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 3cvi_1_H DATA FIRST_RESID 1 DATA SEQUENCE VLLQQSGPEL VKPGASVKIP cKASGYTFTD YNMDWVKQSH GKSLEWIGDI DATA SEQUENCE NPNNGGTIYN QKFKGKATLT VDKSSSAAYM EVRSLTSEDT AVYYcARKPY DATA SEQUENCE YGNFAWFAYW GQGTLVTVSA AKTTPPSVYP LAPGXXXXXX SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 1 V CB 0.000 31.397 31.823 -0.710 0.000 1.184 2 L N 6.267 127.509 121.223 0.031 0.000 2.410 2 L HA 0.803 5.085 4.340 -0.098 0.000 0.270 2 L C -1.493 175.416 176.870 0.064 0.000 0.983 2 L CA -0.170 54.700 54.840 0.050 0.000 0.822 2 L CB 1.902 43.979 42.059 0.029 0.000 1.285 2 L HN 0.594 nan 8.230 nan 0.000 0.409 3 L N 5.126 126.395 121.223 0.076 0.000 2.318 3 L HA 0.515 4.797 4.340 -0.098 0.000 0.277 3 L C -0.452 176.450 176.870 0.052 0.000 1.008 3 L CA -0.357 54.519 54.840 0.060 0.000 0.846 3 L CB 1.543 43.638 42.059 0.059 0.000 1.220 3 L HN 0.673 nan 8.230 nan 0.000 0.423 4 Q N 3.989 123.806 119.800 0.028 0.000 2.303 4 Q HA 0.384 4.666 4.340 -0.098 0.000 0.257 4 Q C -1.136 174.892 176.000 0.046 0.000 0.941 4 Q CA -0.455 55.369 55.803 0.035 0.000 0.931 4 Q CB 1.456 30.204 28.738 0.017 0.000 1.215 4 Q HN 0.582 nan 8.270 nan 0.000 0.437 5 Q N 1.451 121.291 119.800 0.066 0.000 2.348 5 Q HA 0.367 4.649 4.340 -0.098 0.000 0.271 5 Q C -0.522 175.526 176.000 0.080 0.000 1.067 5 Q CA -0.736 55.122 55.803 0.091 0.000 0.839 5 Q CB 2.206 31.009 28.738 0.108 0.000 1.354 5 Q HN 0.849 nan 8.270 nan 0.000 0.447 6 S N 0.157 115.912 115.700 0.092 0.000 2.600 6 S HA 0.421 4.832 4.470 -0.098 0.000 0.265 6 S C 0.616 175.249 174.600 0.056 0.000 1.325 6 S CA -0.334 57.907 58.200 0.069 0.000 1.002 6 S CB 0.733 63.977 63.200 0.073 0.000 0.921 6 S HN 0.711 nan 8.310 nan 0.000 0.554 7 G N 0.419 109.242 108.800 0.038 0.000 2.570 7 G HA2 0.451 4.352 3.960 -0.098 0.000 0.276 7 G HA3 0.451 4.352 3.960 -0.098 0.000 0.276 7 G C -2.680 172.235 174.900 0.026 0.000 1.346 7 G CA -1.543 43.571 45.100 0.025 0.000 1.034 7 G HN 0.633 nan 8.290 nan 0.000 0.512 8 P HA 0.075 nan 4.420 nan 0.000 0.264 8 P C -0.497 176.819 177.300 0.027 0.000 1.179 8 P CA 0.650 63.759 63.100 0.016 0.000 0.763 8 P CB 0.482 32.178 31.700 -0.008 0.000 0.806 9 E N 2.686 122.914 120.200 0.046 0.000 2.176 9 E HA 0.370 4.661 4.350 -0.098 0.000 0.267 9 E C -0.594 176.048 176.600 0.070 0.000 0.893 9 E CA -0.570 55.861 56.400 0.052 0.000 0.761 9 E CB 1.535 31.269 29.700 0.057 0.000 1.133 9 E HN 0.375 nan 8.360 nan 0.000 0.409 10 L N 3.013 124.279 121.223 0.071 0.000 2.287 10 L HA 0.468 4.749 4.340 -0.098 0.000 0.287 10 L C -0.205 176.728 176.870 0.106 0.000 1.022 10 L CA -1.051 53.859 54.840 0.116 0.000 0.814 10 L CB 1.403 43.541 42.059 0.131 0.000 1.217 10 L HN 0.257 nan 8.230 nan 0.000 0.420 11 V N 0.103 120.084 119.914 0.111 0.000 2.876 11 V HA 0.605 4.666 4.120 -0.098 0.000 0.312 11 V C -0.451 175.688 176.094 0.075 0.000 1.085 11 V CA -1.111 61.234 62.300 0.075 0.000 0.945 11 V CB 1.967 33.819 31.823 0.048 0.000 1.017 11 V HN 0.464 nan 8.190 nan 0.000 0.428 12 K N 2.696 123.125 120.400 0.049 0.000 2.202 12 K HA 0.495 4.756 4.320 -0.098 0.000 0.264 12 K C -2.630 173.983 176.600 0.022 0.000 1.010 12 K CA -2.055 54.251 56.287 0.032 0.000 0.940 12 K CB 0.857 33.368 32.500 0.018 0.000 0.983 12 K HN 0.541 nan 8.250 nan 0.000 0.475 13 P HA 0.018 nan 4.420 nan 0.000 0.266 13 P C 0.685 177.987 177.300 0.003 0.000 1.195 13 P CA 0.685 63.791 63.100 0.011 0.000 0.768 13 P CB 0.482 32.183 31.700 0.001 0.000 0.838 14 G N 1.083 109.885 108.800 0.003 0.000 2.268 14 G HA2 -0.209 3.692 3.960 -0.098 0.000 0.240 14 G HA3 -0.209 3.692 3.960 -0.098 0.000 0.240 14 G C 0.541 175.436 174.900 -0.008 0.000 1.010 14 G CA 0.155 45.252 45.100 -0.004 0.000 0.618 14 G HN 0.850 nan 8.290 nan 0.000 0.516 15 A N -0.194 122.623 122.820 -0.005 0.000 2.250 15 A HA 0.851 5.112 4.320 -0.098 0.000 0.283 15 A C 0.636 178.208 177.584 -0.021 0.000 1.206 15 A CA 0.962 52.993 52.037 -0.011 0.000 0.840 15 A CB 0.690 19.687 19.000 -0.004 0.000 1.220 15 A HN 1.142 nan 8.150 nan 0.000 0.505 16 S N -1.985 113.697 115.700 -0.031 0.000 2.566 16 S HA 0.642 5.054 4.470 -0.098 0.000 0.298 16 S C -1.044 173.524 174.600 -0.054 0.000 1.083 16 S CA -0.491 57.679 58.200 -0.049 0.000 0.978 16 S CB 1.669 64.835 63.200 -0.057 0.000 1.073 16 S HN 1.226 nan 8.310 nan 0.000 0.491 17 V N 1.867 121.734 119.914 -0.078 0.000 2.841 17 V HA 0.652 4.713 4.120 -0.098 0.000 0.310 17 V C -1.453 174.574 176.094 -0.111 0.000 1.090 17 V CA -0.742 61.512 62.300 -0.077 0.000 0.930 17 V CB 1.992 33.776 31.823 -0.065 0.000 1.014 17 V HN 0.848 nan 8.190 nan 0.000 0.425 18 K N 6.212 126.556 120.400 -0.093 0.000 2.425 18 K HA 0.602 4.863 4.320 -0.098 0.000 0.259 18 K C -1.125 175.454 176.600 -0.034 0.000 0.978 18 K CA -0.542 55.683 56.287 -0.103 0.000 0.883 18 K CB 1.134 33.552 32.500 -0.137 0.000 1.110 18 K HN 0.715 nan 8.250 nan 0.000 0.436 19 I N 7.532 128.080 120.570 -0.038 0.000 2.312 19 I HA 0.267 4.378 4.170 -0.098 0.000 0.291 19 I C -1.942 174.348 176.117 0.288 0.000 1.031 19 I CA -2.103 59.248 61.300 0.085 0.000 1.293 19 I CB 1.212 39.236 38.000 0.040 0.000 1.403 19 I HN 0.479 nan 8.210 nan 0.000 0.484 20 P HA 0.157 nan 4.420 nan 0.000 0.290 20 P C -1.137 176.338 177.300 0.291 0.000 1.275 20 P CA -0.607 62.741 63.100 0.413 0.000 0.841 20 P CB 1.991 33.929 31.700 0.397 0.000 1.042 21 c N 4.093 122.777 118.600 0.141 0.000 2.654 21 c HA 0.439 4.950 4.570 -0.098 0.000 0.315 21 c C -0.085 173.959 174.090 -0.076 0.000 1.054 21 c CA -0.681 55.669 56.329 0.036 0.000 1.419 21 c CB -0.912 41.558 42.510 -0.067 0.000 1.889 21 c HN 0.538 nan 8.230 nan 0.000 0.447 22 K N 3.914 124.273 120.400 -0.068 0.000 2.312 22 K HA 0.690 4.952 4.320 -0.098 0.000 0.287 22 K C 0.038 176.574 176.600 -0.107 0.000 1.062 22 K CA 0.260 56.468 56.287 -0.132 0.000 0.934 22 K CB 0.905 33.355 32.500 -0.084 0.000 1.027 22 K HN 0.823 nan 8.250 nan 0.000 0.478 23 A N 3.151 125.863 122.820 -0.179 0.000 2.320 23 A HA 0.751 5.013 4.320 -0.098 0.000 0.334 23 A C -0.880 176.567 177.584 -0.228 0.000 1.147 23 A CA -0.310 51.666 52.037 -0.102 0.000 0.820 23 A CB 0.924 19.965 19.000 0.067 0.000 1.218 23 A HN 0.892 nan 8.150 nan 0.000 0.482 24 S N -0.563 115.027 115.700 -0.183 0.000 2.587 24 S HA 0.683 5.094 4.470 -0.098 0.000 0.269 24 S C 0.258 174.788 174.600 -0.118 0.000 1.154 24 S CA 0.246 58.326 58.200 -0.200 0.000 0.824 24 S CB 0.922 64.052 63.200 -0.116 0.000 1.118 24 S HN 2.658 nan 8.310 nan 0.000 0.462 25 G N 0.008 108.746 108.800 -0.104 0.000 2.175 25 G HA2 -0.032 3.869 3.960 -0.098 0.000 0.244 25 G HA3 -0.032 3.869 3.960 -0.098 0.000 0.244 25 G C -0.283 174.650 174.900 0.056 0.000 0.982 25 G CA 0.862 45.954 45.100 -0.014 0.000 0.641 25 G HN 2.240 nan 8.290 nan 0.000 0.527 26 Y N -2.527 117.721 120.300 -0.087 0.000 2.713 26 Y HA 0.654 5.145 4.550 -0.099 0.000 0.335 26 Y C -0.087 175.833 175.900 0.034 0.000 1.222 26 Y CA -0.827 57.225 58.100 -0.080 0.000 1.061 26 Y CB 0.244 38.535 38.460 -0.280 0.000 1.314 26 Y HN 0.167 nan 8.280 nan 0.000 0.453 27 T N 3.953 118.650 114.554 0.239 0.000 2.840 27 T HA 0.040 4.332 4.350 -0.098 0.000 0.276 27 T C 0.686 175.544 174.700 0.264 0.000 0.912 27 T CA 0.077 62.290 62.100 0.189 0.000 1.116 27 T CB -0.438 68.567 68.868 0.229 0.000 0.895 27 T HN 0.620 nan 8.240 nan 0.000 0.570 28 F N 4.142 123.973 119.950 -0.199 0.000 2.085 28 F HA -0.271 4.197 4.527 -0.099 0.000 0.299 28 F C 2.537 178.439 175.800 0.169 0.000 1.096 28 F CA 2.387 60.307 58.000 -0.134 0.000 1.227 28 F CB -0.811 38.076 39.000 -0.189 0.000 0.983 28 F HN 0.590 nan 8.300 nan 0.000 0.482 29 T N -3.209 111.341 114.554 -0.006 0.000 3.163 29 T HA -0.056 4.236 4.350 -0.098 0.000 0.260 29 T C 1.246 175.917 174.700 -0.047 0.000 1.156 29 T CA 0.985 63.017 62.100 -0.114 0.000 1.072 29 T CB -0.421 68.450 68.868 0.005 0.000 0.937 29 T HN 0.245 nan 8.240 nan 0.000 0.528 30 D N 0.113 120.569 120.400 0.093 0.000 2.339 30 D HA 0.175 4.757 4.640 -0.098 0.000 0.217 30 D C -0.658 175.472 176.300 -0.283 0.000 1.050 30 D CA 0.210 54.197 54.000 -0.022 0.000 0.856 30 D CB 0.223 41.053 40.800 0.050 0.000 0.922 30 D HN 0.540 nan 8.370 nan 0.000 0.518 31 Y N 0.178 120.454 120.300 -0.040 0.000 2.442 31 Y HA 0.286 4.777 4.550 -0.099 0.000 0.344 31 Y C 0.305 176.110 175.900 -0.158 0.000 0.976 31 Y CA -1.340 56.694 58.100 -0.109 0.000 1.040 31 Y CB 1.226 39.595 38.460 -0.152 0.000 1.228 31 Y HN -0.357 nan 8.280 nan 0.000 0.451 32 N N 1.908 120.594 118.700 -0.024 0.000 2.467 32 N HA 0.390 5.072 4.740 -0.098 0.000 0.262 32 N C -0.958 174.557 175.510 0.007 0.000 1.234 32 N CA -0.240 52.788 53.050 -0.037 0.000 0.952 32 N CB 0.615 39.080 38.487 -0.037 0.000 1.158 32 N HN 0.592 nan 8.380 nan 0.000 0.463 33 M N 0.926 120.531 119.600 0.008 0.000 2.393 33 M HA 0.413 4.834 4.480 -0.098 0.000 0.316 33 M C -1.546 174.759 176.300 0.008 0.000 1.087 33 M CA -0.401 54.890 55.300 -0.015 0.000 0.937 33 M CB 1.479 34.078 32.600 -0.001 0.000 1.668 33 M HN 0.400 nan 8.290 nan 0.000 0.438 34 D N 2.098 122.428 120.400 -0.117 0.000 2.450 34 D HA 0.685 5.266 4.640 -0.098 0.000 0.238 34 D C -1.760 174.294 176.300 -0.409 0.000 1.020 34 D CA 0.281 54.250 54.000 -0.052 0.000 1.010 34 D CB 1.153 42.057 40.800 0.173 0.000 1.342 34 D HN 0.543 nan 8.370 nan 0.000 0.530 35 W N -0.074 121.084 121.300 -0.236 0.000 2.915 35 W HA 0.669 5.275 4.660 -0.090 0.000 0.337 35 W C -1.123 175.272 176.519 -0.207 0.000 1.102 35 W CA -0.702 56.528 57.345 -0.192 0.000 1.224 35 W CB 1.465 30.831 29.460 -0.156 0.000 1.416 35 W HN -0.025 nan 8.180 nan 0.000 0.503 36 V N 2.354 122.368 119.914 0.166 0.000 2.789 36 V HA 0.476 4.538 4.120 -0.098 0.000 0.311 36 V C -0.600 175.644 176.094 0.251 0.000 1.073 36 V CA -1.559 60.860 62.300 0.198 0.000 0.921 36 V CB 1.962 33.958 31.823 0.289 0.000 1.009 36 V HN 0.433 nan 8.190 nan 0.000 0.426 37 K N 3.292 123.764 120.400 0.120 0.000 2.221 37 K HA 0.665 4.927 4.320 -0.098 0.000 0.258 37 K C -0.946 175.663 176.600 0.015 0.000 0.944 37 K CA -0.557 55.695 56.287 -0.059 0.000 0.823 37 K CB 1.755 34.191 32.500 -0.108 0.000 1.113 37 K HN 0.778 nan 8.250 nan 0.000 0.431 38 Q N 2.721 122.471 119.800 -0.084 0.000 2.275 38 Q HA 0.265 4.547 4.340 -0.098 0.000 0.266 38 Q C -1.444 174.525 176.000 -0.051 0.000 1.002 38 Q CA -0.585 55.232 55.803 0.023 0.000 0.761 38 Q CB 1.769 30.602 28.738 0.158 0.000 1.255 38 Q HN 0.713 nan 8.270 nan 0.000 0.446 39 S N 2.297 118.004 115.700 0.012 0.000 2.601 39 S HA 0.146 4.558 4.470 -0.098 0.000 0.271 39 S C -0.295 174.362 174.600 0.095 0.000 1.305 39 S CA -0.641 57.584 58.200 0.041 0.000 1.022 39 S CB 0.634 63.881 63.200 0.078 0.000 0.940 39 S HN 0.623 nan 8.310 nan 0.000 0.525 40 H N 1.335 120.418 119.070 0.022 0.000 3.214 40 H HA -0.024 4.473 4.556 -0.099 0.000 0.291 40 H C 1.461 176.813 175.328 0.040 0.000 0.926 40 H CA 1.461 57.530 56.048 0.035 0.000 1.409 40 H CB -0.529 29.262 29.762 0.049 0.000 1.406 40 H HN 1.063 nan 8.280 nan 0.000 0.561 41 G N 4.459 113.384 108.800 0.207 0.000 2.341 41 G HA2 -0.284 3.617 3.960 -0.098 0.000 0.292 41 G HA3 -0.284 3.617 3.960 -0.098 0.000 0.292 41 G C 0.222 175.198 174.900 0.128 0.000 1.021 41 G CA 1.036 46.248 45.100 0.188 0.000 0.905 41 G HN 0.686 nan 8.290 nan 0.000 0.508 42 K N -1.125 119.336 120.400 0.101 0.000 2.208 42 K HA 0.711 4.972 4.320 -0.098 0.000 0.241 42 K C 0.461 177.109 176.600 0.080 0.000 1.087 42 K CA -0.429 55.912 56.287 0.090 0.000 0.883 42 K CB 1.205 33.763 32.500 0.097 0.000 1.360 42 K HN 0.113 nan 8.250 nan 0.000 0.496 43 S N -0.041 115.713 115.700 0.090 0.000 2.681 43 S HA 0.418 4.830 4.470 -0.098 0.000 0.270 43 S C -0.409 174.264 174.600 0.122 0.000 1.209 43 S CA -0.708 57.550 58.200 0.097 0.000 0.988 43 S CB 0.273 63.535 63.200 0.102 0.000 1.006 43 S HN 0.328 nan 8.310 nan 0.000 0.558 44 L N 1.883 123.192 121.223 0.142 0.000 2.312 44 L HA 0.541 4.822 4.340 -0.098 0.000 0.281 44 L C 0.198 177.210 176.870 0.236 0.000 1.070 44 L CA -0.127 54.828 54.840 0.191 0.000 0.805 44 L CB 1.084 43.267 42.059 0.208 0.000 1.174 44 L HN 0.672 nan 8.230 nan 0.000 0.434 45 E N 1.993 122.349 120.200 0.260 0.000 2.224 45 E HA 0.170 4.462 4.350 -0.098 0.000 0.265 45 E C -1.624 175.181 176.600 0.342 0.000 0.878 45 E CA -0.800 55.794 56.400 0.323 0.000 0.759 45 E CB 1.283 31.190 29.700 0.345 0.000 1.164 45 E HN 0.461 nan 8.360 nan 0.000 0.414 46 W N 6.423 127.857 121.300 0.223 0.000 2.266 46 W HA 0.256 4.869 4.660 -0.079 0.000 0.317 46 W C -0.221 176.406 176.519 0.180 0.000 1.310 46 W CA -0.074 57.381 57.345 0.183 0.000 1.207 46 W CB 0.497 30.085 29.460 0.213 0.000 1.199 46 W HN 0.670 nan 8.180 nan 0.000 0.544 47 I N 4.261 124.467 120.570 -0.606 0.000 2.685 47 I HA 0.402 4.513 4.170 -0.098 0.000 0.251 47 I C 1.389 176.965 176.117 -0.902 0.000 1.102 47 I CA 0.738 61.639 61.300 -0.665 0.000 1.442 47 I CB -0.305 37.358 38.000 -0.561 0.000 1.194 47 I HN 0.545 nan 8.210 nan 0.000 0.448 48 G N -0.168 107.875 108.800 -1.262 0.000 2.430 48 G HA2 0.366 4.268 3.960 -0.098 0.000 0.300 48 G HA3 0.366 4.268 3.960 -0.098 0.000 0.300 48 G C -2.364 172.302 174.900 -0.389 0.000 1.330 48 G CA -0.422 44.043 45.100 -1.058 0.000 0.813 48 G HN 0.077 nan 8.290 nan 0.000 0.487 49 D N -1.307 119.015 120.400 -0.130 0.000 2.857 49 D HA 0.692 5.273 4.640 -0.098 0.000 0.227 49 D C -1.100 175.189 176.300 -0.017 0.000 1.192 49 D CA -0.514 53.557 54.000 0.118 0.000 0.857 49 D CB 2.182 43.193 40.800 0.352 0.000 1.645 49 D HN 0.543 nan 8.370 nan 0.000 0.482 50 I N 2.629 123.219 120.570 0.033 0.000 2.619 50 I HA 0.400 4.511 4.170 -0.098 0.000 0.292 50 I C -1.582 174.531 176.117 -0.008 0.000 1.100 50 I CA -0.845 60.457 61.300 0.003 0.000 1.043 50 I CB 1.786 39.809 38.000 0.040 0.000 1.239 50 I HN 0.375 nan 8.210 nan 0.000 0.420 51 N N 8.876 127.559 118.700 -0.028 0.000 2.439 51 N HA 0.337 5.019 4.740 -0.098 0.000 0.249 51 N C -2.002 173.467 175.510 -0.069 0.000 1.003 51 N CA -2.174 50.839 53.050 -0.062 0.000 0.942 51 N CB 1.784 40.237 38.487 -0.057 0.000 1.115 51 N HN 0.399 nan 8.380 nan 0.000 0.505 52 P HA -0.086 nan 4.420 nan 0.000 0.223 52 P C 0.760 178.013 177.300 -0.079 0.000 1.151 52 P CA 0.831 63.827 63.100 -0.174 0.000 0.787 52 P CB 0.573 31.892 31.700 -0.636 0.000 0.788 53 N N 1.888 120.538 118.700 -0.084 0.000 2.135 53 N HA -0.142 4.539 4.740 -0.098 0.000 0.186 53 N C 1.208 176.713 175.510 -0.009 0.000 1.027 53 N CA 1.870 54.898 53.050 -0.037 0.000 0.849 53 N CB -0.564 37.892 38.487 -0.052 0.000 1.002 53 N HN 0.104 nan 8.380 nan 0.000 0.425 54 N N -1.913 116.778 118.700 -0.014 0.000 2.184 54 N HA 0.231 4.912 4.740 -0.098 0.000 0.206 54 N C 0.961 176.480 175.510 0.015 0.000 1.151 54 N CA 0.538 53.589 53.050 0.002 0.000 0.878 54 N CB 0.269 38.752 38.487 -0.006 0.000 1.014 54 N HN 0.213 nan 8.380 nan 0.000 0.512 55 G N -0.867 107.944 108.800 0.017 0.000 2.184 55 G HA2 -0.222 3.679 3.960 -0.098 0.000 0.264 55 G HA3 -0.222 3.679 3.960 -0.098 0.000 0.264 55 G C 0.455 175.371 174.900 0.026 0.000 0.975 55 G CA 0.057 45.177 45.100 0.035 0.000 0.642 55 G HN 0.773 nan 8.290 nan 0.000 0.536 56 G N 0.383 109.190 108.800 0.010 0.000 2.380 56 G HA2 0.578 4.479 3.960 -0.098 0.000 0.242 56 G HA3 0.578 4.479 3.960 -0.098 0.000 0.242 56 G C 0.433 175.329 174.900 -0.008 0.000 1.298 56 G CA 1.207 46.312 45.100 0.009 0.000 0.878 56 G HN 1.421 nan 8.290 nan 0.000 0.542 57 T N -0.839 113.709 114.554 -0.009 0.000 2.908 57 T HA 0.730 5.022 4.350 -0.098 0.000 0.290 57 T C -0.343 174.308 174.700 -0.081 0.000 1.034 57 T CA -0.844 61.193 62.100 -0.104 0.000 1.010 57 T CB 2.008 70.768 68.868 -0.179 0.000 1.068 57 T HN 0.378 nan 8.240 nan 0.000 0.481 58 I N 1.805 122.269 120.570 -0.178 0.000 2.548 58 I HA 0.393 4.505 4.170 -0.098 0.000 0.287 58 I C -1.440 174.587 176.117 -0.151 0.000 1.103 58 I CA -0.959 60.339 61.300 -0.003 0.000 1.049 58 I CB 1.807 39.894 38.000 0.145 0.000 1.232 58 I HN 0.672 nan 8.210 nan 0.000 0.429 59 Y N 3.641 123.988 120.300 0.079 0.000 2.487 59 Y HA 0.354 4.907 4.550 0.005 0.000 0.337 59 Y C 0.472 176.413 175.900 0.069 0.000 1.076 59 Y CA -0.744 57.337 58.100 -0.032 0.000 1.115 59 Y CB 1.228 39.688 38.460 0.000 0.000 1.235 59 Y HN 0.472 nan 8.280 nan 0.000 0.468 60 N N 2.155 120.940 118.700 0.142 0.000 2.442 60 N HA -0.016 4.665 4.740 -0.098 0.000 0.265 60 N C 0.683 176.366 175.510 0.288 0.000 1.138 60 N CA 0.118 53.379 53.050 0.351 0.000 0.956 60 N CB 1.015 39.755 38.487 0.422 0.000 1.067 60 N HN 0.639 nan 8.380 nan 0.000 0.474 61 Q N 3.304 123.234 119.800 0.217 0.000 2.173 61 Q HA -0.251 4.030 4.340 -0.098 0.000 0.208 61 Q C 1.334 177.340 176.000 0.011 0.000 0.989 61 Q CA 1.462 57.331 55.803 0.110 0.000 0.872 61 Q CB -0.236 28.555 28.738 0.087 0.000 0.909 61 Q HN 0.759 nan 8.270 nan 0.000 0.420 62 K N 0.011 120.379 120.400 -0.053 0.000 2.113 62 K HA -0.160 4.101 4.320 -0.098 0.000 0.208 62 K C 1.309 177.645 176.600 -0.440 0.000 1.047 62 K CA 1.359 57.472 56.287 -0.290 0.000 0.928 62 K CB -0.108 32.116 32.500 -0.460 0.000 0.716 62 K HN 0.111 nan 8.250 nan 0.000 0.446 63 F N 1.521 121.486 119.950 0.025 0.000 2.765 63 F HA 0.161 4.624 4.527 -0.106 0.000 0.302 63 F C 0.463 176.197 175.800 -0.110 0.000 1.111 63 F CA -0.147 57.846 58.000 -0.012 0.000 1.359 63 F CB 0.159 39.171 39.000 0.021 0.000 1.097 63 F HN -0.275 nan 8.300 nan 0.000 0.577 64 K N 0.828 121.195 120.400 -0.055 0.000 2.524 64 K HA 0.147 4.408 4.320 -0.098 0.000 0.279 64 K C 1.327 177.824 176.600 -0.172 0.000 0.993 64 K CA 1.064 57.215 56.287 -0.226 0.000 1.030 64 K CB 0.078 32.479 32.500 -0.164 0.000 0.891 64 K HN 0.425 nan 8.250 nan 0.000 0.488 65 G N 3.104 111.768 108.800 -0.227 0.000 2.990 65 G HA2 -0.439 3.462 3.960 -0.098 0.000 0.225 65 G HA3 -0.439 3.462 3.960 -0.098 0.000 0.225 65 G C 1.264 176.107 174.900 -0.095 0.000 1.304 65 G CA 0.799 45.816 45.100 -0.139 0.000 0.816 65 G HN 0.564 nan 8.290 nan 0.000 0.528 66 K N 1.977 122.349 120.400 -0.047 0.000 2.057 66 K HA 0.422 4.683 4.320 -0.098 0.000 0.207 66 K C 1.241 177.830 176.600 -0.019 0.000 1.049 66 K CA 2.261 58.552 56.287 0.007 0.000 0.931 66 K CB -0.508 32.056 32.500 0.106 0.000 0.714 66 K HN 1.453 nan 8.250 nan 0.000 0.440 67 A N -0.461 122.346 122.820 -0.022 0.000 2.365 67 A HA 0.635 4.896 4.320 -0.098 0.000 0.318 67 A C -1.103 176.439 177.584 -0.070 0.000 1.091 67 A CA -0.628 51.366 52.037 -0.071 0.000 0.763 67 A CB 1.666 20.632 19.000 -0.057 0.000 1.248 67 A HN 0.173 nan 8.150 nan 0.000 0.442 68 T N 2.757 117.267 114.554 -0.072 0.000 2.881 68 T HA 0.508 4.800 4.350 -0.098 0.000 0.291 68 T C -0.627 174.067 174.700 -0.010 0.000 0.990 68 T CA -0.201 61.907 62.100 0.013 0.000 0.976 68 T CB 0.611 69.456 68.868 -0.038 0.000 0.970 68 T HN 0.477 nan 8.240 nan 0.000 0.438 69 L N 4.006 125.290 121.223 0.102 0.000 2.295 69 L HA 0.745 5.026 4.340 -0.098 0.000 0.285 69 L C 0.723 177.622 176.870 0.049 0.000 1.035 69 L CA -0.653 54.157 54.840 -0.049 0.000 0.806 69 L CB 1.380 43.363 42.059 -0.127 0.000 1.214 69 L HN 0.784 nan 8.230 nan 0.000 0.426 70 T N -0.087 114.520 114.554 0.088 0.000 2.812 70 T HA 0.801 5.092 4.350 -0.098 0.000 0.294 70 T C -0.546 174.288 174.700 0.224 0.000 1.159 70 T CA -0.755 61.436 62.100 0.153 0.000 1.008 70 T CB 2.087 71.052 68.868 0.160 0.000 1.289 70 T HN 0.461 nan 8.240 nan 0.000 0.514 71 V N -2.021 118.031 119.914 0.231 0.000 3.159 71 V HA 0.888 4.950 4.120 -0.098 0.000 0.308 71 V C -1.875 174.372 176.094 0.255 0.000 1.190 71 V CA -0.967 61.487 62.300 0.257 0.000 1.037 71 V CB 2.044 34.049 31.823 0.303 0.000 1.060 71 V HN 1.082 nan 8.190 nan 0.000 0.437 72 D N 0.919 121.446 120.400 0.213 0.000 2.400 72 D HA 0.352 4.933 4.640 -0.098 0.000 0.272 72 D C 1.044 177.399 176.300 0.092 0.000 1.220 72 D CA -0.077 54.025 54.000 0.170 0.000 0.897 72 D CB 1.381 42.322 40.800 0.235 0.000 1.134 72 D HN 0.787 nan 8.370 nan 0.000 0.507 73 K N 0.304 120.827 120.400 0.205 0.000 2.074 73 K HA -0.228 4.034 4.320 -0.098 0.000 0.209 73 K C 1.681 178.325 176.600 0.074 0.000 1.048 73 K CA 1.755 58.194 56.287 0.254 0.000 0.926 73 K CB -0.415 32.237 32.500 0.253 0.000 0.713 73 K HN 0.236 nan 8.250 nan 0.000 0.444 74 S N 0.827 116.556 115.700 0.047 0.000 2.465 74 S HA -0.128 4.284 4.470 -0.098 0.000 0.241 74 S C 1.712 176.287 174.600 -0.042 0.000 1.000 74 S CA 1.174 59.381 58.200 0.011 0.000 0.964 74 S CB -0.435 62.777 63.200 0.020 0.000 0.763 74 S HN 0.524 nan 8.310 nan 0.000 0.512 75 S N -0.851 114.794 115.700 -0.093 0.000 2.749 75 S HA 0.420 4.831 4.470 -0.098 0.000 0.246 75 S C 0.323 174.721 174.600 -0.338 0.000 1.023 75 S CA 0.123 58.235 58.200 -0.148 0.000 1.012 75 S CB -0.236 62.922 63.200 -0.069 0.000 0.942 75 S HN 0.368 nan 8.310 nan 0.000 0.531 76 S N 0.951 116.319 115.700 -0.554 0.000 3.477 76 S HA -0.070 4.342 4.470 -0.098 0.000 0.371 76 S C 0.214 173.995 174.600 -1.364 0.000 0.965 76 S CA 0.667 58.116 58.200 -1.252 0.000 1.239 76 S CB -1.848 60.942 63.200 -0.684 0.000 0.918 76 S HN 1.423 nan 8.310 nan 0.000 0.498 77 A N 0.140 122.279 122.820 -1.135 0.000 2.435 77 A HA 0.915 5.177 4.320 -0.098 0.000 0.304 77 A C -0.185 177.103 177.584 -0.494 0.000 1.064 77 A CA 0.017 51.627 52.037 -0.712 0.000 0.727 77 A CB 1.770 20.443 19.000 -0.546 0.000 1.284 77 A HN 1.209 nan 8.150 nan 0.000 0.415 78 A N 0.797 123.437 122.820 -0.301 0.000 2.355 78 A HA 0.872 5.134 4.320 -0.098 0.000 0.324 78 A C -1.472 176.011 177.584 -0.169 0.000 1.117 78 A CA -0.372 51.667 52.037 0.004 0.000 0.785 78 A CB 0.746 19.957 19.000 0.353 0.000 1.254 78 A HN 0.863 nan 8.150 nan 0.000 0.453 79 Y N -0.296 120.193 120.300 0.315 0.000 2.524 79 Y HA 0.678 5.167 4.550 -0.102 0.000 0.347 79 Y C -0.145 175.555 175.900 -0.333 0.000 1.005 79 Y CA -0.779 57.366 58.100 0.075 0.000 1.025 79 Y CB 2.433 40.895 38.460 0.003 0.000 1.275 79 Y HN 0.731 nan 8.280 nan 0.000 0.460 80 M N 2.568 121.837 119.600 -0.552 0.000 2.204 80 M HA 0.418 4.840 4.480 -0.098 0.000 0.293 80 M C -1.616 174.413 176.300 -0.453 0.000 0.994 80 M CA -0.350 54.446 55.300 -0.840 0.000 0.925 80 M CB 1.656 33.249 32.600 -1.678 0.000 1.577 80 M HN 0.816 nan 8.290 nan 0.000 0.439 81 E N 4.062 124.082 120.200 -0.300 0.000 2.151 81 E HA 0.547 4.839 4.350 -0.098 0.000 0.275 81 E C -1.726 174.740 176.600 -0.223 0.000 0.936 81 E CA -0.698 55.571 56.400 -0.218 0.000 0.777 81 E CB 1.670 31.284 29.700 -0.144 0.000 1.108 81 E HN 0.615 nan 8.360 nan 0.000 0.401 82 V N 5.333 125.110 119.914 -0.228 0.000 2.417 82 V HA 0.482 4.543 4.120 -0.098 0.000 0.291 82 V C 0.158 176.178 176.094 -0.123 0.000 1.024 82 V CA -0.675 61.504 62.300 -0.201 0.000 0.861 82 V CB 1.444 33.087 31.823 -0.299 0.000 0.985 82 V HN 0.681 nan 8.190 nan 0.000 0.436 83 R N 2.117 122.567 120.500 -0.082 0.000 2.873 83 R HA 0.579 4.860 4.340 -0.098 0.000 0.264 83 R C 0.276 176.557 176.300 -0.032 0.000 1.026 83 R CA -0.707 55.359 56.100 -0.057 0.000 1.002 83 R CB 1.628 31.894 30.300 -0.057 0.000 1.174 83 R HN 0.741 nan 8.270 nan 0.000 0.488 84 S N 0.668 116.353 115.700 -0.025 0.000 3.559 84 S HA -0.149 4.263 4.470 -0.098 0.000 0.369 84 S C 0.176 174.776 174.600 0.001 0.000 0.987 84 S CA 0.133 58.325 58.200 -0.013 0.000 1.187 84 S CB -1.521 61.671 63.200 -0.014 0.000 0.914 84 S HN 0.390 nan 8.310 nan 0.000 0.480 85 L N 1.464 122.688 121.223 0.003 0.000 2.525 85 L HA 0.231 4.512 4.340 -0.098 0.000 0.278 85 L C 1.231 178.120 176.870 0.031 0.000 1.218 85 L CA 0.797 55.651 54.840 0.022 0.000 0.878 85 L CB 0.240 42.312 42.059 0.022 0.000 1.127 85 L HN 0.572 nan 8.230 nan 0.000 0.492 86 T N -2.007 112.576 114.554 0.049 0.000 2.831 86 T HA 0.276 4.567 4.350 -0.098 0.000 0.287 86 T C 0.862 175.600 174.700 0.064 0.000 1.070 86 T CA -0.412 61.715 62.100 0.045 0.000 1.010 86 T CB 1.450 70.341 68.868 0.038 0.000 1.264 86 T HN 0.358 nan 8.240 nan 0.000 0.532 87 S N 0.422 116.154 115.700 0.052 0.000 2.400 87 S HA -0.088 4.324 4.470 -0.098 0.000 0.232 87 S C 1.729 176.378 174.600 0.081 0.000 1.025 87 S CA 1.114 59.350 58.200 0.060 0.000 0.993 87 S CB -0.456 62.766 63.200 0.036 0.000 0.808 87 S HN 0.706 nan 8.310 nan 0.000 0.478 88 E N 1.277 121.526 120.200 0.080 0.000 2.418 88 E HA -0.044 4.248 4.350 -0.098 0.000 0.197 88 E C 0.813 177.500 176.600 0.145 0.000 1.026 88 E CA 0.523 56.982 56.400 0.098 0.000 0.862 88 E CB -0.283 29.467 29.700 0.084 0.000 0.799 88 E HN 0.505 nan 8.360 nan 0.000 0.518 89 D N 0.317 120.814 120.400 0.161 0.000 2.349 89 D HA -0.019 4.562 4.640 -0.098 0.000 0.215 89 D C 0.070 176.537 176.300 0.277 0.000 1.016 89 D CA 0.318 54.465 54.000 0.245 0.000 0.870 89 D CB 0.072 40.990 40.800 0.196 0.000 0.917 89 D HN -0.043 nan 8.370 nan 0.000 0.524 90 T N 1.543 116.210 114.554 0.188 0.000 2.817 90 T HA 0.457 4.749 4.350 -0.098 0.000 0.295 90 T C 0.257 175.027 174.700 0.116 0.000 0.958 90 T CA 0.052 62.258 62.100 0.176 0.000 1.157 90 T CB 0.800 69.758 68.868 0.151 0.000 0.898 90 T HN 0.170 nan 8.240 nan 0.000 0.536 91 A N 3.237 126.094 122.820 0.061 0.000 2.456 91 A HA 0.595 4.857 4.320 -0.098 0.000 0.294 91 A C -1.319 176.111 177.584 -0.256 0.000 1.057 91 A CA -0.792 51.157 52.037 -0.146 0.000 0.623 91 A CB 0.636 19.434 19.000 -0.337 0.000 1.338 91 A HN 0.542 nan 8.150 nan 0.000 0.464 92 V N 0.739 120.446 119.914 -0.346 0.000 2.439 92 V HA 0.510 4.572 4.120 -0.098 0.000 0.282 92 V C -1.260 174.510 176.094 -0.541 0.000 1.039 92 V CA -0.030 62.058 62.300 -0.353 0.000 0.913 92 V CB 0.795 32.392 31.823 -0.377 0.000 0.983 92 V HN 0.642 nan 8.190 nan 0.000 0.460 93 Y N 4.203 124.409 120.300 -0.156 0.000 2.328 93 Y HA 0.593 5.081 4.550 -0.103 0.000 0.336 93 Y C -0.388 175.505 175.900 -0.013 0.000 0.960 93 Y CA -0.599 57.501 58.100 -0.000 0.000 1.134 93 Y CB 1.259 39.779 38.460 0.101 0.000 1.166 93 Y HN 0.523 nan 8.280 nan 0.000 0.464 94 Y N 1.924 122.402 120.300 0.296 0.000 2.420 94 Y HA 0.554 5.043 4.550 -0.101 0.000 0.334 94 Y C 0.407 176.233 175.900 -0.125 0.000 1.094 94 Y CA -1.322 56.879 58.100 0.168 0.000 1.126 94 Y CB 1.191 39.840 38.460 0.315 0.000 1.217 94 Y HN 0.684 nan 8.280 nan 0.000 0.462 95 c N 0.527 118.944 118.600 -0.305 0.000 2.399 95 c HA 1.021 5.533 4.570 -0.098 0.000 0.348 95 c C -0.164 173.577 174.090 -0.581 0.000 1.183 95 c CA -0.944 54.780 56.329 -1.007 0.000 2.023 95 c CB 0.449 42.122 42.510 -1.395 0.000 2.361 95 c HN 1.020 nan 8.230 nan 0.000 0.521 96 A N 2.044 124.430 122.820 -0.724 0.000 2.517 96 A HA 0.776 5.037 4.320 -0.098 0.000 0.297 96 A C -0.791 176.561 177.584 -0.386 0.000 1.050 96 A CA -0.509 51.089 52.037 -0.732 0.000 0.694 96 A CB 1.125 19.148 19.000 -1.629 0.000 1.277 96 A HN 1.015 nan 8.150 nan 0.000 0.400 97 R N 1.688 122.101 120.500 -0.145 0.000 2.428 97 R HA 0.440 4.721 4.340 -0.098 0.000 0.294 97 R C -0.399 175.967 176.300 0.110 0.000 1.000 97 R CA -0.421 55.664 56.100 -0.025 0.000 0.960 97 R CB 0.884 31.101 30.300 -0.138 0.000 1.076 97 R HN 0.798 nan 8.270 nan 0.000 0.475 98 K N 3.440 123.885 120.400 0.075 0.000 2.127 98 K HA 0.358 4.620 4.320 -0.098 0.000 0.240 98 K C -2.247 174.319 176.600 -0.057 0.000 1.024 98 K CA -1.679 54.568 56.287 -0.067 0.000 0.918 98 K CB 0.647 33.080 32.500 -0.113 0.000 1.108 98 K HN 0.420 nan 8.250 nan 0.000 0.485 99 P HA 0.005 nan 4.420 nan 0.000 0.277 99 P C 0.063 177.381 177.300 0.030 0.000 1.271 99 P CA -0.210 62.837 63.100 -0.090 0.000 0.795 99 P CB 0.252 31.691 31.700 -0.435 0.000 1.101 100 Y N 0.390 120.651 120.300 -0.064 0.000 2.114 100 Y HA -0.170 4.323 4.550 -0.096 0.000 0.282 100 Y C 0.437 176.061 175.900 -0.461 0.000 1.165 100 Y CA 1.596 59.387 58.100 -0.514 0.000 1.148 100 Y CB -0.810 37.339 38.460 -0.518 0.000 0.972 100 Y HN 0.227 nan 8.280 nan 0.000 0.504 101 Y N 0.984 121.211 120.300 -0.122 0.000 2.627 101 Y HA 0.274 4.765 4.550 -0.099 0.000 0.347 101 Y C 1.525 177.331 175.900 -0.157 0.000 1.099 101 Y CA -0.281 57.739 58.100 -0.133 0.000 1.408 101 Y CB 0.498 39.073 38.460 0.191 0.000 1.247 101 Y HN 0.175 nan 8.280 nan 0.000 0.506 102 G N 2.296 110.979 108.800 -0.195 0.000 2.479 102 G HA2 -0.351 3.550 3.960 -0.098 0.000 0.220 102 G HA3 -0.351 3.550 3.960 -0.098 0.000 0.220 102 G C 1.791 176.533 174.900 -0.263 0.000 1.115 102 G CA 0.840 45.807 45.100 -0.222 0.000 0.757 102 G HN 0.614 nan 8.290 nan 0.000 0.560 103 N N 0.679 119.195 118.700 -0.306 0.000 2.091 103 N HA -0.154 4.527 4.740 -0.098 0.000 0.193 103 N C 0.107 175.258 175.510 -0.597 0.000 1.021 103 N CA 0.692 53.448 53.050 -0.490 0.000 0.862 103 N CB -0.298 37.782 38.487 -0.680 0.000 1.018 103 N HN 0.246 nan 8.380 nan 0.000 0.429 104 F N 1.162 120.949 119.950 -0.272 0.000 2.567 104 F HA 0.337 4.806 4.527 -0.096 0.000 0.352 104 F C 0.889 176.252 175.800 -0.727 0.000 1.229 104 F CA -0.627 57.142 58.000 -0.385 0.000 1.228 104 F CB 0.084 38.889 39.000 -0.325 0.000 1.568 104 F HN -0.021 nan 8.300 nan 0.000 0.634 105 A N 4.860 127.427 122.820 -0.422 0.000 3.046 105 A HA 0.129 4.390 4.320 -0.098 0.000 0.259 105 A C -0.071 177.075 177.584 -0.730 0.000 1.843 105 A CA -0.489 51.211 52.037 -0.562 0.000 1.451 105 A CB -0.940 17.807 19.000 -0.421 0.000 1.025 105 A HN 0.751 nan 8.150 nan 0.000 0.625 106 W N -1.094 119.842 121.300 -0.608 0.000 2.655 106 W HA 0.734 5.336 4.660 -0.097 0.000 0.358 106 W C -1.711 174.320 176.519 -0.814 0.000 1.100 106 W CA -1.720 55.228 57.345 -0.661 0.000 1.195 106 W CB 0.592 29.911 29.460 -0.235 0.000 1.403 106 W HN 0.160 nan 8.180 nan 0.000 0.589 107 F N 1.273 121.430 119.950 0.344 0.000 2.434 107 F HA 0.472 4.939 4.527 -0.100 0.000 0.355 107 F C 0.925 176.867 175.800 0.236 0.000 1.115 107 F CA -0.933 57.107 58.000 0.068 0.000 1.010 107 F CB 1.353 40.048 39.000 -0.509 0.000 1.234 107 F HN 0.577 nan 8.300 nan 0.000 0.439 108 A N 2.389 125.404 122.820 0.326 0.000 2.081 108 A HA 0.173 4.435 4.320 -0.098 0.000 0.214 108 A C -0.299 177.140 177.584 -0.243 0.000 1.158 108 A CA 0.739 52.781 52.037 0.009 0.000 0.724 108 A CB -0.190 18.717 19.000 -0.155 0.000 0.826 108 A HN 0.579 nan 8.150 nan 0.000 0.463 109 Y N -1.775 118.632 120.300 0.178 0.000 2.350 109 Y HA 0.518 5.008 4.550 -0.099 0.000 0.338 109 Y C -0.903 175.000 175.900 0.005 0.000 0.961 109 Y CA -1.093 57.081 58.100 0.123 0.000 1.100 109 Y CB 1.019 39.475 38.460 -0.006 0.000 1.179 109 Y HN 0.274 nan 8.280 nan 0.000 0.454 110 W N 0.926 122.299 121.300 0.120 0.000 2.864 110 W HA 0.719 5.320 4.660 -0.098 0.000 0.343 110 W C 0.292 176.846 176.519 0.059 0.000 1.109 110 W CA -1.304 56.054 57.345 0.023 0.000 1.192 110 W CB 1.588 30.997 29.460 -0.084 0.000 1.426 110 W HN 0.698 nan 8.180 nan 0.000 0.529 111 G N 0.318 109.296 108.800 0.296 0.000 2.562 111 G HA2 0.277 4.179 3.960 -0.098 0.000 0.275 111 G HA3 0.277 4.179 3.960 -0.098 0.000 0.275 111 G C 0.572 175.672 174.900 0.333 0.000 1.196 111 G CA -0.486 44.747 45.100 0.222 0.000 0.908 111 G HN 0.662 nan 8.290 nan 0.000 0.524 112 Q N -0.416 119.518 119.800 0.223 0.000 2.364 112 Q HA 0.271 4.552 4.340 -0.098 0.000 0.207 112 Q C 1.003 177.129 176.000 0.211 0.000 0.970 112 Q CA 0.655 56.585 55.803 0.211 0.000 0.888 112 Q CB -0.189 28.618 28.738 0.114 0.000 0.951 112 Q HN 1.521 nan 8.270 nan 0.000 0.469 113 G N -0.126 108.758 108.800 0.140 0.000 2.719 113 G HA2 -0.149 3.752 3.960 -0.098 0.000 0.686 113 G HA3 -0.149 3.752 3.960 -0.098 0.000 0.686 113 G C -0.749 174.086 174.900 -0.107 0.000 1.201 113 G CA -0.284 44.679 45.100 -0.227 0.000 0.768 113 G HN 0.160 nan 8.290 nan 0.000 0.629 114 T N 2.266 116.785 114.554 -0.059 0.000 2.791 114 T HA 0.502 4.793 4.350 -0.098 0.000 0.288 114 T C 0.206 174.937 174.700 0.052 0.000 0.999 114 T CA -0.412 61.713 62.100 0.042 0.000 0.952 114 T CB 1.483 70.431 68.868 0.133 0.000 0.938 114 T HN 1.074 nan 8.240 nan 0.000 0.444 115 L N 5.831 127.069 121.223 0.024 0.000 2.313 115 L HA 0.516 4.797 4.340 -0.098 0.000 0.282 115 L C -0.757 176.179 176.870 0.110 0.000 1.092 115 L CA 0.047 54.911 54.840 0.040 0.000 0.831 115 L CB 0.391 42.456 42.059 0.010 0.000 1.159 115 L HN 0.405 nan 8.230 nan 0.000 0.442 116 V N 4.683 124.710 119.914 0.187 0.000 2.357 116 V HA 0.433 4.494 4.120 -0.098 0.000 0.284 116 V C 0.069 176.272 176.094 0.181 0.000 1.018 116 V CA -0.470 61.945 62.300 0.192 0.000 0.841 116 V CB 1.392 33.365 31.823 0.250 0.000 0.991 116 V HN 0.856 nan 8.190 nan 0.000 0.437 117 T N 4.605 119.252 114.554 0.154 0.000 2.756 117 T HA 0.446 4.738 4.350 -0.098 0.000 0.290 117 T C -0.145 174.666 174.700 0.184 0.000 0.985 117 T CA -0.355 61.854 62.100 0.181 0.000 0.955 117 T CB 1.432 70.420 68.868 0.201 0.000 0.930 117 T HN 0.315 nan 8.240 nan 0.000 0.451 118 V N 3.746 123.759 119.914 0.165 0.000 2.348 118 V HA 0.653 4.715 4.120 -0.098 0.000 0.270 118 V C 0.283 176.450 176.094 0.123 0.000 1.037 118 V CA -0.244 62.133 62.300 0.129 0.000 0.872 118 V CB 0.804 32.686 31.823 0.099 0.000 1.002 118 V HN 0.938 nan 8.190 nan 0.000 0.464 119 S N 3.657 119.429 115.700 0.121 0.000 2.550 119 S HA 0.731 5.142 4.470 -0.098 0.000 0.270 119 S C 0.319 174.893 174.600 -0.042 0.000 1.145 119 S CA 0.215 58.434 58.200 0.032 0.000 0.852 119 S CB 2.151 65.388 63.200 0.061 0.000 1.119 119 S HN 0.863 nan 8.310 nan 0.000 0.465 120 A N 1.715 124.455 122.820 -0.134 0.000 2.348 120 A HA 0.745 5.007 4.320 -0.098 0.000 0.224 120 A C 0.982 178.430 177.584 -0.227 0.000 1.227 120 A CA 0.470 52.431 52.037 -0.126 0.000 0.885 120 A CB -0.594 18.350 19.000 -0.092 0.000 0.933 120 A HN 1.311 nan 8.150 nan 0.000 0.506 121 A N 0.255 122.788 122.820 -0.478 0.000 2.406 121 A HA 0.500 4.761 4.320 -0.098 0.000 0.243 121 A C 0.284 177.601 177.584 -0.446 0.000 1.082 121 A CA 0.008 51.660 52.037 -0.642 0.000 0.786 121 A CB 0.194 18.452 19.000 -1.237 0.000 1.029 121 A HN 0.259 nan 8.150 nan 0.000 0.495 122 K N 0.060 120.349 120.400 -0.184 0.000 2.123 122 K HA 0.485 4.747 4.320 -0.098 0.000 0.248 122 K C -0.172 176.577 176.600 0.248 0.000 0.969 122 K CA -0.243 56.074 56.287 0.049 0.000 0.882 122 K CB 0.949 33.472 32.500 0.037 0.000 1.080 122 K HN 0.605 nan 8.250 nan 0.000 0.441 123 T N 2.642 117.391 114.554 0.324 0.000 2.866 123 T HA 0.129 4.420 4.350 -0.098 0.000 0.293 123 T C -0.618 174.257 174.700 0.292 0.000 1.005 123 T CA 0.575 62.894 62.100 0.365 0.000 1.162 123 T CB -0.195 68.807 68.868 0.223 0.000 0.968 123 T HN 0.534 nan 8.240 nan 0.000 0.530 124 T N 6.515 121.281 114.554 0.352 0.000 2.991 124 T HA 0.430 4.722 4.350 -0.098 0.000 0.303 124 T C -2.679 172.131 174.700 0.184 0.000 1.015 124 T CA -1.186 61.051 62.100 0.228 0.000 1.007 124 T CB 2.153 71.132 68.868 0.185 0.000 1.034 124 T HN 0.294 nan 8.240 nan 0.000 0.446 125 P HA 0.317 nan 4.420 nan 0.000 0.274 125 P C -2.731 174.537 177.300 -0.054 0.000 1.231 125 P CA -1.620 61.495 63.100 0.025 0.000 0.790 125 P CB -0.025 31.720 31.700 0.074 0.000 0.951 126 P HA 0.144 nan 4.420 nan 0.000 0.277 126 P C -0.473 176.751 177.300 -0.128 0.000 1.240 126 P CA -0.167 62.876 63.100 -0.095 0.000 0.798 126 P CB 0.648 32.201 31.700 -0.246 0.000 0.979 127 S N 0.459 116.062 115.700 -0.162 0.000 2.508 127 S HA 0.372 4.783 4.470 -0.098 0.000 0.284 127 S C -0.096 174.156 174.600 -0.579 0.000 1.192 127 S CA -0.582 57.398 58.200 -0.367 0.000 1.070 127 S CB 0.727 63.707 63.200 -0.366 0.000 1.004 127 S HN 0.201 nan 8.310 nan 0.000 0.493 128 V N 4.654 124.218 119.914 -0.583 0.000 2.357 128 V HA 0.401 4.463 4.120 -0.098 0.000 0.284 128 V C -1.418 174.419 176.094 -0.428 0.000 1.018 128 V CA -0.630 61.412 62.300 -0.430 0.000 0.841 128 V CB 0.298 31.979 31.823 -0.238 0.000 0.991 128 V HN 0.773 nan 8.190 nan 0.000 0.437 129 Y N 6.285 126.595 120.300 0.015 0.000 2.352 129 Y HA 0.561 5.052 4.550 -0.098 0.000 0.339 129 Y C -2.097 173.830 175.900 0.044 0.000 0.992 129 Y CA -3.358 54.760 58.100 0.030 0.000 1.100 129 Y CB 1.689 40.171 38.460 0.037 0.000 1.192 129 Y HN 0.411 nan 8.280 nan 0.000 0.458 130 P HA 0.228 nan 4.420 nan 0.000 0.275 130 P C -1.002 176.398 177.300 0.167 0.000 1.227 130 P CA -0.120 63.085 63.100 0.174 0.000 0.781 130 P CB 1.455 33.252 31.700 0.162 0.000 0.906 131 L N 2.482 123.798 121.223 0.155 0.000 2.324 131 L HA 0.609 4.891 4.340 -0.098 0.000 0.274 131 L C 0.348 177.254 176.870 0.060 0.000 1.012 131 L CA -0.692 54.212 54.840 0.107 0.000 0.859 131 L CB 1.421 43.542 42.059 0.104 0.000 1.224 131 L HN 0.378 nan 8.230 nan 0.000 0.429 132 A N 4.150 127.016 122.820 0.077 0.000 2.337 132 A HA 0.871 5.132 4.320 -0.098 0.000 0.329 132 A C -2.385 175.249 177.584 0.083 0.000 1.146 132 A CA -1.530 50.557 52.037 0.083 0.000 0.800 132 A CB 0.492 19.634 19.000 0.235 0.000 1.220 132 A HN 0.488 nan 8.150 nan 0.000 0.472 133 P HA 0.368 nan 4.420 nan 0.000 0.261 133 P C 0.399 177.759 177.300 0.102 0.000 1.165 133 P CA 1.130 64.278 63.100 0.081 0.000 0.759 133 P CB 0.476 32.254 31.700 0.130 0.000 0.772 142 M N 1.819 121.430 119.600 0.018 0.000 2.383 142 M HA 0.607 5.028 4.480 -0.098 0.000 0.325 142 M C -0.751 175.552 176.300 0.004 0.000 1.092 142 M CA -0.607 54.697 55.300 0.007 0.000 0.961 142 M CB 2.141 34.737 32.600 -0.007 0.000 1.672 142 M HN 0.136 nan 8.290 nan 0.000 0.438 143 V N 3.031 122.940 119.914 -0.008 0.000 2.555 143 V HA 0.597 4.658 4.120 -0.098 0.000 0.302 143 V C -0.648 175.366 176.094 -0.134 0.000 1.038 143 V CA -0.101 62.180 62.300 -0.032 0.000 0.887 143 V CB 2.272 34.123 31.823 0.046 0.000 0.991 143 V HN 0.870 nan 8.190 nan 0.000 0.434 144 T N 8.261 122.731 114.554 -0.140 0.000 2.795 144 T HA 0.645 4.937 4.350 -0.098 0.000 0.282 144 T C -0.352 174.192 174.700 -0.259 0.000 0.980 144 T CA -0.144 61.847 62.100 -0.183 0.000 1.012 144 T CB 0.879 69.691 68.868 -0.094 0.000 0.936 144 T HN 0.556 nan 8.240 nan 0.000 0.457 145 L N 1.608 122.616 121.223 -0.359 0.000 2.256 145 L HA 0.972 5.254 4.340 -0.098 0.000 0.261 145 L C 0.621 177.372 176.870 -0.198 0.000 1.022 145 L CA -1.036 53.586 54.840 -0.364 0.000 0.828 145 L CB 2.118 43.828 42.059 -0.582 0.000 1.374 145 L HN 0.797 nan 8.230 nan 0.000 0.436 146 G N -1.070 107.748 108.800 0.029 0.000 2.645 146 G HA2 0.531 4.432 3.960 -0.098 0.000 0.292 146 G HA3 0.531 4.432 3.960 -0.098 0.000 0.292 146 G C -2.324 172.828 174.900 0.421 0.000 1.415 146 G CA -0.402 44.852 45.100 0.257 0.000 0.785 146 G HN 0.674 nan 8.290 nan 0.000 0.483 147 c N 0.200 119.027 118.600 0.379 0.000 2.642 147 c HA 0.714 5.225 4.570 -0.098 0.000 0.344 147 c C -1.256 172.936 174.090 0.170 0.000 1.110 147 c CA -0.715 55.741 56.329 0.212 0.000 1.298 147 c CB 0.284 42.817 42.510 0.038 0.000 1.827 147 c HN 0.917 nan 8.230 nan 0.000 0.467 148 L N 6.812 128.130 121.223 0.157 0.000 2.282 148 L HA 0.797 5.078 4.340 -0.098 0.000 0.288 148 L C -0.722 176.205 176.870 0.095 0.000 1.033 148 L CA 0.053 54.993 54.840 0.167 0.000 0.807 148 L CB 1.684 43.887 42.059 0.239 0.000 1.209 148 L HN 0.541 nan 8.230 nan 0.000 0.423 149 V N 6.118 126.087 119.914 0.091 0.000 2.304 149 V HA 0.476 4.537 4.120 -0.098 0.000 0.278 149 V C -0.159 176.040 176.094 0.176 0.000 1.018 149 V CA -0.652 61.667 62.300 0.033 0.000 0.814 149 V CB 0.760 32.569 31.823 -0.022 0.000 1.021 149 V HN 0.857 nan 8.190 nan 0.000 0.440 150 K N 2.402 122.880 120.400 0.131 0.000 2.400 150 K HA 0.818 5.079 4.320 -0.098 0.000 0.246 150 K C 0.458 177.164 176.600 0.177 0.000 0.995 150 K CA -0.247 56.160 56.287 0.199 0.000 0.840 150 K CB 2.185 34.796 32.500 0.186 0.000 1.293 150 K HN 0.913 nan 8.250 nan 0.000 0.445 151 G N 1.547 110.420 108.800 0.123 0.000 2.333 151 G HA2 -0.270 3.631 3.960 -0.098 0.000 0.296 151 G HA3 -0.270 3.631 3.960 -0.098 0.000 0.296 151 G C -0.733 174.242 174.900 0.125 0.000 1.059 151 G CA 0.950 46.095 45.100 0.076 0.000 1.050 151 G HN 0.756 nan 8.290 nan 0.000 0.508 152 Y N -2.135 118.195 120.300 0.050 0.000 2.598 152 Y HA 0.887 5.379 4.550 -0.097 0.000 0.340 152 Y C -0.497 175.552 175.900 0.249 0.000 1.038 152 Y CA -2.934 55.155 58.100 -0.019 0.000 1.100 152 Y CB 1.625 39.895 38.460 -0.318 0.000 1.281 152 Y HN 0.515 nan 8.280 nan 0.000 0.488 153 F N 3.168 123.267 119.950 0.248 0.000 2.654 153 F HA 0.613 5.081 4.527 -0.099 0.000 0.314 153 F C -3.074 172.983 175.800 0.429 0.000 1.116 153 F CA -1.916 56.282 58.000 0.331 0.000 1.017 153 F CB 2.292 41.414 39.000 0.203 0.000 1.285 153 F HN 0.462 nan 8.300 nan 0.000 0.448 154 P HA 0.292 nan 4.420 nan 0.000 0.321 154 P C -1.106 176.065 177.300 -0.214 0.000 1.304 154 P CA -0.262 62.203 63.100 -1.058 0.000 0.759 154 P CB 1.326 32.319 31.700 -1.178 0.000 1.385 155 E N 0.068 120.020 120.200 -0.414 0.000 2.371 155 E HA 0.270 4.561 4.350 -0.098 0.000 0.257 155 E C -1.722 174.806 176.600 -0.120 0.000 1.134 155 E CA -1.190 55.082 56.400 -0.213 0.000 0.919 155 E CB -0.090 29.363 29.700 -0.412 0.000 1.025 155 E HN 0.467 nan 8.360 nan 0.000 0.438 156 P HA 0.342 nan 4.420 nan 0.000 0.310 156 P C -1.198 176.099 177.300 -0.005 0.000 1.292 156 P CA -0.550 62.541 63.100 -0.016 0.000 0.861 156 P CB 1.286 32.958 31.700 -0.048 0.000 1.337 157 V N -4.565 115.289 119.914 -0.101 0.000 3.001 157 V HA 0.757 4.819 4.120 -0.098 0.000 0.314 157 V C -0.470 175.548 176.094 -0.127 0.000 1.099 157 V CA -0.564 61.624 62.300 -0.187 0.000 0.989 157 V CB 1.402 32.928 31.823 -0.496 0.000 1.040 157 V HN 0.501 nan 8.190 nan 0.000 0.434 158 T N 2.210 116.692 114.554 -0.120 0.000 2.792 158 T HA 0.691 4.982 4.350 -0.098 0.000 0.280 158 T C -0.600 174.028 174.700 -0.121 0.000 0.990 158 T CA -0.321 61.722 62.100 -0.096 0.000 0.960 158 T CB 1.463 70.283 68.868 -0.081 0.000 0.939 158 T HN 0.707 nan 8.240 nan 0.000 0.439 159 V N 4.153 124.003 119.914 -0.107 0.000 2.495 159 V HA 0.783 4.844 4.120 -0.098 0.000 0.298 159 V C 0.341 176.349 176.094 -0.144 0.000 1.031 159 V CA -0.741 61.464 62.300 -0.158 0.000 0.871 159 V CB 1.862 33.611 31.823 -0.124 0.000 0.988 159 V HN 1.108 nan 8.190 nan 0.000 0.432 160 T N 0.130 114.542 114.554 -0.236 0.000 2.865 160 T HA 0.738 5.029 4.350 -0.098 0.000 0.294 160 T C -1.535 172.966 174.700 -0.330 0.000 1.119 160 T CA -0.765 61.248 62.100 -0.146 0.000 1.007 160 T CB 1.931 70.756 68.868 -0.071 0.000 1.225 160 T HN 0.449 nan 8.240 nan 0.000 0.515 161 W N 0.643 121.928 121.300 -0.025 0.000 2.739 161 W HA 0.557 5.158 4.660 -0.098 0.000 0.331 161 W C -0.129 176.382 176.519 -0.013 0.000 1.049 161 W CA -0.368 56.964 57.345 -0.021 0.000 1.234 161 W CB 1.163 30.605 29.460 -0.030 0.000 1.404 161 W HN 0.840 nan 8.180 nan 0.000 0.477 162 N N 1.837 120.658 118.700 0.203 0.000 2.716 162 N HA -0.242 4.439 4.740 -0.098 0.000 0.250 162 N C 0.166 175.720 175.510 0.073 0.000 1.033 162 N CA 1.690 54.818 53.050 0.130 0.000 0.727 162 N CB -1.586 36.989 38.487 0.148 0.000 0.950 162 N HN 0.507 nan 8.380 nan 0.000 0.541 163 S N -2.757 112.962 115.700 0.032 0.000 3.587 163 S HA -0.133 4.278 4.470 -0.098 0.000 0.337 163 S C 1.322 175.934 174.600 0.020 0.000 1.119 163 S CA 1.734 59.939 58.200 0.008 0.000 0.976 163 S CB -1.572 61.633 63.200 0.008 0.000 0.922 163 S HN 1.656 nan 8.310 nan 0.000 0.503 164 G N -0.367 108.458 108.800 0.042 0.000 2.176 164 G HA2 -0.329 3.573 3.960 -0.098 0.000 0.253 164 G HA3 -0.329 3.573 3.960 -0.098 0.000 0.253 164 G C 0.851 175.780 174.900 0.048 0.000 0.979 164 G CA 0.867 45.993 45.100 0.044 0.000 0.641 164 G HN 1.657 nan 8.290 nan 0.000 0.530 165 S N -0.798 114.937 115.700 0.058 0.000 2.489 165 S HA 0.431 4.842 4.470 -0.098 0.000 0.228 165 S C 0.943 175.571 174.600 0.047 0.000 0.995 165 S CA 0.486 58.714 58.200 0.046 0.000 0.934 165 S CB 0.177 63.406 63.200 0.047 0.000 0.771 165 S HN 0.567 nan 8.310 nan 0.000 0.522 166 L N 1.135 122.403 121.223 0.075 0.000 2.322 166 L HA 0.595 4.876 4.340 -0.098 0.000 0.281 166 L C 0.758 177.653 176.870 0.041 0.000 1.014 166 L CA -0.316 54.551 54.840 0.046 0.000 0.815 166 L CB 1.972 44.062 42.059 0.052 0.000 1.247 166 L HN 0.256 nan 8.230 nan 0.000 0.421 167 S N -0.062 115.629 115.700 -0.015 0.000 3.102 167 S HA -0.080 4.331 4.470 -0.098 0.000 0.265 167 S C 1.631 176.177 174.600 -0.089 0.000 1.072 167 S CA 0.703 58.884 58.200 -0.032 0.000 0.946 167 S CB 0.147 63.337 63.200 -0.017 0.000 0.901 167 S HN 0.596 nan 8.310 nan 0.000 0.437 168 S N 0.973 116.623 115.700 -0.082 0.000 2.368 168 S HA -0.055 4.357 4.470 -0.098 0.000 0.226 168 S C 1.618 176.128 174.600 -0.151 0.000 1.044 168 S CA 2.162 60.304 58.200 -0.098 0.000 1.062 168 S CB -0.982 62.176 63.200 -0.069 0.000 0.931 168 S HN 0.752 nan 8.310 nan 0.000 0.440 169 G N 0.603 109.305 108.800 -0.164 0.000 3.314 169 G HA2 0.394 4.295 3.960 -0.098 0.000 0.238 169 G HA3 0.394 4.295 3.960 -0.098 0.000 0.238 169 G C -0.094 174.630 174.900 -0.293 0.000 1.184 169 G CA -0.166 44.812 45.100 -0.204 0.000 0.806 169 G HN 0.392 nan 8.290 nan 0.000 0.536 170 V N 0.267 119.989 119.914 -0.319 0.000 2.539 170 V HA 0.429 4.491 4.120 -0.098 0.000 0.292 170 V C -0.666 175.157 176.094 -0.451 0.000 1.045 170 V CA -0.766 61.347 62.300 -0.312 0.000 0.945 170 V CB 1.314 33.056 31.823 -0.135 0.000 0.993 170 V HN 0.374 nan 8.190 nan 0.000 0.464 171 H N 1.012 120.019 119.070 -0.106 0.000 2.823 171 H HA 0.511 5.009 4.556 -0.098 0.000 0.332 171 H C -0.493 174.661 175.328 -0.290 0.000 0.980 171 H CA -0.282 55.603 56.048 -0.271 0.000 1.286 171 H CB 1.639 31.194 29.762 -0.344 0.000 1.541 171 H HN 0.651 nan 8.280 nan 0.000 0.521 172 T N 4.599 119.027 114.554 -0.210 0.000 2.770 172 T HA 0.298 4.590 4.350 -0.098 0.000 0.283 172 T C -0.350 174.216 174.700 -0.224 0.000 0.988 172 T CA -0.617 61.446 62.100 -0.061 0.000 0.957 172 T CB 0.195 69.091 68.868 0.045 0.000 0.930 172 T HN 0.222 nan 8.240 nan 0.000 0.443 173 F N 3.273 123.301 119.950 0.129 0.000 2.371 173 F HA 0.421 4.889 4.527 -0.098 0.000 0.329 173 F C -1.716 174.147 175.800 0.105 0.000 1.107 173 F CA -2.480 55.584 58.000 0.108 0.000 1.137 173 F CB 0.040 39.097 39.000 0.095 0.000 1.214 173 F HN 0.319 nan 8.300 nan 0.000 0.536 174 P HA 0.126 nan 4.420 nan 0.000 0.266 174 P C -0.807 176.625 177.300 0.220 0.000 1.195 174 P CA -0.170 63.048 63.100 0.197 0.000 0.768 174 P CB 0.455 32.266 31.700 0.186 0.000 0.838 175 A N 2.842 125.787 122.820 0.207 0.000 2.406 175 A HA 0.472 4.733 4.320 -0.098 0.000 0.243 175 A C 0.105 177.826 177.584 0.228 0.000 1.082 175 A CA -0.047 52.136 52.037 0.242 0.000 0.786 175 A CB -0.054 19.098 19.000 0.254 0.000 1.029 175 A HN 0.470 nan 8.150 nan 0.000 0.495 176 V N -0.326 119.719 119.914 0.218 0.000 2.876 176 V HA 0.638 4.700 4.120 -0.098 0.000 0.312 176 V C -0.496 175.652 176.094 0.089 0.000 1.085 176 V CA -1.015 61.371 62.300 0.144 0.000 0.945 176 V CB 1.543 33.408 31.823 0.071 0.000 1.017 176 V HN 0.850 nan 8.190 nan 0.000 0.428 177 L N 2.929 124.136 121.223 -0.026 0.000 2.385 177 L HA 0.341 4.623 4.340 -0.098 0.000 0.285 177 L C 1.512 178.283 176.870 -0.166 0.000 1.125 177 L CA 0.790 55.474 54.840 -0.260 0.000 0.890 177 L CB 0.456 42.329 42.059 -0.309 0.000 1.251 177 L HN 1.027 nan 8.230 nan 0.000 0.445 178 Q N 1.992 121.705 119.800 -0.145 0.000 2.016 178 Q HA -0.099 4.183 4.340 -0.098 0.000 0.200 178 Q C 0.904 176.842 176.000 -0.102 0.000 0.978 178 Q CA 1.884 57.633 55.803 -0.089 0.000 0.833 178 Q CB 0.300 29.005 28.738 -0.055 0.000 0.895 178 Q HN 0.885 nan 8.270 nan 0.000 0.427 179 S N -0.242 115.376 115.700 -0.137 0.000 4.149 179 S HA 0.081 4.493 4.470 -0.098 0.000 0.195 179 S C 0.363 174.855 174.600 -0.181 0.000 1.092 179 S CA -0.002 58.123 58.200 -0.125 0.000 1.650 179 S CB -0.275 62.867 63.200 -0.096 0.000 1.076 179 S HN 0.442 nan 8.310 nan 0.000 0.805 180 D N 0.742 121.029 120.400 -0.188 0.000 2.363 180 D HA 0.325 4.907 4.640 -0.098 0.000 0.214 180 D C 0.274 176.395 176.300 -0.297 0.000 1.093 180 D CA -0.102 53.748 54.000 -0.250 0.000 0.837 180 D CB -0.239 40.417 40.800 -0.239 0.000 0.948 180 D HN 0.379 nan 8.370 nan 0.000 0.507 181 L N 0.091 121.165 121.223 -0.249 0.000 2.330 181 L HA 0.440 4.721 4.340 -0.098 0.000 0.271 181 L C -0.566 176.097 176.870 -0.346 0.000 1.013 181 L CA -1.334 53.390 54.840 -0.193 0.000 0.816 181 L CB 1.325 43.335 42.059 -0.082 0.000 1.287 181 L HN -0.156 nan 8.230 nan 0.000 0.435 182 Y N -0.158 119.927 120.300 -0.359 0.000 2.354 182 Y HA 0.509 5.000 4.550 -0.099 0.000 0.322 182 Y C 0.375 175.974 175.900 -0.503 0.000 1.253 182 Y CA -0.268 57.515 58.100 -0.529 0.000 1.272 182 Y CB 1.857 39.777 38.460 -0.899 0.000 1.255 182 Y HN 0.402 nan 8.280 nan 0.000 0.500 183 T N 3.444 118.000 114.554 0.003 0.000 2.956 183 T HA 0.633 4.925 4.350 -0.098 0.000 0.312 183 T C -1.627 173.226 174.700 0.255 0.000 1.151 183 T CA -0.700 61.502 62.100 0.171 0.000 1.024 183 T CB 1.444 70.376 68.868 0.107 0.000 1.140 183 T HN 0.498 nan 8.240 nan 0.000 0.473 184 L N 0.081 121.489 121.223 0.308 0.000 2.491 184 L HA 1.035 5.317 4.340 -0.098 0.000 0.254 184 L C -0.755 176.247 176.870 0.220 0.000 1.048 184 L CA -0.876 54.122 54.840 0.264 0.000 0.855 184 L CB 1.609 43.843 42.059 0.292 0.000 1.466 184 L HN 0.708 nan 8.230 nan 0.000 0.409 185 S N -0.385 115.465 115.700 0.250 0.000 2.627 185 S HA 0.927 5.338 4.470 -0.098 0.000 0.283 185 S C -0.755 174.086 174.600 0.403 0.000 1.127 185 S CA -0.263 58.087 58.200 0.251 0.000 0.863 185 S CB 1.410 64.700 63.200 0.149 0.000 1.121 185 S HN 1.319 nan 8.310 nan 0.000 0.479 186 S N 0.602 116.542 115.700 0.400 0.000 2.546 186 S HA 0.768 5.180 4.470 -0.098 0.000 0.272 186 S C -0.884 174.023 174.600 0.511 0.000 1.140 186 S CA -0.349 58.145 58.200 0.491 0.000 0.920 186 S CB 1.263 64.731 63.200 0.446 0.000 1.083 186 S HN 1.470 nan 8.310 nan 0.000 0.476 187 S N 2.416 118.357 115.700 0.401 0.000 2.607 187 S HA 0.897 5.308 4.470 -0.098 0.000 0.303 187 S C -0.909 173.568 174.600 -0.205 0.000 1.086 187 S CA -0.768 57.521 58.200 0.147 0.000 0.995 187 S CB 1.616 64.943 63.200 0.211 0.000 1.084 187 S HN 1.214 nan 8.310 nan 0.000 0.507 188 V N 1.171 120.767 119.914 -0.530 0.000 2.851 188 V HA 0.683 4.744 4.120 -0.098 0.000 0.307 188 V C -1.216 174.593 176.094 -0.476 0.000 1.129 188 V CA -0.148 61.715 62.300 -0.729 0.000 0.932 188 V CB 2.270 33.177 31.823 -1.526 0.000 1.024 188 V HN 1.154 nan 8.190 nan 0.000 0.426 189 T N 5.999 120.362 114.554 -0.318 0.000 2.797 189 T HA 0.732 5.023 4.350 -0.098 0.000 0.279 189 T C -0.525 174.064 174.700 -0.186 0.000 0.991 189 T CA -0.286 61.687 62.100 -0.212 0.000 0.979 189 T CB 1.371 70.171 68.868 -0.113 0.000 0.943 189 T HN 1.185 nan 8.240 nan 0.000 0.444 190 V N 1.302 121.123 119.914 -0.154 0.000 3.130 190 V HA 0.814 4.876 4.120 -0.098 0.000 0.310 190 V C -3.182 172.900 176.094 -0.020 0.000 1.158 190 V CA -3.342 58.906 62.300 -0.086 0.000 1.029 190 V CB 1.823 33.597 31.823 -0.082 0.000 1.057 190 V HN 0.477 nan 8.190 nan 0.000 0.436 191 P HA 0.284 nan 4.420 nan 0.000 0.269 191 P C 0.711 178.058 177.300 0.078 0.000 1.209 191 P CA 0.233 63.354 63.100 0.034 0.000 0.776 191 P CB 0.902 32.620 31.700 0.030 0.000 0.876 192 S N 0.941 116.689 115.700 0.080 0.000 2.442 192 S HA -0.139 4.272 4.470 -0.098 0.000 0.236 192 S C 1.765 176.426 174.600 0.102 0.000 1.007 192 S CA 1.641 59.910 58.200 0.116 0.000 0.965 192 S CB -0.706 62.545 63.200 0.085 0.000 0.773 192 S HN 0.670 nan 8.310 nan 0.000 0.504 193 S N 1.403 117.145 115.700 0.070 0.000 2.522 193 S HA -0.056 4.356 4.470 -0.098 0.000 0.227 193 S C 1.724 176.360 174.600 0.059 0.000 0.986 193 S CA 1.088 59.317 58.200 0.049 0.000 0.929 193 S CB -0.616 62.603 63.200 0.032 0.000 0.769 193 S HN 0.642 nan 8.310 nan 0.000 0.529 194 T N -4.026 110.586 114.554 0.096 0.000 3.044 194 T HA 0.245 4.536 4.350 -0.098 0.000 0.250 194 T C -0.237 174.580 174.700 0.195 0.000 1.081 194 T CA -0.484 61.684 62.100 0.113 0.000 1.040 194 T CB -0.340 68.590 68.868 0.104 0.000 0.962 194 T HN 0.572 nan 8.240 nan 0.000 0.506 195 W N 2.095 123.397 121.300 0.004 0.000 3.274 195 W HA 0.508 5.110 4.660 -0.097 0.000 0.327 195 W C -2.566 173.958 176.519 0.009 0.000 1.172 195 W CA -2.167 55.184 57.345 0.009 0.000 1.217 195 W CB 2.003 31.466 29.460 0.006 0.000 1.376 195 W HN -0.259 nan 8.180 nan 0.000 0.507 196 P HA -0.055 nan 4.420 nan 0.000 0.249 196 P C 1.166 178.200 177.300 -0.443 0.000 1.241 196 P CA 1.103 63.464 63.100 -1.231 0.000 0.781 196 P CB 0.117 31.036 31.700 -1.302 0.000 1.088 197 S N -0.727 114.841 115.700 -0.220 0.000 2.400 197 S HA -0.136 4.276 4.470 -0.098 0.000 0.232 197 S C 0.765 175.338 174.600 -0.044 0.000 1.025 197 S CA 0.780 58.919 58.200 -0.102 0.000 0.993 197 S CB -0.637 62.534 63.200 -0.048 0.000 0.808 197 S HN 0.305 nan 8.310 nan 0.000 0.478 198 E N 0.518 120.723 120.200 0.009 0.000 2.277 198 E HA 0.413 4.704 4.350 -0.098 0.000 0.266 198 E C -1.063 175.622 176.600 0.140 0.000 0.901 198 E CA -0.711 55.729 56.400 0.067 0.000 0.782 198 E CB 1.673 31.424 29.700 0.085 0.000 1.228 198 E HN 0.027 nan 8.360 nan 0.000 0.424 199 T N 1.316 115.949 114.554 0.133 0.000 2.916 199 T HA 0.174 4.465 4.350 -0.098 0.000 0.303 199 T C -0.303 174.546 174.700 0.248 0.000 1.025 199 T CA -0.083 62.127 62.100 0.183 0.000 1.142 199 T CB 0.296 69.237 68.868 0.122 0.000 0.947 199 T HN 0.076 nan 8.240 nan 0.000 0.544 200 V N 4.032 124.145 119.914 0.332 0.000 2.577 200 V HA 0.538 4.599 4.120 -0.098 0.000 0.303 200 V C -0.062 176.220 176.094 0.313 0.000 1.042 200 V CA -0.713 61.767 62.300 0.300 0.000 0.872 200 V CB 2.273 34.218 31.823 0.203 0.000 0.998 200 V HN 1.013 nan 8.190 nan 0.000 0.423 201 T N 3.225 117.954 114.554 0.293 0.000 2.916 201 T HA 0.416 4.707 4.350 -0.098 0.000 0.298 201 T C -0.368 174.301 174.700 -0.052 0.000 1.031 201 T CA -0.505 61.683 62.100 0.147 0.000 0.993 201 T CB 1.419 70.329 68.868 0.069 0.000 1.045 201 T HN 0.942 nan 8.240 nan 0.000 0.454 202 c N 2.920 121.273 118.600 -0.411 0.000 2.350 202 c HA 0.745 5.257 4.570 -0.098 0.000 0.348 202 c C -0.130 173.668 174.090 -0.486 0.000 1.260 202 c CA -1.098 54.653 56.329 -0.963 0.000 1.966 202 c CB -0.232 41.369 42.510 -1.514 0.000 2.380 202 c HN 0.786 nan 8.230 nan 0.000 0.535 203 N N 2.302 120.742 118.700 -0.434 0.000 2.392 203 N HA 0.547 5.228 4.740 -0.098 0.000 0.283 203 N C -1.298 174.059 175.510 -0.255 0.000 1.003 203 N CA -0.292 52.605 53.050 -0.254 0.000 0.892 203 N CB 2.099 40.484 38.487 -0.170 0.000 1.193 203 N HN 0.644 nan 8.380 nan 0.000 0.487 204 V N 1.057 120.847 119.914 -0.205 0.000 2.407 204 V HA 0.655 4.716 4.120 -0.098 0.000 0.291 204 V C -0.179 175.832 176.094 -0.139 0.000 1.018 204 V CA -0.826 61.359 62.300 -0.190 0.000 0.842 204 V CB 1.302 32.998 31.823 -0.210 0.000 0.996 204 V HN 0.795 nan 8.190 nan 0.000 0.426 205 A N 3.137 125.884 122.820 -0.121 0.000 2.337 205 A HA 0.813 5.074 4.320 -0.098 0.000 0.329 205 A C -0.955 176.600 177.584 -0.048 0.000 1.146 205 A CA -0.487 51.503 52.037 -0.078 0.000 0.800 205 A CB 0.982 19.937 19.000 -0.075 0.000 1.220 205 A HN 1.017 nan 8.150 nan 0.000 0.472 206 H N 3.025 122.010 119.070 -0.142 0.000 2.854 206 H HA 0.443 4.940 4.556 -0.098 0.000 0.275 206 H C -2.524 172.751 175.328 -0.089 0.000 1.198 206 H CA -1.894 54.067 56.048 -0.146 0.000 1.489 206 H CB 1.522 31.194 29.762 -0.149 0.000 1.519 206 H HN 0.307 nan 8.280 nan 0.000 0.503 207 P HA -0.236 nan 4.420 nan 0.000 0.216 207 P C 1.343 178.452 177.300 -0.319 0.000 1.157 207 P CA 2.454 65.407 63.100 -0.244 0.000 0.880 207 P CB 0.178 31.766 31.700 -0.186 0.000 0.791 208 A N -0.195 122.297 122.820 -0.546 0.000 1.917 208 A HA -0.216 4.045 4.320 -0.098 0.000 0.219 208 A C 2.131 179.568 177.584 -0.245 0.000 1.182 208 A CA 2.586 54.377 52.037 -0.409 0.000 0.633 208 A CB -1.457 17.264 19.000 -0.464 0.000 0.819 208 A HN 0.381 nan 8.150 nan 0.000 0.448 209 S N -2.138 113.407 115.700 -0.258 0.000 2.568 209 S HA 0.310 4.722 4.470 -0.098 0.000 0.232 209 S C 0.473 175.071 174.600 -0.003 0.000 0.975 209 S CA 0.708 58.913 58.200 0.008 0.000 0.949 209 S CB -0.320 63.020 63.200 0.233 0.000 0.829 209 S HN 0.796 nan 8.310 nan 0.000 0.479 210 S N 1.711 117.372 115.700 -0.064 0.000 3.549 210 S HA -0.141 4.270 4.470 -0.098 0.000 0.366 210 S C 0.383 174.975 174.600 -0.013 0.000 1.012 210 S CA 1.024 59.199 58.200 -0.042 0.000 1.141 210 S CB -2.574 60.609 63.200 -0.029 0.000 0.910 210 S HN 1.097 nan 8.310 nan 0.000 0.471 211 T N -1.547 113.011 114.554 0.008 0.000 2.859 211 T HA 0.762 5.054 4.350 -0.098 0.000 0.281 211 T C -0.759 173.935 174.700 -0.010 0.000 1.005 211 T CA -0.936 61.172 62.100 0.014 0.000 1.025 211 T CB 2.194 71.090 68.868 0.047 0.000 0.977 211 T HN 0.167 nan 8.240 nan 0.000 0.458 212 K N 1.889 122.273 120.400 -0.026 0.000 2.565 212 K HA 0.631 4.893 4.320 -0.098 0.000 0.249 212 K C -1.923 174.645 176.600 -0.053 0.000 0.958 212 K CA -0.859 55.400 56.287 -0.046 0.000 0.806 212 K CB 1.568 34.043 32.500 -0.042 0.000 1.194 212 K HN 0.615 nan 8.250 nan 0.000 0.434 213 V N 3.576 123.444 119.914 -0.076 0.000 2.656 213 V HA 0.517 4.579 4.120 -0.098 0.000 0.307 213 V C -1.068 174.967 176.094 -0.098 0.000 1.051 213 V CA -0.880 61.372 62.300 -0.081 0.000 0.893 213 V CB 2.173 33.938 31.823 -0.096 0.000 0.999 213 V HN 0.767 nan 8.190 nan 0.000 0.426 214 D N 3.684 124.038 120.400 -0.076 0.000 2.391 214 D HA 0.435 5.016 4.640 -0.098 0.000 0.245 214 D C -0.547 175.716 176.300 -0.062 0.000 1.069 214 D CA -0.545 53.407 54.000 -0.080 0.000 0.831 214 D CB 2.183 42.953 40.800 -0.049 0.000 1.204 214 D HN 0.212 nan 8.370 nan 0.000 0.503 215 K N 2.022 122.373 120.400 -0.082 0.000 2.507 215 K HA 0.204 4.465 4.320 -0.098 0.000 0.253 215 K C -0.135 176.474 176.600 0.015 0.000 0.969 215 K CA -0.565 55.702 56.287 -0.033 0.000 0.908 215 K CB 2.245 34.715 32.500 -0.050 0.000 1.127 215 K HN 0.321 nan 8.250 nan 0.000 0.437 216 K N 3.825 124.262 120.400 0.063 0.000 2.350 216 K HA 0.186 4.448 4.320 -0.098 0.000 0.279 216 K C -0.054 176.654 176.600 0.180 0.000 1.027 216 K CA -0.457 55.905 56.287 0.125 0.000 0.969 216 K CB 0.576 33.146 32.500 0.117 0.000 0.954 216 K HN 0.340 nan 8.250 nan 0.000 0.474 217 I N 6.063 126.793 120.570 0.267 0.000 2.325 217 I HA 0.115 4.226 4.170 -0.098 0.000 0.291 217 I C 0.170 176.569 176.117 0.470 0.000 1.019 217 I CA -0.543 60.948 61.300 0.318 0.000 1.302 217 I CB 0.515 38.662 38.000 0.245 0.000 1.401 217 I HN 0.394 nan 8.210 nan 0.000 0.485 218 V N 5.545 125.679 119.914 0.367 0.000 2.715 218 V HA 0.716 4.777 4.120 -0.098 0.000 0.310 218 V C -2.363 173.924 176.094 0.322 0.000 1.054 218 V CA -1.930 60.551 62.300 0.301 0.000 0.928 218 V CB 1.288 33.201 31.823 0.151 0.000 1.007 218 V HN 0.525 nan 8.190 nan 0.000 0.437 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.179 63.100 0.132 0.000 0.800 219 P CB 0.000 31.638 31.700 -0.103 0.000 0.726