 115.708 115.700 -0.352 0.000 2.567 173 S HA 0.761 5.212 4.470 -0.032 0.000 0.270 173 S C 0.074 174.601 174.600 -0.120 0.000 1.152 173 S CA -0.199 57.900 58.200 -0.168 0.000 0.835 173 S CB 1.128 64.227 63.200 -0.169 0.000 1.115 173 S HN 1.497 nan 8.310 nan 0.000 0.459 174 G N 0.491 109.289 108.800 -0.004 0.000 2.741 174 G HA2 0.425 4.366 3.960 -0.032 0.000 0.222 174 G HA3 0.425 4.366 3.960 -0.032 0.000 0.222 174 G C -0.119 174.880 174.900 0.165 0.000 1.364 174 G CA -0.134 44.988 45.100 0.036 0.000 0.866 174 G HN 2.153 nan 8.290 nan 0.000 0.555 175 A N -0.897 121.960 122.820 0.062 0.000 2.380 175 A HA 1.200 5.501 4.320 -0.032 0.000 0.315 175 A C 0.594 177.919 177.584 -0.432 0.000 1.101 175 A CA 0.543 52.530 52.037 -0.083 0.000 0.771 175 A CB 1.756 20.694 19.000 -0.104 0.000 1.287 175 A HN 2.786 nan 8.150 nan 0.000 0.436 176 G N -0.730 107.323 108.800 -1.245 0.000 2.430 176 G HA2 0.692 4.633 3.960 -0.032 0.000 0.300 176 G HA3 0.692 4.633 3.960 -0.032 0.000 0.300 176 G C -0.882 172.865 174.900 -1.922 0.000 1.330 176 G CA 0.306 44.526 45.100 -1.467 0.000 0.813 176 G HN 2.040 nan 8.290 nan 0.000 0.487 177 S N -1.627 113.256 115.700 -1.362 0.000 2.537 177 S HA 0.960 5.411 4.470 -0.032 0.000 0.270 177 S C -0.627 173.701 174.600 -0.454 0.000 1.142 177 S CA 0.177 57.849 58.200 -0.880 0.000 0.870 177 S CB 1.676 64.575 63.200 -0.502 0.000 1.112 177 S HN 2.525 nan 8.310 nan 0.000 0.466 178 A N 0.885 123.570 122.820 -0.225 0.000 2.594 178 A HA 0.922 5.223 4.320 -0.032 0.000 0.295 178 A C -0.682 176.860 177.584 -0.069 0.000 1.071 178 A CA -0.593 51.487 52.037 0.071 0.000 0.685 178 A CB 1.658 20.976 19.000 0.529 0.000 1.285 178 A HN 1.614 nan 8.150 nan 0.000 0.405 179 S N 0.230 115.906 115.700 -0.040 0.000 2.572 179 S HA 0.719 5.170 4.470 -0.032 0.000 0.274 179 S C -1.435 173.073 174.600 -0.153 0.000 1.150 179 S CA -0.344 57.793 58.200 -0.105 0.000 0.944 179 S CB 1.280 64.457 63.200 -0.038 0.000 1.071 179 S HN 1.380 nan 8.310 nan 0.000 0.479 180 V N 3.178 122.877 119.914 -0.357 0.000 2.925 180 V HA 0.731 4.832 4.120 -0.032 0.000 0.311 180 V C -0.522 175.466 176.094 -0.176 0.000 1.104 180 V CA -0.706 61.397 62.300 -0.328 0.000 0.954 180 V CB 2.373 33.806 31.823 -0.651 0.000 1.022 180 V HN 0.902 nan 8.190 nan 0.000 0.427 181 T N 3.839 118.388 114.554 -0.007 0.000 2.886 181 T HA 0.695 5.025 4.350 -0.032 0.000 0.292 181 T C -0.681 174.105 174.700 0.143 0.000 1.012 181 T CA -0.255 61.884 62.100 0.065 0.000 0.982 181 T CB 1.563 70.459 68.868 0.047 0.000 1.018 181 T HN 0.439 nan 8.240 nan 0.000 0.451 182 I N 2.383 123.053 120.570 0.167 0.000 2.354 182 I HA 0.333 4.484 4.170 -0.032 0.000 0.286 182 I C 0.727 176.952 176.117 0.179 0.000 1.007 182 I CA -0.463 60.961 61.300 0.207 0.000 1.167 182 I CB 1.379 39.498 38.000 0.199 0.000 1.320 182 I HN 0.532 nan 8.210 nan 0.000 0.458 183 S N 0.000 115.805 115.700 0.176 0.000 2.498 183 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 183 S CA 0.000 58.284 58.200 0.140 0.000 1.107 183 S CB 0.000 63.262 63.200 0.103 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517