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 2zju_1_D DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.067 52.037 0.050 0.000 0.836 0 A CB 0.000 19.025 19.000 0.041 0.000 0.831 1 A N 2.656 125.485 122.820 0.015 0.000 2.327 1 A HA 0.676 4.995 4.320 -0.001 0.000 0.283 1 A C 0.201 177.742 177.584 -0.072 0.000 1.127 1 A CA 0.096 52.107 52.037 -0.043 0.000 0.810 1 A CB 0.124 19.083 19.000 -0.068 0.000 1.066 1 A HN 1.078 nan 8.150 nan 0.000 0.492 2 D N 1.053 121.382 120.400 -0.118 0.000 2.466 2 D HA 0.216 4.855 4.640 -0.001 0.000 0.262 2 D C 0.795 176.970 176.300 -0.209 0.000 1.177 2 D CA -0.678 53.243 54.000 -0.132 0.000 1.035 2 D CB 0.430 41.153 40.800 -0.128 0.000 1.105 2 D HN 0.477 nan 8.370 nan 0.000 0.551 3 R N -0.417 119.968 120.500 -0.192 0.000 2.152 3 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 3 R C 1.914 178.012 176.300 -0.336 0.000 1.117 3 R CA 1.208 57.167 56.100 -0.234 0.000 0.981 3 R CB -0.443 29.765 30.300 -0.153 0.000 0.870 3 R HN 0.577 nan 8.270 nan 0.000 0.451 4 A N 1.625 124.211 122.820 -0.390 0.000 1.873 4 A HA -0.169 4.151 4.320 -0.001 0.000 0.215 4 A C 1.644 178.656 177.584 -0.954 0.000 1.186 4 A CA 1.498 53.107 52.037 -0.714 0.000 0.616 4 A CB -0.286 18.336 19.000 -0.631 0.000 0.823 4 A HN 0.140 nan 8.150 nan 0.000 0.442 5 D N -0.054 120.008 120.400 -0.563 0.000 2.178 5 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 5 D C 1.894 177.995 176.300 -0.332 0.000 0.980 5 D CA 1.049 54.827 54.000 -0.370 0.000 0.842 5 D CB -0.200 40.472 40.800 -0.213 0.000 0.948 5 D HN 0.537 nan 8.370 nan 0.000 0.472 6 I N 0.483 120.783 120.570 -0.450 0.000 2.163 6 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 6 I C 2.451 178.316 176.117 -0.419 0.000 1.081 6 I CA 0.474 61.398 61.300 -0.625 0.000 1.353 6 I CB -0.173 37.272 38.000 -0.925 0.000 1.054 6 I HN -0.003 nan 8.210 nan 0.000 0.407 7 L N 0.410 121.445 121.223 -0.314 0.000 1.994 7 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 7 L C 2.539 179.457 176.870 0.080 0.000 1.071 7 L CA 2.028 56.803 54.840 -0.108 0.000 0.745 7 L CB -0.934 41.096 42.059 -0.049 0.000 0.892 7 L HN 0.121 nan 8.230 nan 0.000 0.431 8 Y N 0.387 120.622 120.300 -0.109 0.000 2.151 8 Y HA -0.307 4.242 4.550 -0.001 0.000 0.284 8 Y C 2.830 178.691 175.900 -0.065 0.000 1.166 8 Y CA 1.296 59.351 58.100 -0.074 0.000 1.163 8 Y CB -1.658 36.762 38.460 -0.067 0.000 0.974 8 Y HN 0.521 nan 8.280 nan 0.000 0.511 9 N N 0.547 119.288 118.700 0.069 0.000 2.166 9 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 9 N C 1.865 177.396 175.510 0.035 0.000 1.019 9 N CA 1.211 54.278 53.050 0.029 0.000 0.856 9 N CB -0.204 38.274 38.487 -0.015 0.000 0.993 9 N HN 0.331 nan 8.380 nan 0.000 0.426 10 I N 1.245 121.824 120.570 0.015 0.000 2.142 10 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 10 I C 2.479 178.631 176.117 0.059 0.000 1.078 10 I CA 0.896 62.224 61.300 0.046 0.000 1.343 10 I CB -0.228 37.788 38.000 0.026 0.000 1.046 10 I HN 0.128 nan 8.210 nan 0.000 0.405 11 R N 0.778 121.311 120.500 0.056 0.000 2.105 11 R HA -0.201 4.139 4.340 -0.001 0.000 0.239 11 R C 2.042 178.361 176.300 0.033 0.000 1.135 11 R CA 1.405 57.531 56.100 0.045 0.000 0.967 11 R CB -0.726 29.594 30.300 0.034 0.000 0.861 11 R HN 0.587 nan 8.270 nan 0.000 0.442 12 Q N -0.410 119.410 119.800 0.033 0.000 2.378 12 Q HA -0.044 4.296 4.340 -0.001 0.000 0.205 12 Q C 1.646 177.665 176.000 0.033 0.000 0.954 12 Q CA 1.583 57.401 55.803 0.024 0.000 0.901 12 Q CB 0.249 29.000 28.738 0.022 0.000 0.981 12 Q HN 0.474 nan 8.270 nan 0.000 0.483 13 T N -4.032 110.550 114.554 0.046 0.000 2.969 13 T HA 0.123 4.472 4.350 -0.001 0.000 0.250 13 T C 0.892 175.627 174.700 0.059 0.000 1.021 13 T CA -0.208 61.922 62.100 0.049 0.000 1.003 13 T CB 0.515 69.417 68.868 0.057 0.000 1.040 13 T HN -0.032 nan 8.240 nan 0.000 0.492 14 S N 1.366 117.110 115.700 0.073 0.000 2.584 14 S HA 0.524 4.994 4.470 -0.001 0.000 0.273 14 S C -0.407 174.246 174.600 0.089 0.000 1.311 14 S CA -0.712 57.546 58.200 0.097 0.000 1.034 14 S CB 0.160 63.433 63.200 0.121 0.000 0.939 14 S HN 0.327 nan 8.310 nan 0.000 0.513 15 R N 4.147 124.711 120.500 0.106 0.000 2.487 15 R HA 0.265 4.605 4.340 -0.001 0.000 0.288 15 R C -2.109 174.292 176.300 0.168 0.000 1.394 15 R CA -1.965 54.196 56.100 0.101 0.000 1.155 15 R CB 1.216 31.554 30.300 0.064 0.000 1.156 15 R HN 0.536 nan 8.270 nan 0.000 0.553 16 P HA -0.152 nan 4.420 nan 0.000 0.220 16 P C 0.057 177.500 177.300 0.239 0.000 1.144 16 P CA 1.184 64.401 63.100 0.195 0.000 0.800 16 P CB 0.515 32.273 31.700 0.097 0.000 0.772 17 D N -0.796 119.721 120.400 0.195 0.000 2.369 17 D HA 0.115 4.755 4.640 -0.001 0.000 0.211 17 D C 0.133 176.562 176.300 0.214 0.000 1.077 17 D CA 0.210 54.329 54.000 0.198 0.000 0.842 17 D CB 0.933 41.803 40.800 0.116 0.000 0.947 17 D HN 0.079 nan 8.370 nan 0.000 0.509 18 V N 2.264 122.286 119.914 0.180 0.000 2.407 18 V HA 0.264 4.383 4.120 -0.001 0.000 0.291 18 V C 0.356 176.298 176.094 -0.254 0.000 1.018 18 V CA -1.034 61.280 62.300 0.024 0.000 0.842 18 V CB 2.591 34.409 31.823 -0.008 0.000 0.996 18 V HN 0.023 nan 8.190 nan 0.000 0.426 19 I N 7.770 128.076 120.570 -0.440 0.000 2.662 19 I HA 0.168 4.338 4.170 -0.001 0.000 0.285 19 I C -1.349 174.303 176.117 -0.775 0.000 1.161 19 I CA -1.325 59.320 61.300 -1.092 0.000 1.415 19 I CB 1.490 39.028 38.000 -0.769 0.000 1.385 19 I HN 0.513 nan 8.210 nan 0.000 0.552 20 P HA 0.035 nan 4.420 nan 0.000 0.235 20 P C -0.397 176.710 177.300 -0.322 0.000 1.720 20 P CA -0.080 62.765 63.100 -0.425 0.000 1.003 20 P CB -0.636 30.892 31.700 -0.287 0.000 1.968 21 T N 1.795 116.179 114.554 -0.283 0.000 2.814 21 T HA 0.111 4.460 4.350 -0.001 0.000 0.297 21 T C 0.183 174.816 174.700 -0.111 0.000 0.956 21 T CA 0.244 62.230 62.100 -0.190 0.000 1.123 21 T CB 0.466 69.234 68.868 -0.166 0.000 0.902 21 T HN 0.256 nan 8.240 nan 0.000 0.528 22 Q N 4.073 123.825 119.800 -0.080 0.000 2.322 22 Q HA 0.354 4.693 4.340 -0.001 0.000 0.256 22 Q C 0.452 176.430 176.000 -0.038 0.000 0.960 22 Q CA -0.453 55.321 55.803 -0.048 0.000 0.934 22 Q CB 0.272 28.991 28.738 -0.032 0.000 1.200 22 Q HN 0.559 nan 8.270 nan 0.000 0.435 23 R N 2.620 123.101 120.500 -0.031 0.000 4.031 23 R HA -0.210 4.130 4.340 -0.001 0.000 0.308 23 R C -0.749 175.536 176.300 -0.025 0.000 0.242 23 R CA 1.641 57.728 56.100 -0.022 0.000 1.038 23 R CB -1.399 28.891 30.300 -0.016 0.000 1.023 23 R HN 0.858 nan 8.270 nan 0.000 0.549 24 D N 1.644 122.033 120.400 -0.018 0.000 2.945 24 D HA 0.274 4.914 4.640 -0.001 0.000 0.369 24 D C -0.508 175.785 176.300 -0.011 0.000 1.294 24 D CA -0.036 53.955 54.000 -0.015 0.000 0.778 24 D CB 0.461 41.258 40.800 -0.005 0.000 1.188 24 D HN 0.104 nan 8.370 nan 0.000 0.479 25 R N 1.364 121.852 120.500 -0.020 0.000 2.637 25 R HA 0.448 4.787 4.340 -0.001 0.000 0.291 25 R C -2.405 173.878 176.300 -0.028 0.000 0.963 25 R CA -1.560 54.531 56.100 -0.014 0.000 0.901 25 R CB 2.413 32.706 30.300 -0.011 0.000 1.160 25 R HN -0.032 nan 8.270 nan 0.000 0.457 26 P HA 0.004 nan 4.420 nan 0.000 0.271 26 P C -0.467 176.811 177.300 -0.035 0.000 1.233 26 P CA -0.220 62.862 63.100 -0.030 0.000 0.789 26 P CB 0.704 32.405 31.700 0.002 0.000 0.951 27 V N 1.605 121.480 119.914 -0.064 0.000 2.372 27 V HA 0.232 4.351 4.120 -0.001 0.000 0.261 27 V C 1.074 177.197 176.094 0.049 0.000 1.055 27 V CA -0.506 61.768 62.300 -0.043 0.000 0.930 27 V CB -0.084 31.637 31.823 -0.171 0.000 1.031 27 V HN 0.691 nan 8.190 nan 0.000 0.479 28 A N 6.141 129.009 122.820 0.080 0.000 2.473 28 A HA 0.437 4.756 4.320 -0.001 0.000 0.282 28 A C -0.039 177.656 177.584 0.184 0.000 1.163 28 A CA 0.008 52.111 52.037 0.110 0.000 0.827 28 A CB -0.252 18.801 19.000 0.088 0.000 1.098 28 A HN 0.648 nan 8.150 nan 0.000 0.515 29 V N 3.273 123.298 119.914 0.185 0.000 2.427 29 V HA 0.344 4.464 4.120 -0.001 0.000 0.286 29 V C 0.520 176.734 176.094 0.200 0.000 1.034 29 V CA -0.290 62.160 62.300 0.250 0.000 0.893 29 V CB 1.695 33.635 31.823 0.194 0.000 0.982 29 V HN 0.822 nan 8.190 nan 0.000 0.452 30 S N 3.597 119.435 115.700 0.230 0.000 2.442 30 S HA 0.673 5.142 4.470 -0.001 0.000 0.297 30 S C -0.424 174.273 174.600 0.160 0.000 1.131 30 S CA -0.503 57.794 58.200 0.161 0.000 1.092 30 S CB 1.498 64.779 63.200 0.134 0.000 0.998 30 S HN 0.491 nan 8.310 nan 0.000 0.478 31 V N 2.730 122.711 119.914 0.113 0.000 2.531 31 V HA 0.756 4.876 4.120 -0.001 0.000 0.301 31 V C -0.263 175.866 176.094 0.059 0.000 1.034 31 V CA -0.608 61.748 62.300 0.094 0.000 0.865 31 V CB 1.620 33.487 31.823 0.073 0.000 0.995 31 V HN 0.788 nan 8.190 nan 0.000 0.424 32 S N 5.702 121.436 115.700 0.057 0.000 2.619 32 S HA 0.738 5.208 4.470 -0.001 0.000 0.280 32 S C -1.199 173.409 174.600 0.014 0.000 1.150 32 S CA -0.589 57.630 58.200 0.031 0.000 0.978 32 S CB 1.051 64.284 63.200 0.055 0.000 1.041 32 S HN 0.599 nan 8.310 nan 0.000 0.485 33 L N 4.219 125.392 121.223 -0.084 0.000 2.309 33 L HA 0.645 4.984 4.340 -0.001 0.000 0.282 33 L C 0.023 176.745 176.870 -0.248 0.000 1.036 33 L CA -0.888 53.828 54.840 -0.208 0.000 0.806 33 L CB 1.276 42.968 42.059 -0.613 0.000 1.220 33 L HN 0.455 nan 8.230 nan 0.000 0.429 34 K N 3.671 123.980 120.400 -0.152 0.000 2.473 34 K HA 0.367 4.686 4.320 -0.001 0.000 0.246 34 K C -0.888 175.563 176.600 -0.248 0.000 1.011 34 K CA -0.494 55.714 56.287 -0.131 0.000 0.984 34 K CB 0.918 33.417 32.500 -0.002 0.000 1.250 34 K HN 0.260 nan 8.250 nan 0.000 0.454 35 F N 3.674 123.616 119.950 -0.013 0.000 2.557 35 F HA -0.027 4.500 4.527 -0.001 0.000 0.384 35 F C 1.757 177.613 175.800 0.093 0.000 1.057 35 F CA -0.021 58.004 58.000 0.042 0.000 1.169 35 F CB 0.275 39.243 39.000 -0.053 0.000 1.070 35 F HN 0.348 nan 8.300 nan 0.000 0.554 36 I N 1.374 122.039 120.570 0.160 0.000 3.265 36 I HA 0.081 4.251 4.170 -0.001 0.000 0.282 36 I C 0.712 176.865 176.117 0.059 0.000 1.207 36 I CA 0.696 61.998 61.300 0.004 0.000 1.449 36 I CB -0.657 37.203 38.000 -0.233 0.000 1.121 36 I HN 0.512 nan 8.210 nan 0.000 0.442 37 N N 0.092 118.914 118.700 0.204 0.000 2.961 37 N HA 0.474 5.214 4.740 -0.001 0.000 0.245 37 N C -1.647 174.034 175.510 0.286 0.000 1.404 37 N CA -0.377 52.719 53.050 0.077 0.000 0.880 37 N CB 2.528 41.016 38.487 0.001 0.000 1.461 37 N HN -0.159 nan 8.380 nan 0.000 0.510 38 I N 2.716 123.429 120.570 0.240 0.000 2.529 38 I HA 0.269 4.438 4.170 -0.001 0.000 0.284 38 I C -0.189 176.019 176.117 0.152 0.000 1.088 38 I CA -0.431 60.940 61.300 0.118 0.000 1.062 38 I CB 1.611 39.590 38.000 -0.035 0.000 1.218 38 I HN 0.362 nan 8.210 nan 0.000 0.442 39 L N 3.545 124.831 121.223 0.105 0.000 2.838 39 L HA 0.399 4.738 4.340 -0.001 0.000 0.184 39 L C 0.498 177.462 176.870 0.157 0.000 1.336 39 L CA -0.150 54.789 54.840 0.164 0.000 2.330 39 L CB -0.627 41.504 42.059 0.120 0.000 2.220 39 L HN 0.331 nan 8.230 nan 0.000 1.026 40 E N 0.639 120.904 120.200 0.109 0.000 2.558 40 E HA 0.288 4.638 4.350 -0.001 0.000 0.255 40 E C -1.169 175.469 176.600 0.065 0.000 0.968 40 E CA 0.370 56.831 56.400 0.100 0.000 0.939 40 E CB 0.292 30.034 29.700 0.071 0.000 0.921 40 E HN 0.123 nan 8.360 nan 0.000 0.477 41 V N 4.451 124.426 119.914 0.102 0.000 2.760 41 V HA 0.449 4.569 4.120 -0.001 0.000 0.309 41 V C -0.588 175.574 176.094 0.113 0.000 1.077 41 V CA -1.006 61.336 62.300 0.071 0.000 0.910 41 V CB 2.292 34.114 31.823 -0.002 0.000 1.008 41 V HN 0.580 nan 8.190 nan 0.000 0.424 42 N N 2.232 120.986 118.700 0.090 0.000 2.533 42 N HA 0.249 4.988 4.740 -0.001 0.000 0.289 42 N C 0.291 175.843 175.510 0.071 0.000 1.103 42 N CA -0.333 52.765 53.050 0.081 0.000 0.877 42 N CB 2.422 40.948 38.487 0.064 0.000 1.419 42 N HN 0.847 nan 8.380 nan 0.000 0.517 43 E N 2.848 123.088 120.200 0.067 0.000 2.427 43 E HA 0.099 4.448 4.350 -0.001 0.000 0.196 43 E C 1.139 177.763 176.600 0.039 0.000 1.028 43 E CA 0.469 56.898 56.400 0.049 0.000 0.864 43 E CB 0.412 30.135 29.700 0.039 0.000 0.813 43 E HN 0.663 nan 8.360 nan 0.000 0.514 44 I N 0.081 120.676 120.570 0.041 0.000 2.339 44 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 44 I C 2.506 178.644 176.117 0.034 0.000 1.096 44 I CA 1.409 62.729 61.300 0.033 0.000 1.408 44 I CB -0.113 37.907 38.000 0.032 0.000 1.092 44 I HN 0.131 nan 8.210 nan 0.000 0.423 45 T N -2.935 111.642 114.554 0.038 0.000 3.081 45 T HA 0.089 4.438 4.350 -0.001 0.000 0.250 45 T C 0.757 175.483 174.700 0.043 0.000 1.100 45 T CA -0.126 61.997 62.100 0.037 0.000 1.038 45 T CB -0.166 68.723 68.868 0.036 0.000 0.962 45 T HN 0.247 nan 8.240 nan 0.000 0.516 46 N N 1.926 120.655 118.700 0.049 0.000 2.746 46 N HA -0.121 4.619 4.740 -0.001 0.000 0.250 46 N C -0.882 174.669 175.510 0.069 0.000 1.055 46 N CA 0.826 53.910 53.050 0.057 0.000 0.699 46 N CB -1.155 37.362 38.487 0.051 0.000 0.919 46 N HN 0.771 nan 8.380 nan 0.000 0.548 47 E N -0.887 119.354 120.200 0.070 0.000 2.369 47 E HA 0.778 5.127 4.350 -0.001 0.000 0.270 47 E C -0.911 175.734 176.600 0.075 0.000 0.909 47 E CA -0.899 55.546 56.400 0.074 0.000 0.775 47 E CB 3.026 32.758 29.700 0.053 0.000 1.270 47 E HN -0.005 nan 8.360 nan 0.000 0.445 48 V N 1.194 121.159 119.914 0.085 0.000 3.000 48 V HA 0.229 4.349 4.120 -0.001 0.000 0.300 48 V C -1.852 174.298 176.094 0.095 0.000 1.251 48 V CA -0.699 61.633 62.300 0.054 0.000 0.972 48 V CB 2.225 34.038 31.823 -0.015 0.000 1.065 48 V HN 0.697 nan 8.190 nan 0.000 0.431 49 D N 3.418 123.854 120.400 0.059 0.000 2.232 49 D HA 0.641 5.280 4.640 -0.001 0.000 0.242 49 D C -0.970 175.409 176.300 0.132 0.000 1.093 49 D CA 0.234 54.290 54.000 0.093 0.000 0.845 49 D CB 1.882 42.722 40.800 0.067 0.000 1.124 49 D HN 0.426 nan 8.370 nan 0.000 0.467 50 V N 2.786 122.860 119.914 0.266 0.000 2.888 50 V HA 0.352 4.472 4.120 -0.001 0.000 0.309 50 V C -0.103 176.258 176.094 0.445 0.000 1.114 50 V CA -0.943 61.559 62.300 0.336 0.000 0.940 50 V CB 2.265 34.313 31.823 0.375 0.000 1.021 50 V HN 0.258 nan 8.190 nan 0.000 0.426 51 V N 5.104 125.238 119.914 0.366 0.000 2.459 51 V HA 0.774 4.894 4.120 -0.001 0.000 0.295 51 V C -0.591 175.698 176.094 0.326 0.000 1.029 51 V CA -0.343 62.100 62.300 0.238 0.000 0.874 51 V CB 1.181 33.076 31.823 0.120 0.000 0.985 51 V HN 0.855 nan 8.190 nan 0.000 0.438 52 F N 2.004 121.977 119.950 0.039 0.000 2.713 52 F HA 0.744 5.270 4.527 -0.001 0.000 0.311 52 F C -1.810 174.010 175.800 0.034 0.000 1.141 52 F CA -1.653 56.276 58.000 -0.118 0.000 0.939 52 F CB 1.196 39.986 39.000 -0.350 0.000 1.325 52 F HN 0.301 nan 8.300 nan 0.000 0.453 53 W N 2.273 123.563 121.300 -0.017 0.000 2.335 53 W HA 0.458 5.117 4.660 -0.001 0.000 0.307 53 W C -0.041 176.470 176.519 -0.015 0.000 1.117 53 W CA -0.875 56.399 57.345 -0.117 0.000 1.228 53 W CB 1.431 30.819 29.460 -0.121 0.000 1.240 53 W HN 0.765 nan 8.180 nan 0.000 0.468 54 Q N 2.745 122.625 119.800 0.135 0.000 3.091 54 Q HA 0.106 4.445 4.340 -0.001 0.000 0.301 54 Q C -0.043 175.985 176.000 0.047 0.000 1.337 54 Q CA -0.105 55.790 55.803 0.152 0.000 1.083 54 Q CB 0.056 28.882 28.738 0.147 0.000 1.477 54 Q HN 0.392 nan 8.270 nan 0.000 0.537 55 Q N 1.561 121.405 119.800 0.074 0.000 2.292 55 Q HA 0.012 4.351 4.340 -0.001 0.000 0.290 55 Q C -0.617 175.433 176.000 0.084 0.000 1.161 55 Q CA 0.581 56.410 55.803 0.044 0.000 0.974 55 Q CB 0.212 28.996 28.738 0.075 0.000 1.136 55 Q HN 0.345 nan 8.270 nan 0.000 0.398 56 T N 1.876 116.500 114.554 0.116 0.000 2.856 56 T HA 0.635 4.985 4.350 -0.001 0.000 0.283 56 T C -0.177 174.689 174.700 0.277 0.000 1.008 56 T CA -0.736 61.521 62.100 0.262 0.000 0.997 56 T CB 1.822 70.936 68.868 0.409 0.000 0.992 56 T HN 0.397 nan 8.240 nan 0.000 0.454 57 T N 2.102 116.865 114.554 0.349 0.000 2.982 57 T HA 0.699 5.049 4.350 -0.001 0.000 0.321 57 T C -1.479 173.462 174.700 0.402 0.000 1.229 57 T CA -1.055 61.138 62.100 0.155 0.000 1.044 57 T CB 1.260 70.156 68.868 0.048 0.000 1.184 57 T HN 0.887 nan 8.240 nan 0.000 0.477 58 W N 0.397 121.768 121.300 0.119 0.000 2.826 58 W HA 0.767 5.426 4.660 -0.001 0.000 0.410 58 W C -1.251 175.334 176.519 0.109 0.000 1.128 58 W CA -0.972 56.453 57.345 0.133 0.000 1.176 58 W CB 0.412 30.011 29.460 0.231 0.000 1.475 58 W HN 0.809 nan 8.180 nan 0.000 0.588 59 S N 0.356 116.243 115.700 0.312 0.000 2.570 59 S HA 0.594 5.064 4.470 -0.001 0.000 0.286 59 S C -1.833 172.894 174.600 0.213 0.000 1.099 59 S CA -0.494 57.784 58.200 0.130 0.000 0.913 59 S CB 2.147 65.384 63.200 0.060 0.000 1.085 59 S HN 0.685 nan 8.310 nan 0.000 0.480 60 D N 0.489 120.966 120.400 0.129 0.000 2.364 60 D HA 0.353 4.993 4.640 -0.001 0.000 0.251 60 D C 0.913 177.254 176.300 0.069 0.000 1.282 60 D CA -0.505 53.566 54.000 0.119 0.000 0.927 60 D CB 0.719 41.635 40.800 0.192 0.000 1.267 60 D HN 0.409 nan 8.370 nan 0.000 0.531 61 R N 0.425 120.948 120.500 0.037 0.000 2.211 61 R HA -0.100 4.239 4.340 -0.001 0.000 0.240 61 R C 1.775 178.099 176.300 0.040 0.000 1.144 61 R CA 1.471 57.584 56.100 0.022 0.000 0.992 61 R CB -1.426 28.878 30.300 0.006 0.000 0.869 61 R HN 0.559 nan 8.270 nan 0.000 0.462 62 T N -1.938 112.646 114.554 0.050 0.000 3.051 62 T HA 0.008 4.358 4.350 -0.001 0.000 0.269 62 T C 1.715 176.473 174.700 0.095 0.000 1.127 62 T CA 0.681 62.816 62.100 0.059 0.000 1.107 62 T CB -0.150 68.746 68.868 0.047 0.000 0.898 62 T HN 0.213 nan 8.240 nan 0.000 0.517 63 L N 0.283 121.580 121.223 0.123 0.000 2.616 63 L HA 0.502 4.842 4.340 -0.001 0.000 0.229 63 L C 1.634 178.691 176.870 0.312 0.000 1.110 63 L CA -0.421 54.539 54.840 0.199 0.000 0.884 63 L CB -0.481 41.701 42.059 0.205 0.000 1.115 63 L HN 0.247 nan 8.230 nan 0.000 0.481 64 A N 0.934 123.853 122.820 0.165 0.000 2.466 64 A HA 0.264 4.583 4.320 -0.001 0.000 0.238 64 A C -0.701 177.021 177.584 0.230 0.000 1.074 64 A CA 0.122 52.199 52.037 0.068 0.000 0.774 64 A CB -0.076 18.895 19.000 -0.048 0.000 1.015 64 A HN 0.433 nan 8.150 nan 0.000 0.498 65 W N 0.208 121.501 121.300 -0.011 0.000 3.025 65 W HA 0.586 5.245 4.660 -0.001 0.000 0.343 65 W C -1.181 175.327 176.519 -0.018 0.000 1.246 65 W CA -0.840 56.498 57.345 -0.011 0.000 1.178 65 W CB 0.858 30.312 29.460 -0.010 0.000 1.463 65 W HN 0.526 nan 8.180 nan 0.000 0.578 66 D N 1.307 121.834 120.400 0.212 0.000 2.316 66 D HA 0.179 4.818 4.640 -0.001 0.000 0.245 66 D C 0.456 176.851 176.300 0.158 0.000 1.171 66 D CA 0.303 54.350 54.000 0.078 0.000 0.856 66 D CB 1.364 42.209 40.800 0.076 0.000 1.090 66 D HN 0.507 nan 8.370 nan 0.000 0.476 67 S N 0.973 116.666 115.700 -0.013 0.000 2.601 67 S HA -0.012 4.458 4.470 -0.001 0.000 0.244 67 S C 1.611 176.187 174.600 -0.039 0.000 1.001 67 S CA -0.087 58.143 58.200 0.049 0.000 0.984 67 S CB 0.066 63.243 63.200 -0.039 0.000 0.842 67 S HN 0.356 nan 8.310 nan 0.000 0.474 68 S N 1.490 117.117 115.700 -0.122 0.000 2.400 68 S HA -0.146 4.324 4.470 -0.001 0.000 0.232 68 S C 0.783 175.090 174.600 -0.490 0.000 1.025 68 S CA 0.842 58.848 58.200 -0.323 0.000 0.993 68 S CB -0.612 62.344 63.200 -0.407 0.000 0.808 68 S HN 0.721 nan 8.310 nan 0.000 0.478 69 H N 0.314 119.409 119.070 0.042 0.000 2.790 69 H HA 0.623 5.178 4.556 -0.001 0.000 0.232 69 H C -0.696 174.662 175.328 0.051 0.000 1.313 69 H CA -0.367 55.703 56.048 0.037 0.000 1.011 69 H CB 0.311 30.089 29.762 0.026 0.000 2.105 69 H HN 0.274 nan 8.280 nan 0.000 0.580 70 S N 0.590 116.381 115.700 0.151 0.000 2.588 70 S HA 0.378 4.847 4.470 -0.001 0.000 0.269 70 S C -2.822 171.881 174.600 0.171 0.000 1.157 70 S CA -1.132 57.157 58.200 0.148 0.000 0.824 70 S CB 2.559 65.863 63.200 0.174 0.000 1.126 70 S HN -0.027 nan 8.310 nan 0.000 0.464 71 P HA 0.158 nan 4.420 nan 0.000 0.264 71 P C -0.429 177.087 177.300 0.360 0.000 1.193 71 P CA 0.042 63.251 63.100 0.181 0.000 0.763 71 P CB 0.179 31.946 31.700 0.113 0.000 0.810 72 D N 1.208 121.738 120.400 0.215 0.000 2.342 72 D HA 0.049 4.688 4.640 -0.001 0.000 0.221 72 D C 0.117 176.497 176.300 0.133 0.000 1.101 72 D CA 0.285 54.347 54.000 0.103 0.000 0.837 72 D CB 0.045 40.803 40.800 -0.070 0.000 0.938 72 D HN 0.325 nan 8.370 nan 0.000 0.508 73 Q N -0.140 119.841 119.800 0.301 0.000 2.352 73 Q HA 0.490 4.829 4.340 -0.001 0.000 0.270 73 Q C -1.625 174.502 176.000 0.212 0.000 1.006 73 Q CA -0.903 55.050 55.803 0.250 0.000 0.880 73 Q CB 3.229 32.020 28.738 0.088 0.000 1.392 73 Q HN 0.087 nan 8.270 nan 0.000 0.401 74 V N -1.553 118.474 119.914 0.188 0.000 3.078 74 V HA 0.729 4.848 4.120 -0.001 0.000 0.311 74 V C -0.549 175.569 176.094 0.039 0.000 1.138 74 V CA -0.857 61.480 62.300 0.063 0.000 1.007 74 V CB 2.190 33.991 31.823 -0.036 0.000 1.045 74 V HN 0.646 nan 8.190 nan 0.000 0.432 75 S N 1.431 117.135 115.700 0.007 0.000 2.422 75 S HA 0.752 5.222 4.470 -0.001 0.000 0.308 75 S C -0.358 174.241 174.600 -0.002 0.000 1.097 75 S CA -0.437 57.765 58.200 0.003 0.000 1.099 75 S CB 1.102 64.299 63.200 -0.004 0.000 0.976 75 S HN 0.714 nan 8.310 nan 0.000 0.471 76 V N 5.448 125.364 119.914 0.003 0.000 2.680 76 V HA 0.457 4.577 4.120 -0.001 0.000 0.309 76 V C -2.517 173.571 176.094 -0.009 0.000 1.052 76 V CA -2.515 59.785 62.300 0.001 0.000 0.908 76 V CB 1.792 33.623 31.823 0.013 0.000 1.001 76 V HN 0.538 nan 8.190 nan 0.000 0.431 77 P HA 0.213 nan 4.420 nan 0.000 0.271 77 P C 1.228 178.494 177.300 -0.058 0.000 1.226 77 P CA -0.147 62.935 63.100 -0.030 0.000 0.765 77 P CB 0.351 32.041 31.700 -0.017 0.000 0.835 78 I N 1.343 121.834 120.570 -0.131 0.000 2.399 78 I HA -0.279 3.890 4.170 -0.001 0.000 0.254 78 I C 1.476 177.529 176.117 -0.106 0.000 1.146 78 I CA 2.084 63.269 61.300 -0.192 0.000 1.412 78 I CB -1.016 36.722 38.000 -0.437 0.000 1.076 78 I HN 0.222 nan 8.210 nan 0.000 0.432 79 S N 0.111 115.767 115.700 -0.074 0.000 2.507 79 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 79 S C 1.708 176.303 174.600 -0.008 0.000 0.988 79 S CA 0.977 59.153 58.200 -0.041 0.000 0.944 79 S CB -0.404 62.777 63.200 -0.031 0.000 0.762 79 S HN 0.544 nan 8.310 nan 0.000 0.526 80 S N 0.574 116.276 115.700 0.003 0.000 2.535 80 S HA 0.446 4.915 4.470 -0.001 0.000 0.214 80 S C 0.316 174.956 174.600 0.067 0.000 0.980 80 S CA -0.274 57.944 58.200 0.031 0.000 0.907 80 S CB -0.079 63.138 63.200 0.029 0.000 0.790 80 S HN 0.412 nan 8.310 nan 0.000 0.510 81 L N -0.297 120.970 121.223 0.074 0.000 2.303 81 L HA 0.573 4.912 4.340 -0.001 0.000 0.266 81 L C -0.703 176.278 176.870 0.184 0.000 1.011 81 L CA -1.074 53.861 54.840 0.158 0.000 0.818 81 L CB 1.067 43.234 42.059 0.180 0.000 1.326 81 L HN 0.315 nan 8.230 nan 0.000 0.435 82 W N 1.771 123.137 121.300 0.110 0.000 2.316 82 W HA 0.601 5.261 4.660 -0.000 0.000 0.311 82 W C -1.380 175.150 176.519 0.019 0.000 1.217 82 W CA -0.364 57.004 57.345 0.038 0.000 1.199 82 W CB 0.966 30.433 29.460 0.012 0.000 1.202 82 W HN 0.054 nan 8.180 nan 0.000 0.528 83 V N 8.431 127.700 119.914 -1.075 0.000 2.656 83 V HA 0.373 4.492 4.120 -0.001 0.000 0.307 83 V C -1.916 173.106 176.094 -1.786 0.000 1.051 83 V CA -2.281 59.283 62.300 -1.226 0.000 0.893 83 V CB 1.924 33.432 31.823 -0.526 0.000 0.999 83 V HN 0.479 nan 8.190 nan 0.000 0.426 84 P HA 0.090 nan 4.420 nan 0.000 0.264 84 P C -0.426 176.605 177.300 -0.447 0.000 1.193 84 P CA -0.102 62.382 63.100 -1.026 0.000 0.763 84 P CB 0.261 31.568 31.700 -0.654 0.000 0.810 85 D N 4.444 124.744 120.400 -0.166 0.000 2.801 85 D HA 0.020 4.659 4.640 -0.001 0.000 0.232 85 D C -0.165 176.218 176.300 0.138 0.000 1.128 85 D CA 0.055 54.064 54.000 0.016 0.000 1.003 85 D CB -0.535 40.356 40.800 0.153 0.000 1.110 85 D HN 0.254 nan 8.370 nan 0.000 0.477 86 L N 0.363 121.634 121.223 0.079 0.000 2.417 86 L HA 0.557 4.897 4.340 -0.001 0.000 0.268 86 L C 0.593 177.563 176.870 0.166 0.000 1.158 86 L CA -0.512 54.418 54.840 0.149 0.000 0.819 86 L CB 1.033 43.149 42.059 0.095 0.000 1.112 86 L HN 0.299 nan 8.230 nan 0.000 0.458 87 A N 1.720 124.683 122.820 0.239 0.000 2.572 87 A HA 0.791 5.111 4.320 -0.001 0.000 0.295 87 A C -0.912 176.810 177.584 0.231 0.000 1.072 87 A CA -0.539 51.625 52.037 0.211 0.000 0.691 87 A CB 1.548 20.642 19.000 0.158 0.000 1.291 87 A HN 0.720 nan 8.150 nan 0.000 0.404 88 A N 0.897 123.850 122.820 0.222 0.000 2.310 88 A HA 0.544 4.864 4.320 -0.001 0.000 0.300 88 A C 0.338 178.146 177.584 0.373 0.000 1.269 88 A CA -0.380 51.810 52.037 0.255 0.000 0.909 88 A CB -0.625 18.654 19.000 0.466 0.000 1.144 88 A HN 0.872 nan 8.150 nan 0.000 0.540 89 Y N 2.096 122.548 120.300 0.253 0.000 2.207 89 Y HA -0.220 4.330 4.550 -0.001 0.000 0.287 89 Y C 2.004 178.030 175.900 0.211 0.000 1.156 89 Y CA 1.072 59.335 58.100 0.271 0.000 1.182 89 Y CB 0.037 38.653 38.460 0.260 0.000 0.979 89 Y HN 0.853 nan 8.280 nan 0.000 0.521 90 N N 0.748 119.675 118.700 0.377 0.000 2.327 90 N HA 0.172 4.911 4.740 -0.001 0.000 0.231 90 N C -0.330 175.362 175.510 0.303 0.000 1.130 90 N CA 0.149 53.378 53.050 0.299 0.000 0.845 90 N CB 0.020 38.660 38.487 0.255 0.000 1.073 90 N HN 0.033 nan 8.380 nan 0.000 0.496 91 A N 1.093 124.048 122.820 0.225 0.000 2.316 91 A HA 0.510 4.830 4.320 -0.001 0.000 0.284 91 A C 1.014 178.549 177.584 -0.081 0.000 1.115 91 A CA -0.792 51.204 52.037 -0.068 0.000 0.812 91 A CB 0.159 19.072 19.000 -0.146 0.000 1.064 91 A HN 0.482 nan 8.150 nan 0.000 0.489 92 I N -0.286 120.187 120.570 -0.161 0.000 3.936 92 I HA 0.354 4.523 4.170 -0.001 0.000 0.330 92 I C 0.113 176.163 176.117 -0.113 0.000 1.509 92 I CA 0.130 61.375 61.300 -0.092 0.000 1.126 92 I CB -0.174 37.797 38.000 -0.047 0.000 1.115 92 I HN 0.445 nan 8.210 nan 0.000 0.424 93 S N 0.890 116.494 115.700 -0.161 0.000 2.537 93 S HA 0.443 4.912 4.470 -0.001 0.000 0.271 93 S C -0.690 173.827 174.600 -0.138 0.000 1.148 93 S CA -0.965 57.155 58.200 -0.133 0.000 0.868 93 S CB 1.894 65.015 63.200 -0.132 0.000 1.115 93 S HN 0.358 nan 8.310 nan 0.000 0.461 94 K N 1.205 121.544 120.400 -0.102 0.000 2.258 94 K HA 0.383 4.703 4.320 -0.001 0.000 0.264 94 K C -2.556 173.998 176.600 -0.078 0.000 1.007 94 K CA -1.325 54.908 56.287 -0.090 0.000 0.941 94 K CB -0.444 32.010 32.500 -0.076 0.000 0.966 94 K HN 0.466 nan 8.250 nan 0.000 0.480 95 P HA -0.021 nan 4.420 nan 0.000 0.267 95 P C -0.953 176.320 177.300 -0.045 0.000 1.205 95 P CA 0.238 63.316 63.100 -0.038 0.000 0.765 95 P CB 0.595 32.294 31.700 -0.002 0.000 0.828 96 E N 2.785 122.953 120.200 -0.053 0.000 2.035 96 E HA 0.237 4.587 4.350 -0.001 0.000 0.271 96 E C -0.690 175.875 176.600 -0.057 0.000 0.953 96 E CA -0.748 55.624 56.400 -0.045 0.000 0.777 96 E CB 0.583 30.261 29.700 -0.037 0.000 1.104 96 E HN 0.175 nan 8.360 nan 0.000 0.408 97 V N 7.158 127.047 119.914 -0.042 0.000 2.415 97 V HA -0.004 4.115 4.120 -0.001 0.000 0.267 97 V C 1.362 177.436 176.094 -0.033 0.000 1.042 97 V CA 0.215 62.488 62.300 -0.044 0.000 1.000 97 V CB 0.584 32.405 31.823 -0.003 0.000 1.015 97 V HN 0.793 nan 8.190 nan 0.000 0.478 98 L N 3.719 124.916 121.223 -0.043 0.000 2.179 98 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 98 L C 1.468 178.324 176.870 -0.024 0.000 1.096 98 L CA 0.735 55.560 54.840 -0.025 0.000 0.779 98 L CB -0.433 41.617 42.059 -0.014 0.000 0.922 98 L HN 0.814 nan 8.230 nan 0.000 0.443 99 T N -2.929 111.601 114.554 -0.041 0.000 2.927 99 T HA 0.447 4.796 4.350 -0.001 0.000 0.281 99 T C -2.470 172.221 174.700 -0.015 0.000 0.998 99 T CA -2.045 60.027 62.100 -0.046 0.000 1.019 99 T CB 1.008 69.814 68.868 -0.103 0.000 1.061 99 T HN -0.233 nan 8.240 nan 0.000 0.518 100 P HA 0.091 nan 4.420 nan 0.000 0.262 100 P C -0.167 177.173 177.300 0.066 0.000 1.182 100 P CA 0.032 63.140 63.100 0.014 0.000 0.761 100 P CB 0.152 31.851 31.700 -0.002 0.000 0.795 101 Q N 2.677 122.523 119.800 0.077 0.000 3.223 101 Q HA 0.158 4.497 4.340 -0.001 0.000 0.299 101 Q C -0.325 175.713 176.000 0.063 0.000 1.385 101 Q CA 0.112 55.994 55.803 0.132 0.000 0.942 101 Q CB -0.360 28.414 28.738 0.061 0.000 1.748 101 Q HN 0.437 nan 8.270 nan 0.000 0.523 102 L N 0.323 121.623 121.223 0.128 0.000 2.329 102 L HA 0.729 5.069 4.340 -0.001 0.000 0.279 102 L C -0.061 176.888 176.870 0.133 0.000 1.014 102 L CA -0.834 54.044 54.840 0.062 0.000 0.814 102 L CB 1.557 43.636 42.059 0.033 0.000 1.257 102 L HN 0.259 nan 8.230 nan 0.000 0.424 103 A N 2.844 125.690 122.820 0.044 0.000 2.352 103 A HA 0.885 5.204 4.320 -0.001 0.000 0.299 103 A C -0.755 176.845 177.584 0.027 0.000 1.160 103 A CA -0.574 51.512 52.037 0.082 0.000 0.933 103 A CB 1.343 20.334 19.000 -0.015 0.000 1.387 103 A HN 0.646 nan 8.150 nan 0.000 0.487 104 R N -0.713 119.782 120.500 -0.007 0.000 2.483 104 R HA 0.552 4.891 4.340 -0.001 0.000 0.303 104 R C -1.793 174.488 176.300 -0.031 0.000 0.987 104 R CA -0.221 55.871 56.100 -0.013 0.000 0.881 104 R CB 1.464 31.746 30.300 -0.029 0.000 1.177 104 R HN 0.448 nan 8.270 nan 0.000 0.451 105 V N 4.998 124.939 119.914 0.044 0.000 2.394 105 V HA 0.458 4.578 4.120 -0.001 0.000 0.282 105 V C -0.191 176.003 176.094 0.167 0.000 1.031 105 V CA -0.782 61.573 62.300 0.093 0.000 0.881 105 V CB 1.777 33.717 31.823 0.195 0.000 0.982 105 V HN 0.446 nan 8.190 nan 0.000 0.451 106 V N 4.113 124.021 119.914 -0.008 0.000 2.532 106 V HA 0.220 4.340 4.120 -0.001 0.000 0.295 106 V C 1.482 177.226 176.094 -0.583 0.000 1.041 106 V CA 0.326 62.523 62.300 -0.171 0.000 0.926 106 V CB 1.686 33.406 31.823 -0.172 0.000 0.992 106 V HN 1.073 nan 8.190 nan 0.000 0.457 107 S N 2.134 117.135 115.700 -1.164 0.000 2.444 107 S HA -0.240 4.230 4.470 -0.001 0.000 0.244 107 S C 1.090 175.114 174.600 -0.960 0.000 1.025 107 S CA 1.800 58.781 58.200 -2.032 0.000 0.995 107 S CB -0.491 61.714 63.200 -1.659 0.000 0.781 107 S HN 0.975 nan 8.310 nan 0.000 0.496 108 D N -0.123 119.959 120.400 -0.530 0.000 2.336 108 D HA 0.299 4.939 4.640 -0.001 0.000 0.228 108 D C 1.349 177.536 176.300 -0.189 0.000 1.120 108 D CA 0.453 54.275 54.000 -0.297 0.000 0.839 108 D CB -0.497 40.175 40.800 -0.213 0.000 0.932 108 D HN 0.622 nan 8.370 nan 0.000 0.509 109 G N -0.149 108.541 108.800 -0.182 0.000 2.195 109 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.246 109 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.246 109 G C 0.123 174.981 174.900 -0.069 0.000 0.984 109 G CA -0.146 44.917 45.100 -0.062 0.000 0.633 109 G HN 0.354 nan 8.290 nan 0.000 0.525 110 E N 0.181 120.309 120.200 -0.120 0.000 2.392 110 E HA 0.477 4.827 4.350 -0.001 0.000 0.264 110 E C 0.124 176.597 176.600 -0.211 0.000 1.024 110 E CA 0.114 56.425 56.400 -0.147 0.000 0.903 110 E CB 1.682 31.300 29.700 -0.135 0.000 0.963 110 E HN 0.337 nan 8.360 nan 0.000 0.432 111 V N 4.093 123.769 119.914 -0.396 0.000 2.709 111 V HA 0.405 4.524 4.120 -0.001 0.000 0.308 111 V C -0.613 175.066 176.094 -0.693 0.000 1.062 111 V CA -0.844 61.107 62.300 -0.582 0.000 0.901 111 V CB 1.726 32.994 31.823 -0.926 0.000 1.003 111 V HN 0.398 nan 8.190 nan 0.000 0.425 112 L N 4.489 125.456 121.223 -0.427 0.000 2.386 112 L HA 0.630 4.969 4.340 -0.001 0.000 0.271 112 L C -1.241 175.578 176.870 -0.086 0.000 0.993 112 L CA -0.475 54.203 54.840 -0.270 0.000 0.819 112 L CB 1.914 43.890 42.059 -0.139 0.000 1.294 112 L HN 0.657 nan 8.230 nan 0.000 0.414 113 Y N 3.572 123.790 120.300 -0.137 0.000 2.322 113 Y HA 0.636 5.185 4.550 -0.001 0.000 0.324 113 Y C -1.083 174.821 175.900 0.007 0.000 1.027 113 Y CA -1.382 56.709 58.100 -0.014 0.000 1.179 113 Y CB 1.816 40.367 38.460 0.151 0.000 1.136 113 Y HN 0.595 nan 8.280 nan 0.000 0.449 114 M N 9.478 128.847 119.600 -0.386 0.000 2.634 114 M HA 0.316 4.796 4.480 -0.001 0.000 0.211 114 M C -2.682 173.293 176.300 -0.543 0.000 1.019 114 M CA -1.546 53.507 55.300 -0.412 0.000 0.834 114 M CB 0.986 33.398 32.600 -0.312 0.000 1.376 114 M HN 0.347 nan 8.290 nan 0.000 0.465 115 P HA 0.197 nan 4.420 nan 0.000 0.284 115 P C -0.544 176.580 177.300 -0.293 0.000 1.253 115 P CA -0.260 62.541 63.100 -0.499 0.000 0.800 115 P CB 1.630 32.994 31.700 -0.561 0.000 0.961 116 S N 2.405 117.988 115.700 -0.195 0.000 2.513 116 S HA 0.524 4.994 4.470 -0.001 0.000 0.276 116 S C -0.176 174.317 174.600 -0.177 0.000 1.254 116 S CA -0.622 57.557 58.200 -0.035 0.000 1.053 116 S CB -0.502 62.755 63.200 0.095 0.000 0.958 116 S HN 0.266 nan 8.310 nan 0.000 0.491 117 I N 3.902 124.240 120.570 -0.386 0.000 2.647 117 I HA 0.518 4.688 4.170 -0.001 0.000 0.295 117 I C -0.152 175.721 176.117 -0.406 0.000 1.078 117 I CA -0.855 60.158 61.300 -0.478 0.000 1.048 117 I CB 2.319 39.883 38.000 -0.727 0.000 1.239 117 I HN 0.519 nan 8.210 nan 0.000 0.421 118 R N 4.785 125.192 120.500 -0.155 0.000 2.437 118 R HA 0.606 4.946 4.340 -0.001 0.000 0.310 118 R C -1.251 175.063 176.300 0.023 0.000 0.955 118 R CA -0.343 55.755 56.100 -0.003 0.000 0.851 118 R CB 1.771 32.077 30.300 0.009 0.000 1.161 118 R HN 0.748 nan 8.270 nan 0.000 0.446 119 Q N 2.576 122.451 119.800 0.125 0.000 2.482 119 Q HA 0.350 4.689 4.340 -0.001 0.000 0.286 119 Q C -1.673 174.191 176.000 -0.226 0.000 1.007 119 Q CA -1.002 54.756 55.803 -0.074 0.000 0.801 119 Q CB 2.185 30.881 28.738 -0.070 0.000 1.455 119 Q HN 0.603 nan 8.270 nan 0.000 0.398 120 R N 1.624 121.863 120.500 -0.435 0.000 2.532 120 R HA 0.633 4.972 4.340 -0.001 0.000 0.295 120 R C -1.550 174.368 176.300 -0.636 0.000 0.968 120 R CA -0.077 55.829 56.100 -0.324 0.000 0.916 120 R CB 0.769 30.983 30.300 -0.143 0.000 1.124 120 R HN 0.440 nan 8.270 nan 0.000 0.463 121 F N 0.588 120.558 119.950 0.035 0.000 2.577 121 F HA 0.358 4.885 4.527 -0.001 0.000 0.318 121 F C 0.126 175.941 175.800 0.024 0.000 1.065 121 F CA -0.849 57.169 58.000 0.030 0.000 0.929 121 F CB 2.451 41.459 39.000 0.013 0.000 1.237 121 F HN 0.361 nan 8.300 nan 0.000 0.468 122 S N 2.257 118.086 115.700 0.214 0.000 2.488 122 S HA 0.662 5.132 4.470 -0.001 0.000 0.310 122 S C -0.669 174.012 174.600 0.134 0.000 1.093 122 S CA -0.424 57.857 58.200 0.135 0.000 1.129 122 S CB -0.668 62.592 63.200 0.100 0.000 0.989 122 S HN 0.777 nan 8.310 nan 0.000 0.479 123 c N 2.005 120.673 118.600 0.113 0.000 3.336 123 c HA 0.650 5.220 4.570 -0.001 0.000 0.352 123 c C -0.288 173.842 174.090 0.067 0.000 1.567 123 c CA -1.022 55.355 56.329 0.081 0.000 1.328 123 c CB 0.608 43.153 42.510 0.058 0.000 1.922 123 c HN 0.569 nan 8.230 nan 0.000 0.439 124 D N 0.774 121.204 120.400 0.050 0.000 2.346 124 D HA 0.284 4.924 4.640 -0.001 0.000 0.267 124 D C 0.815 177.146 176.300 0.052 0.000 1.320 124 D CA 0.222 54.245 54.000 0.039 0.000 0.951 124 D CB 0.733 41.545 40.800 0.021 0.000 1.079 124 D HN 0.454 nan 8.370 nan 0.000 0.509 125 V N 2.502 122.448 119.914 0.053 0.000 3.621 125 V HA -0.002 4.118 4.120 -0.001 0.000 0.285 125 V C 0.981 177.068 176.094 -0.012 0.000 1.346 125 V CA 0.044 62.378 62.300 0.057 0.000 1.104 125 V CB -0.578 31.298 31.823 0.088 0.000 0.913 125 V HN 0.577 nan 8.190 nan 0.000 0.432 126 S N 1.252 116.945 115.700 -0.013 0.000 2.549 126 S HA 0.450 4.920 4.470 -0.001 0.000 0.283 126 S C 1.304 175.866 174.600 -0.063 0.000 1.320 126 S CA 0.518 58.702 58.200 -0.027 0.000 1.058 126 S CB 0.869 64.061 63.200 -0.014 0.000 0.882 126 S HN 1.259 nan 8.310 nan 0.000 0.498 127 G N 1.235 109.995 108.800 -0.067 0.000 2.176 127 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 127 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 127 G C 0.632 175.445 174.900 -0.144 0.000 0.979 127 G CA 0.139 45.187 45.100 -0.087 0.000 0.641 127 G HN 1.453 nan 8.290 nan 0.000 0.530 128 V N 0.615 120.414 119.914 -0.191 0.000 2.660 128 V HA -0.039 4.081 4.120 -0.001 0.000 0.257 128 V C 1.329 177.334 176.094 -0.148 0.000 1.088 128 V CA 2.726 64.838 62.300 -0.314 0.000 1.106 128 V CB -0.116 31.527 31.823 -0.299 0.000 0.686 128 V HN 0.436 nan 8.190 nan 0.000 0.481 129 D N 0.755 121.112 120.400 -0.072 0.000 2.738 129 D HA 0.212 4.851 4.640 -0.001 0.000 0.246 129 D C 0.560 176.834 176.300 -0.044 0.000 1.270 129 D CA 0.635 54.614 54.000 -0.035 0.000 0.833 129 D CB 0.379 41.175 40.800 -0.007 0.000 1.040 129 D HN 0.724 nan 8.370 nan 0.000 0.487 130 T N -3.858 110.658 114.554 -0.064 0.000 2.888 130 T HA 0.311 4.661 4.350 -0.001 0.000 0.288 130 T C 1.122 175.788 174.700 -0.056 0.000 1.063 130 T CA -0.692 61.376 62.100 -0.053 0.000 1.010 130 T CB 2.681 71.517 68.868 -0.053 0.000 1.214 130 T HN -0.174 nan 8.240 nan 0.000 0.533 131 E N 0.433 120.606 120.200 -0.044 0.000 2.106 131 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 131 E C 1.968 178.539 176.600 -0.049 0.000 0.984 131 E CA 1.572 57.948 56.400 -0.041 0.000 0.806 131 E CB -0.211 29.470 29.700 -0.031 0.000 0.750 131 E HN 0.720 nan 8.360 nan 0.000 0.458 132 S N -0.635 115.032 115.700 -0.054 0.000 2.562 132 S HA 0.205 4.675 4.470 -0.001 0.000 0.221 132 S C 1.227 175.776 174.600 -0.086 0.000 0.975 132 S CA 0.213 58.378 58.200 -0.059 0.000 0.918 132 S CB -0.276 62.894 63.200 -0.050 0.000 0.772 132 S HN 0.537 nan 8.310 nan 0.000 0.531 133 G N 1.426 110.160 108.800 -0.109 0.000 2.601 133 G HA2 0.114 4.073 3.960 -0.001 0.000 0.261 133 G HA3 0.114 4.073 3.960 -0.001 0.000 0.261 133 G C -0.038 174.732 174.900 -0.217 0.000 1.289 133 G CA -0.189 44.800 45.100 -0.185 0.000 0.920 133 G HN 1.530 nan 8.290 nan 0.000 0.571 134 A N -1.895 120.713 122.820 -0.354 0.000 2.386 134 A HA 0.892 5.212 4.320 -0.001 0.000 0.308 134 A C -0.038 177.467 177.584 -0.131 0.000 1.128 134 A CA 0.590 52.466 52.037 -0.269 0.000 0.789 134 A CB 1.858 20.631 19.000 -0.379 0.000 1.325 134 A HN 1.510 nan 8.150 nan 0.000 0.437 135 T N 1.078 115.609 114.554 -0.039 0.000 2.934 135 T HA 0.345 4.694 4.350 -0.001 0.000 0.328 135 T C -0.832 173.881 174.700 0.021 0.000 1.068 135 T CA -0.163 61.938 62.100 0.001 0.000 1.018 135 T CB 0.252 69.105 68.868 -0.026 0.000 1.009 135 T HN 0.801 nan 8.240 nan 0.000 0.471 136 c N 5.413 124.038 118.600 0.042 0.000 2.307 136 c HA 0.622 5.192 4.570 -0.001 0.000 0.340 136 c C 0.144 174.174 174.090 -0.100 0.000 1.275 136 c CA -0.701 55.619 56.329 -0.016 0.000 1.811 136 c CB -0.665 41.818 42.510 -0.045 0.000 2.372 136 c HN 0.835 nan 8.230 nan 0.000 0.531 137 R N 5.587 126.040 120.500 -0.077 0.000 2.445 137 R HA 0.669 5.009 4.340 -0.001 0.000 0.308 137 R C -1.113 175.115 176.300 -0.120 0.000 0.961 137 R CA -0.414 55.633 56.100 -0.090 0.000 0.862 137 R CB 1.444 31.720 30.300 -0.040 0.000 1.144 137 R HN 0.685 nan 8.270 nan 0.000 0.447 138 I N 2.656 123.118 120.570 -0.181 0.000 2.389 138 I HA 0.303 4.473 4.170 -0.001 0.000 0.288 138 I C -0.112 175.912 176.117 -0.155 0.000 0.999 138 I CA -0.658 60.495 61.300 -0.244 0.000 1.129 138 I CB 1.726 39.416 38.000 -0.516 0.000 1.288 138 I HN 0.301 nan 8.210 nan 0.000 0.444 139 K N 7.326 127.668 120.400 -0.097 0.000 2.240 139 K HA 0.675 4.994 4.320 -0.001 0.000 0.271 139 K C -0.957 175.436 176.600 -0.345 0.000 1.018 139 K CA -0.444 55.741 56.287 -0.170 0.000 0.874 139 K CB 1.793 34.245 32.500 -0.079 0.000 1.098 139 K HN 0.494 nan 8.250 nan 0.000 0.458 140 I N 1.219 121.590 120.570 -0.332 0.000 2.689 140 I HA 0.616 4.785 4.170 -0.001 0.000 0.299 140 I C 0.246 176.203 176.117 -0.266 0.000 1.059 140 I CA -0.725 60.404 61.300 -0.286 0.000 1.055 140 I CB 2.367 40.313 38.000 -0.089 0.000 1.243 140 I HN 0.763 nan 8.210 nan 0.000 0.425 141 G N 2.049 110.762 108.800 -0.146 0.000 2.349 141 G HA2 0.257 4.217 3.960 -0.001 0.000 0.294 141 G HA3 0.257 4.217 3.960 -0.001 0.000 0.294 141 G C -1.487 173.584 174.900 0.286 0.000 1.380 141 G CA -0.576 44.568 45.100 0.073 0.000 0.811 141 G HN 0.519 nan 8.290 nan 0.000 0.519 142 S N -0.734 115.168 115.700 0.336 0.000 2.560 142 S HA 0.177 4.646 4.470 -0.001 0.000 0.284 142 S C 0.812 175.722 174.600 0.517 0.000 1.327 142 S CA 0.191 58.631 58.200 0.399 0.000 1.055 142 S CB 0.307 63.740 63.200 0.389 0.000 0.868 142 S HN 0.610 nan 8.310 nan 0.000 0.506 143 W N 3.381 124.837 121.300 0.260 0.000 2.630 143 W HA -0.002 4.658 4.660 -0.000 0.000 0.271 143 W C 1.537 178.092 176.519 0.060 0.000 1.244 143 W CA 1.146 58.579 57.345 0.146 0.000 1.353 143 W CB -0.170 29.346 29.460 0.093 0.000 1.080 143 W HN 0.916 nan 8.180 nan 0.000 0.594 144 T N -3.718 110.937 114.554 0.168 0.000 2.954 144 T HA 0.154 4.504 4.350 -0.001 0.000 0.252 144 T C -0.293 174.449 174.700 0.069 0.000 0.983 144 T CA 0.016 62.128 62.100 0.020 0.000 0.941 144 T CB -0.156 68.676 68.868 -0.060 0.000 1.141 144 T HN -0.104 nan 8.240 nan 0.000 0.500 145 H N 2.692 121.923 119.070 0.267 0.000 2.562 145 H HA 0.524 5.080 4.556 -0.001 0.000 0.314 145 H C 0.197 175.487 175.328 -0.063 0.000 1.079 145 H CA -0.545 55.530 56.048 0.046 0.000 1.349 145 H CB 0.565 30.352 29.762 0.041 0.000 1.432 145 H HN 0.577 nan 8.280 nan 0.000 0.479 146 H N -0.565 118.356 119.070 -0.249 0.000 2.499 146 H HA 0.226 4.782 4.556 -0.001 0.000 0.352 146 H C 1.345 176.532 175.328 -0.235 0.000 1.237 146 H CA -0.554 55.087 56.048 -0.678 0.000 1.343 146 H CB 0.583 29.784 29.762 -0.936 0.000 1.578 146 H HN 0.585 nan 8.280 nan 0.000 0.577 147 S N 0.968 116.684 115.700 0.028 0.000 2.406 147 S HA -0.394 4.076 4.470 -0.001 0.000 0.242 147 S C 1.823 176.490 174.600 0.111 0.000 1.079 147 S CA 1.766 60.007 58.200 0.069 0.000 1.133 147 S CB -0.682 62.536 63.200 0.030 0.000 1.005 147 S HN 0.739 nan 8.310 nan 0.000 0.443 148 R N 1.262 121.913 120.500 0.252 0.000 2.193 148 R HA 0.001 4.340 4.340 -0.001 0.000 0.229 148 R C 2.342 178.668 176.300 0.044 0.000 1.110 148 R CA 1.602 57.801 56.100 0.165 0.000 0.988 148 R CB -0.259 30.190 30.300 0.248 0.000 0.871 148 R HN 0.696 nan 8.270 nan 0.000 0.458 149 E N -0.590 119.570 120.200 -0.068 0.000 2.244 149 E HA 0.204 4.553 4.350 -0.001 0.000 0.196 149 E C 0.330 176.883 176.600 -0.079 0.000 0.939 149 E CA 0.365 56.699 56.400 -0.110 0.000 0.884 149 E CB 0.698 30.316 29.700 -0.136 0.000 0.850 149 E HN 0.092 nan 8.360 nan 0.000 0.481 150 I N 0.518 121.081 120.570 -0.011 0.000 2.769 150 I HA 0.201 4.370 4.170 -0.001 0.000 0.298 150 I C -1.128 175.029 176.117 0.066 0.000 1.128 150 I CA -0.812 60.508 61.300 0.034 0.000 1.031 150 I CB 2.376 40.435 38.000 0.099 0.000 1.235 150 I HN -0.091 nan 8.210 nan 0.000 0.423 151 S N 4.743 120.488 115.700 0.074 0.000 2.614 151 S HA 0.715 5.185 4.470 -0.001 0.000 0.288 151 S C -0.830 173.825 174.600 0.093 0.000 1.137 151 S CA -0.722 57.526 58.200 0.078 0.000 0.992 151 S CB 1.575 64.811 63.200 0.060 0.000 1.026 151 S HN 0.454 nan 8.310 nan 0.000 0.486 152 V N -0.341 119.629 119.914 0.094 0.000 2.435 152 V HA 0.827 4.947 4.120 -0.001 0.000 0.290 152 V C -1.283 174.855 176.094 0.073 0.000 1.030 152 V CA -0.563 61.793 62.300 0.092 0.000 0.881 152 V CB 0.877 32.754 31.823 0.090 0.000 0.983 152 V HN 0.874 nan 8.190 nan 0.000 0.445 153 D N 5.599 126.043 120.400 0.074 0.000 2.788 153 D HA 0.503 5.142 4.640 -0.001 0.000 0.247 153 D C -2.931 173.403 176.300 0.057 0.000 1.236 153 D CA -0.892 53.143 54.000 0.058 0.000 0.898 153 D CB 2.553 43.387 40.800 0.057 0.000 1.401 153 D HN 0.558 nan 8.370 nan 0.000 0.549 154 P HA 0.082 nan 4.420 nan 0.000 0.275 154 P C -0.315 177.010 177.300 0.041 0.000 1.227 154 P CA -0.347 62.776 63.100 0.038 0.000 0.781 154 P CB 0.623 32.338 31.700 0.024 0.000 0.906 155 T N 2.390 116.971 114.554 0.045 0.000 2.908 155 T HA 0.075 4.424 4.350 -0.001 0.000 0.301 155 T C 0.534 175.256 174.700 0.037 0.000 1.019 155 T CA 0.609 62.736 62.100 0.045 0.000 1.152 155 T CB -0.607 68.291 68.868 0.051 0.000 0.966 155 T HN 0.328 nan 8.240 nan 0.000 0.540 156 T N 5.420 119.994 114.554 0.033 0.000 2.762 156 T HA 0.447 4.796 4.350 -0.001 0.000 0.303 156 T C -0.006 174.710 174.700 0.026 0.000 0.977 156 T CA -0.701 61.415 62.100 0.026 0.000 0.961 156 T CB -0.186 68.696 68.868 0.023 0.000 0.944 156 T HN 0.809 nan 8.240 nan 0.000 0.481 157 E N 2.325 122.541 120.200 0.026 0.000 3.127 157 E HA 0.075 4.424 4.350 -0.001 0.000 0.338 157 E C -1.353 175.261 176.600 0.023 0.000 1.049 157 E CA -0.794 55.621 56.400 0.025 0.000 0.864 157 E CB 0.396 30.115 29.700 0.032 0.000 1.247 157 E HN 0.448 nan 8.360 nan 0.000 0.452 158 N N 2.475 121.185 118.700 0.017 0.000 2.406 158 N HA 0.106 4.846 4.740 -0.001 0.000 0.265 158 N C -0.988 174.529 175.510 0.012 0.000 1.203 158 N CA 0.207 53.264 53.050 0.012 0.000 0.945 158 N CB 0.785 39.276 38.487 0.006 0.000 1.165 158 N HN 0.474 nan 8.380 nan 0.000 0.485 159 S N 2.432 118.141 115.700 0.015 0.000 2.638 159 S HA 0.137 4.607 4.470 -0.001 0.000 0.302 159 S C -0.865 173.731 174.600 -0.007 0.000 1.096 159 S CA -0.887 57.320 58.200 0.012 0.000 0.953 159 S CB 1.342 64.565 63.200 0.039 0.000 1.107 159 S HN 0.552 nan 8.310 nan 0.000 0.503 160 D N 1.673 122.053 120.400 -0.033 0.000 2.368 160 D HA 0.056 4.696 4.640 -0.001 0.000 0.268 160 D C 0.445 176.717 176.300 -0.046 0.000 1.298 160 D CA 0.189 54.156 54.000 -0.055 0.000 0.938 160 D CB 0.522 41.261 40.800 -0.103 0.000 1.101 160 D HN 0.469 nan 8.370 nan 0.000 0.509 161 D N 1.419 121.801 120.400 -0.030 0.000 2.354 161 D HA -0.133 4.507 4.640 -0.001 0.000 0.216 161 D C 1.027 177.309 176.300 -0.031 0.000 0.970 161 D CA 0.859 54.847 54.000 -0.018 0.000 0.905 161 D CB 0.229 41.006 40.800 -0.038 0.000 0.903 161 D HN 0.369 nan 8.370 nan 0.000 0.508 162 S N -1.281 114.394 115.700 -0.042 0.000 2.977 162 S HA 0.142 4.612 4.470 -0.001 0.000 0.250 162 S C 0.981 175.572 174.600 -0.014 0.000 1.005 162 S CA -0.681 57.523 58.200 0.006 0.000 1.081 162 S CB 0.809 64.007 63.200 -0.002 0.000 1.018 162 S HN 0.033 nan 8.310 nan 0.000 0.539 163 E N 0.731 120.840 120.200 -0.151 0.000 2.160 163 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 163 E C 0.199 176.489 176.600 -0.517 0.000 0.991 163 E CA 1.426 57.587 56.400 -0.399 0.000 0.810 163 E CB 0.019 29.315 29.700 -0.673 0.000 0.742 163 E HN 0.811 nan 8.360 nan 0.000 0.466 164 Y N -1.782 118.501 120.300 -0.029 0.000 2.500 164 Y HA 0.194 4.743 4.550 -0.001 0.000 0.246 164 Y C -0.085 175.764 175.900 -0.085 0.000 1.146 164 Y CA -0.823 57.205 58.100 -0.121 0.000 1.230 164 Y CB 0.187 38.394 38.460 -0.421 0.000 1.214 164 Y HN -0.042 nan 8.280 nan 0.000 0.526 165 F N 1.609 121.536 119.950 -0.038 0.000 2.572 165 F HA 0.200 4.727 4.527 -0.000 0.000 0.370 165 F C 0.991 176.781 175.800 -0.016 0.000 1.103 165 F CA -0.429 57.559 58.000 -0.020 0.000 1.286 165 F CB 0.638 39.636 39.000 -0.003 0.000 1.105 165 F HN -0.160 nan 8.300 nan 0.000 0.583 166 S N 4.789 120.079 115.700 -0.685 0.000 2.537 166 S HA 0.018 4.488 4.470 -0.001 0.000 0.286 166 S C 1.081 175.350 174.600 -0.552 0.000 1.299 166 S CA -0.044 57.857 58.200 -0.498 0.000 1.067 166 S CB 0.472 63.457 63.200 -0.358 0.000 0.864 166 S HN 0.828 nan 8.310 nan 0.000 0.494 167 Q N 4.197 123.744 119.800 -0.423 0.000 2.245 167 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 167 Q C 0.619 176.400 176.000 -0.365 0.000 0.955 167 Q CA 1.353 56.923 55.803 -0.389 0.000 0.870 167 Q CB -0.382 28.062 28.738 -0.490 0.000 0.945 167 Q HN 0.882 nan 8.270 nan 0.000 0.461 168 Y N 1.772 122.011 120.300 -0.101 0.000 2.561 168 Y HA 0.112 4.662 4.550 0.001 0.000 0.291 168 Y C 1.296 177.155 175.900 -0.069 0.000 1.141 168 Y CA 0.232 58.291 58.100 -0.069 0.000 1.303 168 Y CB -0.116 38.312 38.460 -0.053 0.000 1.015 168 Y HN 0.069 nan 8.280 nan 0.000 0.547 169 S N 0.922 116.610 115.700 -0.021 0.000 2.560 169 S HA 0.016 4.485 4.470 -0.001 0.000 0.284 169 S C 1.404 176.043 174.600 0.065 0.000 1.327 169 S CA -0.556 57.660 58.200 0.028 0.000 1.055 169 S CB 0.664 63.804 63.200 -0.099 0.000 0.868 169 S HN 0.429 nan 8.310 nan 0.000 0.506 170 R N 1.978 122.492 120.500 0.023 0.000 2.285 170 R HA 0.027 4.366 4.340 -0.001 0.000 0.213 170 R C -0.295 175.719 176.300 -0.476 0.000 1.068 170 R CA 0.774 56.708 56.100 -0.276 0.000 1.004 170 R CB -0.182 29.829 30.300 -0.481 0.000 0.873 170 R HN 0.542 nan 8.270 nan 0.000 0.467 171 F N 0.167 120.248 119.950 0.218 0.000 2.585 171 F HA 0.314 4.841 4.527 -0.000 0.000 0.350 171 F C 0.287 176.325 175.800 0.398 0.000 1.074 171 F CA -1.264 56.916 58.000 0.299 0.000 1.032 171 F CB 0.975 40.238 39.000 0.438 0.000 1.330 171 F HN -0.116 nan 8.300 nan 0.000 0.495 172 E N -0.169 120.333 120.200 0.504 0.000 2.390 172 E HA 0.581 4.931 4.350 -0.001 0.000 0.277 172 E C -1.792 174.827 176.600 0.031 0.000 0.939 172 E CA -0.804 55.788 56.400 0.320 0.000 0.769 172 E CB 2.290 32.104 29.700 0.190 0.000 1.251 172 E HN 0.500 nan 8.360 nan 0.000 0.450 173 I N 3.170 123.587 120.570 -0.254 0.000 2.331 173 I HA 0.134 4.303 4.170 -0.001 0.000 0.292 173 I C 0.989 177.023 176.117 -0.137 0.000 0.998 173 I CA -0.564 60.557 61.300 -0.299 0.000 1.267 173 I CB 0.972 38.640 38.000 -0.552 0.000 1.386 173 I HN 0.584 nan 8.210 nan 0.000 0.476 174 L N 3.814 124.982 121.223 -0.092 0.000 2.102 174 L HA 0.148 4.488 4.340 -0.001 0.000 0.202 174 L C 0.296 177.123 176.870 -0.072 0.000 1.076 174 L CA 1.052 55.853 54.840 -0.066 0.000 0.761 174 L CB -0.053 41.973 42.059 -0.055 0.000 0.921 174 L HN 0.678 nan 8.230 nan 0.000 0.444 175 D N -2.478 117.871 120.400 -0.086 0.000 2.683 175 D HA 0.407 5.047 4.640 -0.001 0.000 0.246 175 D C -1.558 174.691 176.300 -0.084 0.000 1.238 175 D CA -0.284 53.672 54.000 -0.073 0.000 0.759 175 D CB 2.132 42.902 40.800 -0.050 0.000 1.349 175 D HN -0.283 nan 8.370 nan 0.000 0.426 176 V N 1.162 121.044 119.914 -0.054 0.000 2.638 176 V HA 0.706 4.826 4.120 -0.001 0.000 0.306 176 V C -0.484 175.606 176.094 -0.008 0.000 1.052 176 V CA -0.640 61.642 62.300 -0.031 0.000 0.885 176 V CB 1.851 33.693 31.823 0.030 0.000 0.999 176 V HN 0.758 nan 8.190 nan 0.000 0.424 177 T N 1.238 115.787 114.554 -0.009 0.000 2.892 177 T HA 0.514 4.863 4.350 -0.001 0.000 0.311 177 T C -0.646 174.054 174.700 0.000 0.000 1.033 177 T CA -0.677 61.420 62.100 -0.005 0.000 0.991 177 T CB 1.112 69.973 68.868 -0.013 0.000 0.981 177 T HN 0.587 nan 8.240 nan 0.000 0.457 178 Q N 2.867 122.672 119.800 0.007 0.000 2.441 178 Q HA 0.311 4.650 4.340 -0.001 0.000 0.234 178 Q C -0.216 175.786 176.000 0.003 0.000 1.078 178 Q CA -0.431 55.373 55.803 0.003 0.000 0.907 178 Q CB 1.113 29.855 28.738 0.007 0.000 1.269 178 Q HN 0.569 nan 8.270 nan 0.000 0.502 179 K N 2.605 123.004 120.400 -0.002 0.000 2.156 179 K HA 0.312 4.631 4.320 -0.001 0.000 0.254 179 K C -0.700 175.903 176.600 0.005 0.000 0.950 179 K CA -0.607 55.682 56.287 0.002 0.000 0.849 179 K CB 1.297 33.797 32.500 0.000 0.000 1.100 179 K HN 0.280 nan 8.250 nan 0.000 0.434 180 K N 2.057 122.464 120.400 0.012 0.000 2.126 180 K HA 0.117 4.437 4.320 -0.001 0.000 0.257 180 K C -0.766 175.846 176.600 0.020 0.000 1.007 180 K CA -0.274 56.025 56.287 0.019 0.000 0.928 180 K CB 0.711 33.226 32.500 0.025 0.000 1.013 180 K HN 0.686 nan 8.250 nan 0.000 0.473 181 N N -0.227 118.490 118.700 0.029 0.000 2.961 181 N HA 0.247 4.987 4.740 -0.001 0.000 0.245 181 N C -2.217 173.325 175.510 0.054 0.000 1.404 181 N CA -0.561 52.510 53.050 0.034 0.000 0.880 181 N CB 2.228 40.734 38.487 0.031 0.000 1.461 181 N HN 0.421 nan 8.380 nan 0.000 0.510 182 S N 0.310 116.040 115.700 0.050 0.000 2.570 182 S HA 0.844 5.313 4.470 -0.001 0.000 0.286 182 S C -1.707 172.919 174.600 0.043 0.000 1.099 182 S CA -0.417 57.819 58.200 0.061 0.000 0.913 182 S CB 1.002 64.224 63.200 0.037 0.000 1.085 182 S HN 0.340 nan 8.310 nan 0.000 0.480 183 V N 2.900 122.844 119.914 0.049 0.000 2.841 183 V HA 0.706 4.825 4.120 -0.001 0.000 0.310 183 V C -0.319 175.652 176.094 -0.206 0.000 1.090 183 V CA -0.509 61.739 62.300 -0.085 0.000 0.930 183 V CB 2.219 34.006 31.823 -0.061 0.000 1.014 183 V HN 0.997 nan 8.190 nan 0.000 0.425 184 T N 2.268 116.578 114.554 -0.407 0.000 2.864 184 T HA 0.773 5.122 4.350 -0.001 0.000 0.289 184 T C -1.646 172.611 174.700 -0.739 0.000 1.082 184 T CA -0.557 61.314 62.100 -0.382 0.000 1.009 184 T CB 1.789 70.581 68.868 -0.127 0.000 1.234 184 T HN 0.428 nan 8.240 nan 0.000 0.526 185 Y N 0.082 120.383 120.300 0.002 0.000 2.545 185 Y HA 0.412 4.962 4.550 -0.001 0.000 0.348 185 Y C 1.031 176.919 175.900 -0.020 0.000 1.002 185 Y CA -1.211 56.869 58.100 -0.033 0.000 1.039 185 Y CB 1.603 40.016 38.460 -0.079 0.000 1.271 185 Y HN 0.657 nan 8.280 nan 0.000 0.467 186 S N -0.832 114.937 115.700 0.115 0.000 3.120 186 S HA 0.051 4.521 4.470 -0.001 0.000 0.259 186 S C 0.676 175.312 174.600 0.059 0.000 1.191 186 S CA 0.298 58.535 58.200 0.061 0.000 1.257 186 S CB -1.340 61.884 63.200 0.040 0.000 0.964 186 S HN 0.831 nan 8.310 nan 0.000 0.473 187 C N -1.542 117.805 119.300 0.079 0.000 3.123 187 C HA 0.552 5.012 4.460 -0.001 0.000 0.536 187 C C 0.529 175.546 174.990 0.045 0.000 1.281 187 C CA -0.138 58.908 59.018 0.046 0.000 2.595 187 C CB -0.186 27.569 27.740 0.025 0.000 3.423 187 C HN 0.634 nan 8.230 nan 0.000 0.496 188 C N 2.390 121.738 119.300 0.079 0.000 2.634 188 C HA 0.632 5.091 4.460 -0.001 0.000 0.313 188 C C -0.910 174.120 174.990 0.068 0.000 1.198 188 C CA -0.745 58.316 59.018 0.071 0.000 1.605 188 C CB 1.622 29.421 27.740 0.097 0.000 2.196 188 C HN 0.489 nan 8.230 nan 0.000 0.486 189 P HA -0.081 nan 4.420 nan 0.000 0.215 189 P C 0.307 177.586 177.300 -0.035 0.000 1.157 189 P CA 1.305 64.398 63.100 -0.011 0.000 0.856 189 P CB -0.074 31.606 31.700 -0.033 0.000 0.786 190 E N 1.507 121.653 120.200 -0.090 0.000 2.467 190 E HA 0.217 4.566 4.350 -0.001 0.000 0.264 190 E C -0.301 176.258 176.600 -0.068 0.000 1.020 190 E CA -0.098 56.175 56.400 -0.212 0.000 0.945 190 E CB 0.478 29.866 29.700 -0.520 0.000 0.942 190 E HN 0.120 nan 8.360 nan 0.000 0.449 191 A N 2.871 125.623 122.820 -0.114 0.000 2.299 191 A HA 0.571 4.891 4.320 -0.001 0.000 0.332 191 A C -1.486 176.060 177.584 -0.064 0.000 1.131 191 A CA -0.764 51.283 52.037 0.017 0.000 0.844 191 A CB 0.790 19.791 19.000 0.002 0.000 1.251 191 A HN 0.578 nan 8.150 nan 0.000 0.486 192 Y N 0.778 121.137 120.300 0.100 0.000 2.326 192 Y HA 0.338 4.887 4.550 -0.001 0.000 0.331 192 Y C 0.428 176.418 175.900 0.150 0.000 0.962 192 Y CA -0.448 57.750 58.100 0.163 0.000 1.167 192 Y CB 1.346 39.928 38.460 0.203 0.000 1.148 192 Y HN 0.728 nan 8.280 nan 0.000 0.463 193 E N 2.416 122.748 120.200 0.220 0.000 2.392 193 E HA 0.273 4.622 4.350 -0.001 0.000 0.259 193 E C -0.848 175.868 176.600 0.193 0.000 1.108 193 E CA 0.049 56.548 56.400 0.166 0.000 0.916 193 E CB 0.740 30.509 29.700 0.114 0.000 0.989 193 E HN 0.712 nan 8.360 nan 0.000 0.432 194 D N -1.477 118.997 120.400 0.123 0.000 2.665 194 D HA 0.349 4.989 4.640 -0.001 0.000 0.287 194 D C -1.572 174.736 176.300 0.013 0.000 1.266 194 D CA -0.714 53.317 54.000 0.052 0.000 0.830 194 D CB 0.820 41.623 40.800 0.004 0.000 1.356 194 D HN 0.151 nan 8.370 nan 0.000 0.437 195 V N 0.056 119.949 119.914 -0.034 0.000 2.495 195 V HA 0.458 4.578 4.120 -0.001 0.000 0.298 195 V C -0.542 175.517 176.094 -0.057 0.000 1.031 195 V CA -0.731 61.552 62.300 -0.028 0.000 0.871 195 V CB 1.442 33.252 31.823 -0.021 0.000 0.988 195 V HN 0.640 nan 8.190 nan 0.000 0.432 196 E N 3.627 123.805 120.200 -0.037 0.000 2.092 196 E HA 0.506 4.856 4.350 -0.001 0.000 0.271 196 E C -1.436 175.138 176.600 -0.044 0.000 0.919 196 E CA -0.399 55.974 56.400 -0.044 0.000 0.760 196 E CB 1.662 31.350 29.700 -0.020 0.000 1.106 196 E HN 0.509 nan 8.360 nan 0.000 0.408 197 V N 3.731 123.606 119.914 -0.065 0.000 2.370 197 V HA 0.216 4.335 4.120 -0.001 0.000 0.279 197 V C -0.178 175.886 176.094 -0.050 0.000 1.029 197 V CA -0.646 61.633 62.300 -0.036 0.000 0.870 197 V CB 1.536 33.346 31.823 -0.022 0.000 0.984 197 V HN 0.596 nan 8.190 nan 0.000 0.451 198 S N 5.972 121.646 115.700 -0.043 0.000 2.423 198 S HA 0.469 4.939 4.470 -0.001 0.000 0.317 198 S C -0.409 174.120 174.600 -0.118 0.000 1.065 198 S CA -0.349 57.807 58.200 -0.073 0.000 1.111 198 S CB 0.791 63.962 63.200 -0.048 0.000 0.968 198 S HN 0.595 nan 8.310 nan 0.000 0.474 199 L N 4.728 125.817 121.223 -0.224 0.000 2.268 199 L HA 0.354 4.693 4.340 -0.001 0.000 0.289 199 L C 0.071 176.855 176.870 -0.145 0.000 1.064 199 L CA 0.027 54.639 54.840 -0.380 0.000 0.824 199 L CB 0.232 41.759 42.059 -0.888 0.000 1.202 199 L HN 0.611 nan 8.230 nan 0.000 0.433 200 N N 5.560 124.201 118.700 -0.098 0.000 2.521 200 N HA 0.274 5.013 4.740 -0.001 0.000 0.236 200 N C -1.319 174.204 175.510 0.023 0.000 1.067 200 N CA -0.467 52.570 53.050 -0.022 0.000 0.939 200 N CB 0.373 38.826 38.487 -0.056 0.000 1.201 200 N HN 0.483 nan 8.380 nan 0.000 0.511 201 F N 2.116 121.947 119.950 -0.199 0.000 2.593 201 F HA 0.677 5.203 4.527 -0.001 0.000 0.320 201 F C -0.666 175.108 175.800 -0.043 0.000 1.060 201 F CA -1.372 56.532 58.000 -0.160 0.000 0.940 201 F CB 1.009 39.872 39.000 -0.228 0.000 1.268 201 F HN 0.318 nan 8.300 nan 0.000 0.475 202 R N 1.283 121.710 120.500 -0.121 0.000 2.799 202 R HA 0.531 4.871 4.340 -0.001 0.000 0.270 202 R C -1.700 174.682 176.300 0.136 0.000 1.010 202 R CA -1.196 54.815 56.100 -0.148 0.000 0.916 202 R CB 1.865 32.105 30.300 -0.101 0.000 1.228 202 R HN 0.816 nan 8.270 nan 0.000 0.469 203 K N 1.883 122.349 120.400 0.109 0.000 2.339 203 K HA 0.145 4.465 4.320 -0.001 0.000 0.286 203 K C -0.750 175.824 176.600 -0.044 0.000 1.050 203 K CA -0.338 55.958 56.287 0.015 0.000 0.956 203 K CB 0.798 33.265 32.500 -0.054 0.000 0.990 203 K HN 0.466 nan 8.250 nan 0.000 0.475 204 K N 2.119 122.474 120.400 -0.074 0.000 2.447 204 K HA 0.051 4.370 4.320 -0.001 0.000 0.281 204 K C 0.218 176.785 176.600 -0.056 0.000 1.031 204 K CA 0.003 56.266 56.287 -0.040 0.000 1.019 204 K CB 0.850 33.333 32.500 -0.028 0.000 0.918 204 K HN 0.710 nan 8.250 nan 0.000 0.476 205 G N 2.128 110.908 108.800 -0.034 0.000 2.333 205 G HA2 0.034 3.994 3.960 -0.001 0.000 0.290 205 G HA3 0.034 3.994 3.960 -0.001 0.000 0.290 205 G C 0.479 175.364 174.900 -0.026 0.000 1.150 205 G CA -0.488 44.593 45.100 -0.032 0.000 0.895 205 G HN 0.735 nan 8.290 nan 0.000 0.444 206 R N 1.304 121.788 120.500 -0.028 0.000 2.241 206 R HA -0.051 4.288 4.340 -0.001 0.000 0.224 206 R C 1.332 177.623 176.300 -0.014 0.000 1.101 206 R CA 1.253 57.340 56.100 -0.021 0.000 0.995 206 R CB 0.051 30.338 30.300 -0.021 0.000 0.870 206 R HN 0.600 nan 8.270 nan 0.000 0.463 207 S N 0.000 115.691 115.700 -0.015 0.000 2.498 207 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 207 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 207 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517