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 2bqy_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKLEVSHDAD SLCVVIEISK HSNIKYELDK ESGALMVDRV LYGAQNYPAN DATA SEQUENCE YGFVPNTLGS DGDPVDALVL SDVAFQAGSV VKARLVGVLN MEDESGMDEK DATA SEQUENCE LIALPIDKID PTHSYVKDID DLSKHTLDKI KHFFETYKDL EPNKWVKVKG DATA SEQUENCE FENKESAIKV LEKAIKAYQG 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.601 176.600 0.002 0.000 1.382 4 E CA 0.000 56.403 56.400 0.005 0.000 0.976 4 E CB 0.000 29.705 29.700 0.008 0.000 0.812 5 K N 1.651 122.059 120.400 0.014 0.000 2.255 5 K HA 0.094 4.415 4.320 0.000 0.000 0.269 5 K C -1.074 175.530 176.600 0.006 0.000 1.158 5 K CA 0.694 56.988 56.287 0.010 0.000 1.155 5 K CB -0.185 32.344 32.500 0.049 0.000 0.889 5 K HN 0.038 nan 8.250 nan 0.000 0.440 6 L N 3.304 124.519 121.223 -0.014 0.000 2.588 6 L HA 0.095 4.435 4.340 0.000 0.000 0.256 6 L C 0.263 177.112 176.870 -0.035 0.000 1.083 6 L CA 0.108 54.940 54.840 -0.014 0.000 0.909 6 L CB 0.711 42.769 42.059 -0.001 0.000 1.121 6 L HN 0.744 nan 8.230 nan 0.000 0.470 7 E N 0.901 121.066 120.200 -0.058 0.000 2.067 7 E HA 0.044 4.394 4.350 0.000 0.000 0.219 7 E C -0.064 176.468 176.600 -0.112 0.000 1.054 7 E CA -0.069 56.286 56.400 -0.074 0.000 1.472 7 E CB 0.670 30.323 29.700 -0.077 0.000 3.768 7 E HN 0.010 nan 8.360 nan 0.000 1.006 8 V N 2.611 122.430 119.914 -0.157 0.000 3.202 8 V HA -0.175 3.945 4.120 0.000 0.000 0.258 8 V C 0.195 176.108 176.094 -0.301 0.000 1.750 8 V CA 1.564 63.699 62.300 -0.275 0.000 1.639 8 V CB -0.341 31.244 31.823 -0.396 0.000 0.838 8 V HN 0.451 nan 8.190 nan 0.000 0.434 9 S N 3.531 119.051 115.700 -0.299 0.000 2.502 9 S HA 0.597 5.067 4.470 0.000 0.000 0.304 9 S C -0.026 174.453 174.600 -0.202 0.000 1.097 9 S CA -0.712 57.371 58.200 -0.195 0.000 1.045 9 S CB 1.061 64.194 63.200 -0.111 0.000 1.019 9 S HN 0.814 nan 8.310 nan 0.000 0.481 10 H N 1.613 120.666 119.070 -0.029 0.000 2.674 10 H HA 0.267 4.823 4.556 0.000 0.000 0.274 10 H C -0.572 174.743 175.328 -0.022 0.000 1.121 10 H CA -0.504 55.529 56.048 -0.026 0.000 1.132 10 H CB 0.480 30.233 29.762 -0.015 0.000 1.606 10 H HN 0.537 nan 8.280 nan 0.000 0.558 11 D N 0.580 121.029 120.400 0.082 0.000 2.390 11 D HA 0.045 4.685 4.640 0.000 0.000 0.249 11 D C 1.266 177.582 176.300 0.027 0.000 1.144 11 D CA 0.136 54.161 54.000 0.042 0.000 0.880 11 D CB 1.180 41.991 40.800 0.017 0.000 1.182 11 D HN 0.334 nan 8.370 nan 0.000 0.451 12 A N 3.960 126.791 122.820 0.018 0.000 2.131 12 A HA -0.152 4.168 4.320 0.000 0.000 0.220 12 A C 1.274 178.857 177.584 -0.001 0.000 1.158 12 A CA 1.242 53.283 52.037 0.007 0.000 0.665 12 A CB -0.008 18.993 19.000 0.002 0.000 0.795 12 A HN 0.636 nan 8.150 nan 0.000 0.460 13 D N -1.846 118.552 120.400 -0.002 0.000 2.431 13 D HA 0.194 4.834 4.640 0.000 0.000 0.213 13 D C 0.265 176.556 176.300 -0.015 0.000 1.130 13 D CA 0.497 54.491 54.000 -0.009 0.000 0.834 13 D CB 0.634 41.430 40.800 -0.007 0.000 0.985 13 D HN 0.249 nan 8.370 nan 0.000 0.504 14 S N 0.910 116.601 115.700 -0.015 0.000 2.865 14 S HA 0.102 4.572 4.470 0.000 0.000 0.240 14 S C -0.383 174.197 174.600 -0.033 0.000 0.795 14 S CA -0.545 57.638 58.200 -0.027 0.000 1.073 14 S CB -0.211 62.974 63.200 -0.025 0.000 1.393 14 S HN 0.113 nan 8.310 nan 0.000 0.491 15 L N 1.737 122.946 121.223 -0.024 0.000 2.375 15 L HA 0.753 5.093 4.340 0.000 0.000 0.271 15 L C 0.436 177.267 176.870 -0.065 0.000 1.107 15 L CA -0.740 54.089 54.840 -0.020 0.000 0.806 15 L CB -0.862 41.214 42.059 0.028 0.000 1.146 15 L HN 0.467 nan 8.230 nan 0.000 0.447 16 C N 2.156 121.399 119.300 -0.096 0.000 2.365 16 C HA 0.867 5.327 4.460 0.000 0.000 0.351 16 C C 0.348 175.235 174.990 -0.172 0.000 1.240 16 C CA -0.638 58.294 59.018 -0.143 0.000 2.062 16 C CB 0.737 28.379 27.740 -0.164 0.000 2.387 16 C HN 0.673 nan 8.230 nan 0.000 0.537 17 V N 4.219 124.005 119.914 -0.214 0.000 2.495 17 V HA 0.454 4.574 4.120 0.000 0.000 0.298 17 V C -0.051 175.825 176.094 -0.363 0.000 1.031 17 V CA -0.451 61.686 62.300 -0.272 0.000 0.871 17 V CB 1.651 33.351 31.823 -0.205 0.000 0.988 17 V HN 0.838 nan 8.190 nan 0.000 0.432 18 V N 5.803 125.364 119.914 -0.588 0.000 2.353 18 V HA 0.298 4.418 4.120 0.000 0.000 0.264 18 V C 0.254 176.097 176.094 -0.418 0.000 1.049 18 V CA -0.459 61.472 62.300 -0.615 0.000 0.896 18 V CB 0.903 32.072 31.823 -1.090 0.000 1.025 18 V HN 0.568 nan 8.190 nan 0.000 0.475 19 I N 4.921 125.362 120.570 -0.215 0.000 2.587 19 I HA 0.125 4.295 4.170 0.000 0.000 0.284 19 I C 1.249 177.367 176.117 0.002 0.000 1.134 19 I CA 0.708 61.965 61.300 -0.071 0.000 1.410 19 I CB 0.261 38.260 38.000 -0.002 0.000 1.392 19 I HN 0.743 nan 8.210 nan 0.000 0.545 20 E N 5.607 125.869 120.200 0.103 0.000 2.434 20 E HA 0.313 4.663 4.350 0.000 0.000 0.207 20 E C -0.140 176.587 176.600 0.213 0.000 0.929 20 E CA 0.344 56.859 56.400 0.192 0.000 1.001 20 E CB 0.859 30.752 29.700 0.321 0.000 1.016 20 E HN 0.509 nan 8.360 nan 0.000 0.502 21 I N 1.204 121.865 120.570 0.152 0.000 2.569 21 I HA 0.159 4.329 4.170 0.000 0.000 0.290 21 I C -0.305 175.827 176.117 0.026 0.000 1.088 21 I CA -0.934 60.389 61.300 0.039 0.000 1.047 21 I CB 2.168 39.986 38.000 -0.304 0.000 1.237 21 I HN -0.105 nan 8.210 nan 0.000 0.421 22 S N 4.492 120.216 115.700 0.039 0.000 2.616 22 S HA 0.434 4.904 4.470 0.000 0.000 0.277 22 S C -0.293 174.299 174.600 -0.014 0.000 1.234 22 S CA -0.867 57.353 58.200 0.033 0.000 1.028 22 S CB 1.713 64.947 63.200 0.057 0.000 0.988 22 S HN 0.633 nan 8.310 nan 0.000 0.522 23 K N 0.803 121.157 120.400 -0.077 0.000 2.485 23 K HA -0.044 4.277 4.320 0.000 0.000 0.277 23 K C -0.046 176.457 176.600 -0.162 0.000 0.990 23 K CA 0.281 56.435 56.287 -0.223 0.000 0.994 23 K CB -0.065 32.200 32.500 -0.392 0.000 0.906 23 K HN 0.853 nan 8.250 nan 0.000 0.488 24 H N -1.098 117.979 119.070 0.011 0.000 3.641 24 H HA -0.175 4.381 4.556 0.000 0.000 0.193 24 H C -0.204 175.163 175.328 0.064 0.000 1.013 24 H CA 1.080 57.141 56.048 0.022 0.000 1.212 24 H CB -1.600 28.167 29.762 0.009 0.000 1.089 24 H HN 0.492 nan 8.280 nan 0.000 0.339 25 S N 1.280 117.079 115.700 0.164 0.000 2.586 25 S HA 0.294 4.764 4.470 0.000 0.000 0.274 25 S C 1.317 176.062 174.600 0.242 0.000 1.281 25 S CA -0.057 58.244 58.200 0.167 0.000 1.035 25 S CB 0.786 64.062 63.200 0.128 0.000 0.962 25 S HN 0.532 nan 8.310 nan 0.000 0.512 26 N N 3.841 122.663 118.700 0.203 0.000 2.203 26 N HA 0.132 4.872 4.740 0.000 0.000 0.207 26 N C -0.407 175.213 175.510 0.184 0.000 1.130 26 N CA -0.040 53.155 53.050 0.242 0.000 0.861 26 N CB -0.086 38.503 38.487 0.170 0.000 1.005 26 N HN 0.517 nan 8.380 nan 0.000 0.507 27 I N 1.157 121.778 120.570 0.085 0.000 2.330 27 I HA 0.179 4.349 4.170 0.000 0.000 0.289 27 I C 0.079 176.073 176.117 -0.205 0.000 1.001 27 I CA -0.797 60.445 61.300 -0.097 0.000 1.193 27 I CB 1.394 39.267 38.000 -0.212 0.000 1.345 27 I HN -0.070 nan 8.210 nan 0.000 0.461 28 K N 7.252 127.554 120.400 -0.163 0.000 2.267 28 K HA 0.318 4.638 4.320 0.000 0.000 0.282 28 K C -1.320 175.157 176.600 -0.205 0.000 1.078 28 K CA -0.276 55.924 56.287 -0.145 0.000 0.903 28 K CB 0.503 33.026 32.500 0.038 0.000 1.111 28 K HN 0.343 nan 8.250 nan 0.000 0.475 29 Y N 1.937 122.247 120.300 0.018 0.000 2.432 29 Y HA 0.306 4.856 4.550 0.000 0.000 0.322 29 Y C 0.059 176.012 175.900 0.088 0.000 1.246 29 Y CA -0.470 57.661 58.100 0.053 0.000 1.268 29 Y CB 1.518 40.008 38.460 0.051 0.000 1.276 29 Y HN 0.585 nan 8.280 nan 0.000 0.499 30 E N 1.588 121.950 120.200 0.270 0.000 2.291 30 E HA 0.328 4.678 4.350 0.000 0.000 0.276 30 E C -2.117 174.586 176.600 0.173 0.000 0.896 30 E CA -0.950 55.569 56.400 0.199 0.000 0.774 30 E CB 1.567 31.342 29.700 0.124 0.000 1.227 30 E HN 0.538 nan 8.360 nan 0.000 0.413 31 L N 4.133 125.467 121.223 0.186 0.000 2.290 31 L HA 0.298 4.638 4.340 0.000 0.000 0.284 31 L C -0.527 176.384 176.870 0.069 0.000 1.078 31 L CA 0.166 55.102 54.840 0.159 0.000 0.815 31 L CB 1.105 43.336 42.059 0.286 0.000 1.162 31 L HN 0.531 nan 8.230 nan 0.000 0.435 32 D N 3.386 123.822 120.400 0.061 0.000 2.483 32 D HA 0.061 4.701 4.640 0.000 0.000 0.220 32 D C 1.284 177.604 176.300 0.034 0.000 1.173 32 D CA 0.016 54.035 54.000 0.031 0.000 0.964 32 D CB 0.494 41.315 40.800 0.036 0.000 1.046 32 D HN 0.604 nan 8.370 nan 0.000 0.517 33 K N 2.653 123.064 120.400 0.019 0.000 2.163 33 K HA -0.338 3.982 4.320 0.000 0.000 0.210 33 K C 1.417 178.040 176.600 0.039 0.000 1.048 33 K CA 2.190 58.501 56.287 0.039 0.000 0.928 33 K CB 0.127 32.637 32.500 0.017 0.000 0.716 33 K HN 0.648 nan 8.250 nan 0.000 0.459 34 E N -0.705 119.512 120.200 0.028 0.000 2.047 34 E HA -0.112 4.238 4.350 0.000 0.000 0.191 34 E C 1.752 178.369 176.600 0.027 0.000 0.987 34 E CA 1.643 58.059 56.400 0.027 0.000 0.799 34 E CB -0.136 29.577 29.700 0.021 0.000 0.752 34 E HN 0.117 nan 8.360 nan 0.000 0.449 35 S N -0.522 115.195 115.700 0.028 0.000 2.486 35 S HA 0.201 4.671 4.470 0.000 0.000 0.220 35 S C 1.572 176.190 174.600 0.030 0.000 1.011 35 S CA 0.366 58.582 58.200 0.027 0.000 0.921 35 S CB 0.474 63.691 63.200 0.027 0.000 0.785 35 S HN 0.643 nan 8.310 nan 0.000 0.517 36 G N 1.565 110.388 108.800 0.039 0.000 2.162 36 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 36 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 36 G C 0.124 175.047 174.900 0.039 0.000 0.976 36 G CA 0.086 45.212 45.100 0.043 0.000 0.655 36 G HN 0.881 nan 8.290 nan 0.000 0.533 37 A N -0.116 122.729 122.820 0.041 0.000 2.366 37 A HA 0.700 5.020 4.320 0.000 0.000 0.272 37 A C 0.344 177.962 177.584 0.058 0.000 1.135 37 A CA -0.338 51.724 52.037 0.041 0.000 0.804 37 A CB 0.808 19.832 19.000 0.040 0.000 1.064 37 A HN 1.263 nan 8.150 nan 0.000 0.499 38 L N 3.324 124.576 121.223 0.047 0.000 2.385 38 L HA 0.360 4.700 4.340 0.000 0.000 0.281 38 L C -0.046 176.909 176.870 0.142 0.000 1.106 38 L CA 0.289 55.169 54.840 0.066 0.000 0.856 38 L CB 0.059 42.089 42.059 -0.048 0.000 1.186 38 L HN 0.731 nan 8.230 nan 0.000 0.453 39 M N 4.457 124.164 119.600 0.178 0.000 2.233 39 M HA 0.317 4.797 4.480 0.000 0.000 0.355 39 M C -0.500 175.942 176.300 0.236 0.000 1.191 39 M CA -0.158 55.246 55.300 0.174 0.000 1.101 39 M CB 1.499 34.165 32.600 0.110 0.000 1.592 39 M HN 0.244 nan 8.290 nan 0.000 0.461 40 V N 4.590 124.601 119.914 0.162 0.000 2.338 40 V HA 0.051 4.171 4.120 0.000 0.000 0.255 40 V C 0.658 176.746 176.094 -0.010 0.000 1.082 40 V CA -0.052 62.259 62.300 0.017 0.000 0.951 40 V CB 0.107 31.931 31.823 0.001 0.000 1.102 40 V HN 0.867 nan 8.190 nan 0.000 0.489 41 D N 3.853 124.239 120.400 -0.022 0.000 2.123 41 D HA 0.009 4.649 4.640 0.000 0.000 0.200 41 D C 1.013 177.309 176.300 -0.006 0.000 0.976 41 D CA 1.150 55.152 54.000 0.003 0.000 0.831 41 D CB 0.399 41.214 40.800 0.026 0.000 0.974 41 D HN 0.750 nan 8.370 nan 0.000 0.469 42 R N -2.538 117.942 120.500 -0.033 0.000 2.828 42 R HA 0.386 4.726 4.340 0.000 0.000 0.280 42 R C -2.157 174.148 176.300 0.008 0.000 1.020 42 R CA -0.896 55.211 56.100 0.012 0.000 0.855 42 R CB 0.665 30.999 30.300 0.057 0.000 1.278 42 R HN -0.188 nan 8.270 nan 0.000 0.495 43 V N 2.582 122.533 119.914 0.062 0.000 2.384 43 V HA 0.345 4.465 4.120 0.000 0.000 0.287 43 V C 0.553 176.745 176.094 0.165 0.000 1.020 43 V CA -0.994 61.348 62.300 0.069 0.000 0.850 43 V CB 1.488 33.326 31.823 0.024 0.000 0.987 43 V HN 0.553 nan 8.190 nan 0.000 0.436 44 L N 4.874 126.204 121.223 0.178 0.000 2.640 44 L HA -0.040 4.300 4.340 0.000 0.000 0.280 44 L C 1.151 178.161 176.870 0.233 0.000 1.229 44 L CA 0.206 55.164 54.840 0.196 0.000 0.919 44 L CB -0.157 42.013 42.059 0.184 0.000 1.168 44 L HN 0.690 nan 8.230 nan 0.000 0.496 45 Y N 2.579 122.855 120.300 -0.041 0.000 2.224 45 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 45 Y C 1.711 177.595 175.900 -0.028 0.000 1.146 45 Y CA 0.656 58.731 58.100 -0.041 0.000 1.182 45 Y CB -0.501 37.919 38.460 -0.067 0.000 0.983 45 Y HN 0.637 nan 8.280 nan 0.000 0.524 46 G N -1.507 107.373 108.800 0.134 0.000 2.531 46 G HA2 0.487 4.447 3.960 0.000 0.000 0.313 46 G HA3 0.487 4.447 3.960 0.000 0.000 0.313 46 G C -0.517 174.427 174.900 0.073 0.000 1.238 46 G CA -0.306 44.838 45.100 0.074 0.000 0.994 46 G HN 0.234 nan 8.290 nan 0.000 0.493 47 A N 0.080 122.938 122.820 0.064 0.000 3.063 47 A HA 0.480 4.800 4.320 0.000 0.000 0.263 47 A C 0.562 178.202 177.584 0.094 0.000 1.736 47 A CA 0.067 52.147 52.037 0.071 0.000 1.408 47 A CB -0.643 18.391 19.000 0.057 0.000 1.108 47 A HN 0.563 nan 8.150 nan 0.000 0.621 48 Q N 0.637 120.508 119.800 0.119 0.000 2.552 48 Q HA 0.583 4.923 4.340 0.000 0.000 0.289 48 Q C -0.946 175.178 176.000 0.208 0.000 1.097 48 Q CA -1.119 54.790 55.803 0.177 0.000 0.812 48 Q CB 2.077 30.930 28.738 0.193 0.000 1.460 48 Q HN 0.787 nan 8.270 nan 0.000 0.452 49 N N -0.410 118.425 118.700 0.225 0.000 2.555 49 N HA 0.150 4.890 4.740 0.000 0.000 0.265 49 N C -1.640 173.759 175.510 -0.185 0.000 1.135 49 N CA -0.582 52.555 53.050 0.145 0.000 0.925 49 N CB 0.609 39.184 38.487 0.146 0.000 1.662 49 N HN 0.415 nan 8.380 nan 0.000 0.489 50 Y N 1.499 121.571 120.300 -0.380 0.000 2.805 50 Y HA 0.066 4.616 4.550 -0.000 0.000 0.331 50 Y C -0.801 174.686 175.900 -0.688 0.000 1.241 50 Y CA -0.496 57.086 58.100 -0.863 0.000 1.546 50 Y CB 0.378 38.575 38.460 -0.439 0.000 1.248 50 Y HN 0.444 nan 8.280 nan 0.000 0.559 51 P HA 0.076 nan 4.420 nan 0.000 0.242 51 P C -0.298 176.850 177.300 -0.252 0.000 1.197 51 P CA 1.135 63.995 63.100 -0.401 0.000 0.765 51 P CB 0.425 31.903 31.700 -0.369 0.000 0.936 52 A N -0.772 121.933 122.820 -0.193 0.000 2.540 52 A HA 0.382 4.702 4.320 0.000 0.000 0.291 52 A C -1.134 176.448 177.584 -0.004 0.000 1.083 52 A CA -0.789 51.192 52.037 -0.093 0.000 0.650 52 A CB 0.100 19.097 19.000 -0.005 0.000 1.292 52 A HN -0.144 nan 8.150 nan 0.000 0.435 53 N N 0.552 119.266 118.700 0.024 0.000 2.497 53 N HA 0.303 5.043 4.740 0.000 0.000 0.268 53 N C -1.385 174.218 175.510 0.154 0.000 1.171 53 N CA 0.673 53.777 53.050 0.090 0.000 0.948 53 N CB 0.742 39.337 38.487 0.181 0.000 1.069 53 N HN 0.583 nan 8.380 nan 0.000 0.460 54 Y N 0.810 121.118 120.300 0.014 0.000 2.377 54 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 54 Y C 0.426 176.357 175.900 0.052 0.000 1.011 54 Y CA -0.244 57.888 58.100 0.054 0.000 1.093 54 Y CB 1.166 39.632 38.460 0.011 0.000 1.201 54 Y HN 0.597 nan 8.280 nan 0.000 0.455 55 G N 3.690 112.244 108.800 -0.412 0.000 2.650 55 G HA2 0.508 4.468 3.960 0.000 0.000 0.310 55 G HA3 0.508 4.468 3.960 0.000 0.000 0.310 55 G C -2.001 172.762 174.900 -0.228 0.000 1.270 55 G CA -0.603 44.366 45.100 -0.218 0.000 0.810 55 G HN 0.750 nan 8.290 nan 0.000 0.493 56 F N -1.239 118.610 119.950 -0.167 0.000 2.613 56 F HA 0.781 5.308 4.527 0.000 0.000 0.310 56 F C -0.969 174.775 175.800 -0.094 0.000 1.085 56 F CA -1.540 56.381 58.000 -0.132 0.000 0.945 56 F CB 1.637 40.595 39.000 -0.069 0.000 1.298 56 F HN 0.375 nan 8.300 nan 0.000 0.455 57 V N 4.182 124.168 119.914 0.121 0.000 2.385 57 V HA 0.381 4.501 4.120 0.000 0.000 0.269 57 V C -1.943 174.281 176.094 0.217 0.000 1.043 57 V CA -1.663 60.668 62.300 0.052 0.000 0.906 57 V CB 0.847 32.704 31.823 0.057 0.000 0.995 57 V HN 0.655 nan 8.190 nan 0.000 0.467 58 P HA 0.131 nan 4.420 nan 0.000 0.274 58 P C -0.070 177.238 177.300 0.012 0.000 1.231 58 P CA -0.145 63.052 63.100 0.161 0.000 0.790 58 P CB 0.358 32.097 31.700 0.066 0.000 0.951 59 N N -1.678 116.858 118.700 -0.274 0.000 2.754 59 N HA -0.112 4.629 4.740 0.000 0.000 0.248 59 N C -0.407 174.761 175.510 -0.571 0.000 1.093 59 N CA 0.675 53.294 53.050 -0.718 0.000 0.699 59 N CB -1.450 36.948 38.487 -0.149 0.000 1.016 59 N HN 0.744 nan 8.380 nan 0.000 0.552 60 T N -2.572 111.720 114.554 -0.438 0.000 2.883 60 T HA 0.675 5.025 4.350 0.000 0.000 0.301 60 T C -1.062 173.618 174.700 -0.032 0.000 1.158 60 T CA -0.906 61.110 62.100 -0.140 0.000 1.007 60 T CB 2.662 71.487 68.868 -0.071 0.000 1.186 60 T HN 0.046 nan 8.240 nan 0.000 0.499 61 L N 2.002 123.264 121.223 0.065 0.000 2.415 61 L HA 0.728 5.069 4.340 0.000 0.000 0.268 61 L C 0.478 177.369 176.870 0.035 0.000 0.984 61 L CA -0.034 54.855 54.840 0.083 0.000 0.853 61 L CB 0.940 43.089 42.059 0.149 0.000 1.215 61 L HN 1.156 nan 8.230 nan 0.000 0.419 62 G N 1.667 110.477 108.800 0.016 0.000 2.621 62 G HA2 0.292 4.253 3.960 0.000 0.000 0.271 62 G HA3 0.292 4.253 3.960 0.000 0.000 0.271 62 G C 0.696 175.598 174.900 0.002 0.000 1.236 62 G CA 0.028 45.131 45.100 0.005 0.000 0.958 62 G HN 0.601 nan 8.290 nan 0.000 0.512 63 S N 0.038 115.734 115.700 -0.005 0.000 2.420 63 S HA -0.145 4.325 4.470 0.000 0.000 0.237 63 S C 1.732 176.325 174.600 -0.012 0.000 1.023 63 S CA 1.725 59.919 58.200 -0.010 0.000 0.991 63 S CB -0.150 63.040 63.200 -0.017 0.000 0.792 63 S HN 0.783 nan 8.310 nan 0.000 0.488 64 D N -0.830 119.563 120.400 -0.012 0.000 2.342 64 D HA 0.256 4.896 4.640 0.000 0.000 0.221 64 D C 1.166 177.459 176.300 -0.012 0.000 1.101 64 D CA 0.685 54.675 54.000 -0.016 0.000 0.837 64 D CB -0.332 40.456 40.800 -0.020 0.000 0.938 64 D HN 0.348 nan 8.370 nan 0.000 0.508 65 G N -0.105 108.692 108.800 -0.004 0.000 2.217 65 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 65 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 65 G C -0.159 174.740 174.900 -0.002 0.000 0.990 65 G CA 0.224 45.325 45.100 0.002 0.000 0.627 65 G HN 0.444 nan 8.290 nan 0.000 0.522 66 D N 1.500 121.889 120.400 -0.018 0.000 2.326 66 D HA 0.504 5.144 4.640 0.000 0.000 0.248 66 D C -2.249 174.019 176.300 -0.054 0.000 1.001 66 D CA -1.282 52.686 54.000 -0.054 0.000 0.961 66 D CB 1.602 42.358 40.800 -0.075 0.000 1.183 66 D HN 0.116 nan 8.370 nan 0.000 0.502 67 P HA -0.078 nan 4.420 nan 0.000 0.264 67 P C 0.269 177.574 177.300 0.008 0.000 1.183 67 P CA -0.206 62.858 63.100 -0.060 0.000 0.763 67 P CB 0.579 32.219 31.700 -0.100 0.000 0.807 68 V N 3.958 123.889 119.914 0.028 0.000 2.681 68 V HA -0.082 4.039 4.120 0.000 0.000 0.306 68 V C 0.428 176.554 176.094 0.053 0.000 1.077 68 V CA 0.675 62.992 62.300 0.028 0.000 1.224 68 V CB -0.432 31.396 31.823 0.007 0.000 0.879 68 V HN 0.527 nan 8.190 nan 0.000 0.494 69 D N 5.018 125.436 120.400 0.030 0.000 2.329 69 D HA 0.670 5.310 4.640 0.000 0.000 0.246 69 D C -0.137 176.102 176.300 -0.101 0.000 1.111 69 D CA 0.463 54.444 54.000 -0.032 0.000 0.941 69 D CB 1.798 42.621 40.800 0.038 0.000 1.169 69 D HN 0.934 nan 8.370 nan 0.000 0.441 70 A N 1.335 124.011 122.820 -0.240 0.000 2.517 70 A HA 0.488 4.808 4.320 0.000 0.000 0.297 70 A C -1.509 175.952 177.584 -0.205 0.000 1.050 70 A CA -0.650 51.290 52.037 -0.161 0.000 0.694 70 A CB 0.889 19.828 19.000 -0.102 0.000 1.277 70 A HN 0.322 nan 8.150 nan 0.000 0.400 71 L N 1.783 122.982 121.223 -0.039 0.000 2.275 71 L HA 0.525 4.865 4.340 0.000 0.000 0.288 71 L C -0.203 176.694 176.870 0.045 0.000 1.046 71 L CA -0.301 54.575 54.840 0.060 0.000 0.805 71 L CB 1.722 43.908 42.059 0.212 0.000 1.193 71 L HN 0.425 nan 8.230 nan 0.000 0.426 72 V N 5.180 125.128 119.914 0.058 0.000 2.304 72 V HA 0.300 4.420 4.120 0.000 0.000 0.269 72 V C 0.030 176.183 176.094 0.098 0.000 1.036 72 V CA -0.614 61.735 62.300 0.082 0.000 0.840 72 V CB 0.944 32.840 31.823 0.121 0.000 1.036 72 V HN 0.401 nan 8.190 nan 0.000 0.466 73 L N 5.311 126.565 121.223 0.051 0.000 2.349 73 L HA 0.714 5.054 4.340 0.000 0.000 0.275 73 L C 0.475 177.374 176.870 0.049 0.000 1.115 73 L CA 1.017 55.860 54.840 0.005 0.000 0.820 73 L CB 1.359 43.374 42.059 -0.072 0.000 1.135 73 L HN 0.959 nan 8.230 nan 0.000 0.445 74 S N 0.015 115.734 115.700 0.031 0.000 2.645 74 S HA 0.308 4.778 4.470 0.000 0.000 0.268 74 S C -0.179 174.448 174.600 0.046 0.000 1.110 74 S CA -0.811 57.451 58.200 0.103 0.000 0.823 74 S CB 0.637 63.868 63.200 0.053 0.000 1.091 74 S HN 0.437 nan 8.310 nan 0.000 0.466 75 D N 0.534 120.979 120.400 0.075 0.000 2.277 75 D HA 0.114 4.754 4.640 0.000 0.000 0.208 75 D C 1.221 177.505 176.300 -0.027 0.000 0.962 75 D CA 1.556 55.587 54.000 0.052 0.000 0.865 75 D CB -0.131 40.700 40.800 0.053 0.000 0.939 75 D HN 0.694 nan 8.370 nan 0.000 0.510 76 V N -1.991 117.828 119.914 -0.157 0.000 2.834 76 V HA 0.810 4.930 4.120 0.000 0.000 0.313 76 V C -0.214 175.608 176.094 -0.454 0.000 1.060 76 V CA -1.372 60.781 62.300 -0.244 0.000 0.989 76 V CB 1.706 33.375 31.823 -0.257 0.000 1.041 76 V HN -0.017 nan 8.190 nan 0.000 0.459 77 A N 2.768 125.400 122.820 -0.312 0.000 2.260 77 A HA 0.798 5.118 4.320 0.000 0.000 0.314 77 A C -0.712 176.706 177.584 -0.277 0.000 1.257 77 A CA -0.388 51.479 52.037 -0.284 0.000 0.871 77 A CB -0.039 18.929 19.000 -0.054 0.000 1.166 77 A HN 0.682 nan 8.150 nan 0.000 0.522 78 F N 0.725 120.676 119.950 0.001 0.000 2.384 78 F HA 0.338 4.865 4.527 0.000 0.000 0.338 78 F C 1.063 176.853 175.800 -0.017 0.000 1.103 78 F CA -0.256 57.737 58.000 -0.012 0.000 1.157 78 F CB 1.069 40.053 39.000 -0.028 0.000 1.167 78 F HN 0.684 nan 8.300 nan 0.000 0.529 79 Q N 2.060 121.964 119.800 0.173 0.000 2.311 79 Q HA 0.415 4.755 4.340 0.000 0.000 0.272 79 Q C -0.331 175.681 176.000 0.021 0.000 1.012 79 Q CA -0.615 55.226 55.803 0.064 0.000 0.891 79 Q CB 0.769 29.526 28.738 0.032 0.000 1.201 79 Q HN 0.817 nan 8.270 nan 0.000 0.391 80 A N 3.419 126.220 122.820 -0.033 0.000 2.548 80 A HA 0.403 4.723 4.320 0.000 0.000 0.247 80 A C 1.142 178.655 177.584 -0.117 0.000 1.067 80 A CA 0.703 52.688 52.037 -0.086 0.000 0.757 80 A CB -0.509 18.350 19.000 -0.234 0.000 0.996 80 A HN 1.288 nan 8.150 nan 0.000 0.504 81 G N 1.408 110.162 108.800 -0.076 0.000 2.218 81 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 81 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 81 G C 0.581 175.436 174.900 -0.075 0.000 0.994 81 G CA 0.635 45.693 45.100 -0.071 0.000 0.637 81 G HN 2.094 nan 8.290 nan 0.000 0.505 82 S N -0.475 115.180 115.700 -0.075 0.000 2.652 82 S HA 0.789 5.259 4.470 0.000 0.000 0.270 82 S C 0.006 174.515 174.600 -0.152 0.000 1.243 82 S CA -0.096 58.048 58.200 -0.094 0.000 0.999 82 S CB 2.523 65.683 63.200 -0.066 0.000 0.973 82 S HN 1.098 nan 8.310 nan 0.000 0.544 83 V N 1.308 121.115 119.914 -0.180 0.000 2.628 83 V HA 0.759 4.879 4.120 0.000 0.000 0.306 83 V C -0.469 175.462 176.094 -0.272 0.000 1.045 83 V CA -0.785 61.380 62.300 -0.224 0.000 0.905 83 V CB 1.510 33.218 31.823 -0.191 0.000 0.997 83 V HN 0.843 nan 8.190 nan 0.000 0.436 84 V N 4.535 124.263 119.914 -0.310 0.000 2.623 84 V HA 0.509 4.629 4.120 0.000 0.000 0.304 84 V C -0.324 175.620 176.094 -0.250 0.000 1.054 84 V CA -0.751 61.332 62.300 -0.361 0.000 0.882 84 V CB 1.947 33.401 31.823 -0.614 0.000 1.002 84 V HN 0.924 nan 8.190 nan 0.000 0.424 85 K N 5.134 125.415 120.400 -0.198 0.000 2.349 85 K HA 0.691 5.011 4.320 0.000 0.000 0.288 85 K C -0.021 176.509 176.600 -0.116 0.000 1.058 85 K CA 0.356 56.561 56.287 -0.137 0.000 0.953 85 K CB 1.405 33.840 32.500 -0.107 0.000 0.997 85 K HN 0.874 nan 8.250 nan 0.000 0.477 86 A N 3.487 126.252 122.820 -0.092 0.000 2.483 86 A HA 0.720 5.040 4.320 0.000 0.000 0.286 86 A C -1.082 176.477 177.584 -0.041 0.000 1.207 86 A CA -0.988 51.012 52.037 -0.062 0.000 0.764 86 A CB 1.241 20.205 19.000 -0.060 0.000 1.341 86 A HN 0.849 nan 8.150 nan 0.000 0.428 87 R N 0.017 120.500 120.500 -0.029 0.000 2.686 87 R HA 0.724 5.064 4.340 0.000 0.000 0.283 87 R C -1.653 174.635 176.300 -0.020 0.000 0.978 87 R CA -0.691 55.396 56.100 -0.022 0.000 0.897 87 R CB 0.988 31.276 30.300 -0.020 0.000 1.192 87 R HN 0.508 nan 8.270 nan 0.000 0.457 88 L N 2.371 123.585 121.223 -0.015 0.000 2.395 88 L HA 0.285 4.625 4.340 0.000 0.000 0.269 88 L C 1.025 177.886 176.870 -0.015 0.000 1.133 88 L CA -0.440 54.393 54.840 -0.012 0.000 0.812 88 L CB 1.656 43.712 42.059 -0.006 0.000 1.125 88 L HN 0.781 nan 8.230 nan 0.000 0.452 89 V N -2.085 117.820 119.914 -0.015 0.000 3.392 89 V HA 0.672 4.793 4.120 0.000 0.000 0.285 89 V C 0.308 176.396 176.094 -0.011 0.000 1.582 89 V CA 0.380 62.665 62.300 -0.025 0.000 1.034 89 V CB 0.150 31.941 31.823 -0.054 0.000 0.846 89 V HN 0.915 nan 8.190 nan 0.000 0.431 90 G N -0.735 108.074 108.800 0.014 0.000 2.325 90 G HA2 0.529 4.490 3.960 0.000 0.000 0.295 90 G HA3 0.529 4.490 3.960 0.000 0.000 0.295 90 G C -1.995 172.957 174.900 0.086 0.000 1.274 90 G CA 0.168 45.300 45.100 0.052 0.000 0.857 90 G HN 1.021 nan 8.290 nan 0.000 0.499 91 V N -0.566 119.434 119.914 0.144 0.000 2.969 91 V HA 0.719 4.839 4.120 0.000 0.000 0.304 91 V C -1.732 174.434 176.094 0.120 0.000 1.192 91 V CA -0.763 61.602 62.300 0.109 0.000 0.962 91 V CB 1.880 33.726 31.823 0.039 0.000 1.045 91 V HN 1.272 nan 8.190 nan 0.000 0.428 92 L N 6.181 127.396 121.223 -0.013 0.000 2.280 92 L HA 0.668 5.008 4.340 0.000 0.000 0.287 92 L C -0.450 176.261 176.870 -0.266 0.000 1.023 92 L CA 0.071 54.727 54.840 -0.306 0.000 0.819 92 L CB 1.396 43.174 42.059 -0.469 0.000 1.212 92 L HN 0.696 nan 8.230 nan 0.000 0.420 93 N N 7.422 125.973 118.700 -0.247 0.000 2.426 93 N HA 0.648 5.388 4.740 0.000 0.000 0.275 93 N C -0.545 174.857 175.510 -0.179 0.000 1.019 93 N CA -0.198 52.752 53.050 -0.167 0.000 0.941 93 N CB 1.616 40.043 38.487 -0.100 0.000 1.123 93 N HN 0.756 nan 8.380 nan 0.000 0.486 94 M N -1.088 118.422 119.600 -0.151 0.000 2.755 94 M HA 0.580 5.061 4.480 0.000 0.000 0.273 94 M C -1.197 175.056 176.300 -0.078 0.000 1.278 94 M CA -0.859 54.371 55.300 -0.117 0.000 0.819 94 M CB 2.900 35.405 32.600 -0.159 0.000 1.694 94 M HN 0.156 nan 8.290 nan 0.000 0.460 95 E N 1.400 121.575 120.200 -0.041 0.000 2.256 95 E HA 0.434 4.784 4.350 0.000 0.000 0.268 95 E C -2.099 174.380 176.600 -0.201 0.000 0.877 95 E CA -0.417 55.952 56.400 -0.052 0.000 0.757 95 E CB 2.215 31.962 29.700 0.078 0.000 1.183 95 E HN 0.809 nan 8.360 nan 0.000 0.418 96 D N 2.154 122.285 120.400 -0.448 0.000 2.687 96 D HA 0.062 4.702 4.640 0.000 0.000 0.264 96 D C 1.063 176.581 176.300 -1.304 0.000 1.091 96 D CA -0.493 52.945 54.000 -0.936 0.000 1.123 96 D CB 0.325 40.807 40.800 -0.529 0.000 1.407 96 D HN 0.409 nan 8.370 nan 0.000 0.591 97 E N -0.139 119.139 120.200 -1.536 0.000 2.219 97 E HA -0.246 4.104 4.350 0.000 0.000 0.198 97 E C 1.313 177.709 176.600 -0.340 0.000 0.998 97 E CA 1.682 57.563 56.400 -0.865 0.000 0.818 97 E CB -0.483 28.888 29.700 -0.549 0.000 0.741 97 E HN 0.306 nan 8.360 nan 0.000 0.477 98 S N -0.150 115.357 115.700 -0.322 0.000 2.458 98 S HA 0.313 4.783 4.470 0.000 0.000 0.223 98 S C 0.783 175.309 174.600 -0.122 0.000 1.019 98 S CA 0.909 59.010 58.200 -0.166 0.000 0.937 98 S CB -0.066 63.050 63.200 -0.141 0.000 0.788 98 S HN 0.740 nan 8.310 nan 0.000 0.511 99 G N 0.601 109.305 108.800 -0.161 0.000 2.302 99 G HA2 0.174 4.134 3.960 0.000 0.000 0.264 99 G HA3 0.174 4.134 3.960 0.000 0.000 0.264 99 G C -1.199 173.645 174.900 -0.095 0.000 1.335 99 G CA -0.421 44.627 45.100 -0.088 0.000 0.982 99 G HN 0.272 nan 8.290 nan 0.000 0.473 100 M N 1.484 121.053 119.600 -0.052 0.000 2.219 100 M HA 0.555 5.035 4.480 0.000 0.000 0.353 100 M C -0.615 175.647 176.300 -0.063 0.000 1.304 100 M CA -0.678 54.592 55.300 -0.050 0.000 1.115 100 M CB 0.642 33.225 32.600 -0.028 0.000 1.664 100 M HN 0.561 nan 8.290 nan 0.000 0.459 101 D N 3.783 124.136 120.400 -0.078 0.000 2.498 101 D HA 0.387 5.027 4.640 0.000 0.000 0.247 101 D C -1.340 174.907 176.300 -0.088 0.000 1.070 101 D CA -0.182 53.772 54.000 -0.077 0.000 0.842 101 D CB 1.185 41.931 40.800 -0.091 0.000 1.361 101 D HN 0.625 nan 8.370 nan 0.000 0.484 102 E N 2.558 122.718 120.200 -0.067 0.000 2.210 102 E HA 0.423 4.773 4.350 0.000 0.000 0.266 102 E C -0.589 175.972 176.600 -0.065 0.000 0.883 102 E CA -0.878 55.480 56.400 -0.071 0.000 0.761 102 E CB 2.344 32.018 29.700 -0.044 0.000 1.156 102 E HN 0.211 nan 8.360 nan 0.000 0.412 103 K N 3.267 123.611 120.400 -0.094 0.000 2.559 103 K HA 0.354 4.674 4.320 0.000 0.000 0.249 103 K C -0.387 176.197 176.600 -0.026 0.000 0.958 103 K CA -0.533 55.715 56.287 -0.066 0.000 0.901 103 K CB 1.584 34.004 32.500 -0.134 0.000 1.124 103 K HN 0.330 nan 8.250 nan 0.000 0.437 104 L N 3.799 125.013 121.223 -0.014 0.000 2.490 104 L HA 0.144 4.484 4.340 0.000 0.000 0.274 104 L C 0.217 177.106 176.870 0.032 0.000 1.201 104 L CA -0.219 54.625 54.840 0.007 0.000 0.869 104 L CB 0.146 42.199 42.059 -0.010 0.000 1.123 104 L HN 0.367 nan 8.230 nan 0.000 0.484 105 I N 3.169 123.775 120.570 0.059 0.000 2.312 105 I HA 0.508 4.678 4.170 0.000 0.000 0.290 105 I C 0.422 176.551 176.117 0.019 0.000 1.008 105 I CA 0.012 61.353 61.300 0.068 0.000 1.226 105 I CB 0.790 38.851 38.000 0.102 0.000 1.371 105 I HN 0.653 nan 8.210 nan 0.000 0.468 106 A N 7.380 130.205 122.820 0.009 0.000 2.485 106 A HA 0.968 5.288 4.320 0.000 0.000 0.292 106 A C -1.106 176.476 177.584 -0.004 0.000 1.147 106 A CA -0.602 51.430 52.037 -0.008 0.000 0.750 106 A CB 2.045 21.036 19.000 -0.016 0.000 1.331 106 A HN 0.594 nan 8.150 nan 0.000 0.419 107 L N 1.093 122.313 121.223 -0.006 0.000 2.422 107 L HA 0.493 4.833 4.340 0.000 0.000 0.264 107 L C -2.427 174.456 176.870 0.022 0.000 0.984 107 L CA -2.189 52.660 54.840 0.016 0.000 0.819 107 L CB 2.993 45.047 42.059 -0.009 0.000 1.330 107 L HN 0.521 nan 8.230 nan 0.000 0.410 108 P HA 0.059 nan 4.420 nan 0.000 0.268 108 P C -0.319 176.985 177.300 0.006 0.000 1.205 108 P CA -0.110 63.003 63.100 0.021 0.000 0.771 108 P CB 0.553 32.307 31.700 0.089 0.000 0.858 109 I N -0.679 119.876 120.570 -0.024 0.000 2.813 109 I HA -0.000 4.170 4.170 0.000 0.000 0.287 109 I C 0.897 177.009 176.117 -0.007 0.000 1.196 109 I CA 0.041 61.329 61.300 -0.020 0.000 1.421 109 I CB -0.011 37.970 38.000 -0.032 0.000 1.365 109 I HN 0.152 nan 8.210 nan 0.000 0.591 110 D N 3.704 124.102 120.400 -0.004 0.000 2.158 110 D HA -0.226 4.414 4.640 0.000 0.000 0.197 110 D C 1.906 178.206 176.300 0.001 0.000 0.995 110 D CA 2.278 56.279 54.000 0.002 0.000 0.846 110 D CB -0.163 40.639 40.800 0.003 0.000 0.941 110 D HN 0.809 nan 8.370 nan 0.000 0.456 111 K N 0.384 120.780 120.400 -0.007 0.000 2.442 111 K HA -0.055 4.265 4.320 0.000 0.000 0.198 111 K C 1.773 178.369 176.600 -0.008 0.000 1.044 111 K CA 0.810 57.092 56.287 -0.008 0.000 0.948 111 K CB 0.022 32.513 32.500 -0.014 0.000 0.762 111 K HN 0.194 nan 8.250 nan 0.000 0.472 112 I N -0.136 120.430 120.570 -0.007 0.000 2.681 112 I HA 0.047 4.217 4.170 0.000 0.000 0.247 112 I C -0.062 176.074 176.117 0.032 0.000 1.091 112 I CA 0.107 61.406 61.300 -0.001 0.000 1.442 112 I CB 0.382 38.365 38.000 -0.029 0.000 1.219 112 I HN 0.167 nan 8.210 nan 0.000 0.451 113 D N 0.961 121.386 120.400 0.042 0.000 2.470 113 D HA 0.178 4.818 4.640 0.000 0.000 0.233 113 D C -2.375 173.944 176.300 0.031 0.000 1.372 113 D CA -1.563 52.470 54.000 0.055 0.000 0.994 113 D CB 1.900 42.771 40.800 0.118 0.000 1.377 113 D HN -0.060 nan 8.370 nan 0.000 0.586 114 P HA 0.139 nan 4.420 nan 0.000 0.254 114 P C 0.684 177.972 177.300 -0.020 0.000 1.494 114 P CA -0.116 62.986 63.100 0.003 0.000 0.961 114 P CB 0.365 32.071 31.700 0.010 0.000 1.493 115 T N -0.762 113.744 114.554 -0.080 0.000 2.788 115 T HA -0.116 4.234 4.350 0.000 0.000 0.268 115 T C 1.000 175.527 174.700 -0.288 0.000 1.044 115 T CA 1.399 63.371 62.100 -0.213 0.000 1.139 115 T CB -0.561 68.084 68.868 -0.371 0.000 0.867 115 T HN 0.388 nan 8.240 nan 0.000 0.454 116 H N 0.591 119.646 119.070 -0.026 0.000 2.481 116 H HA 0.362 4.918 4.556 0.000 0.000 0.273 116 H C 1.742 176.824 175.328 -0.409 0.000 1.145 116 H CA 0.085 55.924 56.048 -0.348 0.000 0.964 116 H CB 0.008 29.561 29.762 -0.348 0.000 1.722 116 H HN 0.402 nan 8.280 nan 0.000 0.573 117 S N 0.304 115.964 115.700 -0.068 0.000 2.442 117 S HA -0.211 4.259 4.470 0.000 0.000 0.236 117 S C 1.918 176.504 174.600 -0.024 0.000 1.007 117 S CA 0.930 59.114 58.200 -0.027 0.000 0.965 117 S CB -0.763 62.458 63.200 0.035 0.000 0.773 117 S HN 0.626 nan 8.310 nan 0.000 0.504 118 Y N 1.352 121.681 120.300 0.048 0.000 2.509 118 Y HA 0.409 4.959 4.550 0.000 0.000 0.293 118 Y C 0.652 176.576 175.900 0.039 0.000 1.133 118 Y CA -0.445 57.678 58.100 0.038 0.000 1.283 118 Y CB -0.872 37.611 38.460 0.037 0.000 1.001 118 Y HN 0.062 nan 8.280 nan 0.000 0.555 119 V N 4.031 123.655 119.914 -0.483 0.000 2.381 119 V HA 0.018 4.138 4.120 0.000 0.000 0.257 119 V C 0.702 176.724 176.094 -0.120 0.000 1.057 119 V CA -0.142 61.986 62.300 -0.287 0.000 1.013 119 V CB 0.616 32.210 31.823 -0.383 0.000 1.069 119 V HN 0.353 nan 8.190 nan 0.000 0.484 120 K N 2.001 122.376 120.400 -0.042 0.000 2.202 120 K HA 0.243 4.563 4.320 0.000 0.000 0.201 120 K C 0.415 177.000 176.600 -0.024 0.000 1.051 120 K CA 0.413 56.688 56.287 -0.021 0.000 0.977 120 K CB 0.389 32.894 32.500 0.007 0.000 0.792 120 K HN 0.585 nan 8.250 nan 0.000 0.469 121 D N -0.876 119.509 120.400 -0.026 0.000 2.592 121 D HA 0.152 4.792 4.640 0.000 0.000 0.263 121 D C 0.676 176.947 176.300 -0.048 0.000 1.132 121 D CA -0.642 53.342 54.000 -0.026 0.000 0.996 121 D CB 1.944 42.739 40.800 -0.009 0.000 1.442 121 D HN -0.213 nan 8.370 nan 0.000 0.486 122 I N 1.171 121.711 120.570 -0.050 0.000 2.264 122 I HA -0.225 3.945 4.170 0.000 0.000 0.248 122 I C 1.523 177.573 176.117 -0.111 0.000 1.111 122 I CA 1.751 62.992 61.300 -0.098 0.000 1.382 122 I CB -0.175 37.782 38.000 -0.072 0.000 1.060 122 I HN 0.407 nan 8.210 nan 0.000 0.418 123 D N -1.021 119.346 120.400 -0.055 0.000 2.378 123 D HA -0.179 4.461 4.640 0.000 0.000 0.222 123 D C 1.033 177.323 176.300 -0.018 0.000 0.980 123 D CA 0.655 54.633 54.000 -0.036 0.000 0.907 123 D CB -0.485 40.311 40.800 -0.007 0.000 0.899 123 D HN 0.406 nan 8.370 nan 0.000 0.527 124 D N 0.545 120.935 120.400 -0.017 0.000 2.305 124 D HA 0.094 4.734 4.640 0.000 0.000 0.206 124 D C 0.985 177.307 176.300 0.037 0.000 0.974 124 D CA 0.043 54.062 54.000 0.033 0.000 0.871 124 D CB 0.606 41.430 40.800 0.040 0.000 0.947 124 D HN 0.291 nan 8.370 nan 0.000 0.516 125 L N 1.534 122.726 121.223 -0.052 0.000 2.426 125 L HA 0.065 4.405 4.340 0.000 0.000 0.271 125 L C 1.144 177.994 176.870 -0.033 0.000 1.169 125 L CA -0.417 54.377 54.840 -0.078 0.000 0.836 125 L CB 0.835 42.786 42.059 -0.179 0.000 1.112 125 L HN -0.068 nan 8.230 nan 0.000 0.465 126 S N 2.314 118.021 115.700 0.011 0.000 2.573 126 S HA 0.010 4.480 4.470 0.000 0.000 0.277 126 S C 1.014 175.627 174.600 0.021 0.000 1.346 126 S CA -0.333 57.890 58.200 0.039 0.000 1.034 126 S CB 0.959 64.205 63.200 0.077 0.000 0.879 126 S HN 0.782 nan 8.310 nan 0.000 0.528 127 K N 1.187 121.611 120.400 0.041 0.000 2.032 127 K HA -0.288 4.032 4.320 0.000 0.000 0.209 127 K C 1.968 178.607 176.600 0.064 0.000 1.048 127 K CA 2.123 58.434 56.287 0.040 0.000 0.927 127 K CB -0.680 31.852 32.500 0.055 0.000 0.712 127 K HN 0.921 nan 8.250 nan 0.000 0.441 128 H N 0.314 119.388 119.070 0.007 0.000 2.289 128 H HA -0.122 4.434 4.556 0.000 0.000 0.294 128 H C 1.749 177.088 175.328 0.017 0.000 1.095 128 H CA 2.936 58.993 56.048 0.014 0.000 1.256 128 H CB -0.459 29.310 29.762 0.013 0.000 1.359 128 H HN 0.258 nan 8.280 nan 0.000 0.487 129 T N 0.758 115.352 114.554 0.066 0.000 2.720 129 T HA -0.142 4.208 4.350 0.000 0.000 0.268 129 T C 2.269 176.949 174.700 -0.034 0.000 1.037 129 T CA 1.501 63.597 62.100 -0.005 0.000 1.144 129 T CB -0.350 68.513 68.868 -0.009 0.000 0.864 129 T HN 0.229 nan 8.240 nan 0.000 0.444 130 L N 0.861 122.049 121.223 -0.058 0.000 2.046 130 L HA -0.117 4.223 4.340 0.000 0.000 0.208 130 L C 2.499 179.477 176.870 0.180 0.000 1.077 130 L CA 1.157 55.973 54.840 -0.040 0.000 0.747 130 L CB -0.564 41.366 42.059 -0.215 0.000 0.896 130 L HN 0.170 nan 8.230 nan 0.000 0.432 131 D N -0.036 120.411 120.400 0.079 0.000 2.144 131 D HA -0.193 4.447 4.640 0.000 0.000 0.200 131 D C 2.077 178.425 176.300 0.079 0.000 0.978 131 D CA 1.068 55.120 54.000 0.086 0.000 0.833 131 D CB -0.049 40.752 40.800 0.001 0.000 0.961 131 D HN 0.266 nan 8.370 nan 0.000 0.470 132 K N 0.734 121.115 120.400 -0.031 0.000 2.026 132 K HA -0.093 4.227 4.320 0.000 0.000 0.208 132 K C 2.263 178.939 176.600 0.127 0.000 1.048 132 K CA 0.748 57.029 56.287 -0.011 0.000 0.929 132 K CB -0.119 32.304 32.500 -0.130 0.000 0.713 132 K HN 0.063 nan 8.250 nan 0.000 0.439 133 I N 1.191 121.853 120.570 0.153 0.000 2.179 133 I HA -0.281 3.889 4.170 0.000 0.000 0.242 133 I C 2.617 178.973 176.117 0.397 0.000 1.088 133 I CA 1.332 62.784 61.300 0.254 0.000 1.357 133 I CB -0.239 37.979 38.000 0.363 0.000 1.051 133 I HN 0.239 nan 8.210 nan 0.000 0.409 134 K N 0.171 120.795 120.400 0.372 0.000 2.057 134 K HA -0.263 4.057 4.320 0.000 0.000 0.207 134 K C 2.413 179.155 176.600 0.236 0.000 1.049 134 K CA 1.408 57.863 56.287 0.280 0.000 0.931 134 K CB -0.260 32.379 32.500 0.230 0.000 0.714 134 K HN 0.388 nan 8.250 nan 0.000 0.440 135 H N -0.469 118.682 119.070 0.134 0.000 2.423 135 H HA -0.146 4.410 4.556 0.000 0.000 0.297 135 H C 1.880 177.243 175.328 0.059 0.000 1.075 135 H CA 1.604 57.701 56.048 0.082 0.000 1.342 135 H CB -0.063 29.731 29.762 0.055 0.000 1.395 135 H HN 0.293 nan 8.280 nan 0.000 0.530 136 F N 0.824 120.720 119.950 -0.090 0.000 2.075 136 F HA -0.206 4.321 4.527 0.000 0.000 0.297 136 F C 1.906 177.448 175.800 -0.430 0.000 1.113 136 F CA 1.523 59.331 58.000 -0.319 0.000 1.218 136 F CB -0.866 37.835 39.000 -0.498 0.000 0.984 136 F HN 0.014 nan 8.300 nan 0.000 0.472 137 F N 0.728 120.503 119.950 -0.292 0.000 2.234 137 F HA -0.089 4.438 4.527 0.000 0.000 0.299 137 F C 2.373 178.113 175.800 -0.099 0.000 1.087 137 F CA 1.508 59.268 58.000 -0.401 0.000 1.340 137 F CB -0.876 38.008 39.000 -0.194 0.000 1.031 137 F HN 0.048 nan 8.300 nan 0.000 0.500 138 E N -0.083 120.146 120.200 0.048 0.000 2.418 138 E HA -0.108 4.242 4.350 0.000 0.000 0.197 138 E C 1.609 178.162 176.600 -0.079 0.000 1.026 138 E CA 1.557 57.961 56.400 0.007 0.000 0.862 138 E CB -0.179 29.512 29.700 -0.016 0.000 0.799 138 E HN 0.400 nan 8.360 nan 0.000 0.518 139 T N -3.181 111.263 114.554 -0.183 0.000 3.028 139 T HA -0.040 4.310 4.350 0.000 0.000 0.262 139 T C 1.403 175.976 174.700 -0.212 0.000 0.916 139 T CA 0.125 62.096 62.100 -0.215 0.000 0.873 139 T CB -0.878 67.780 68.868 -0.350 0.000 1.232 139 T HN 0.233 nan 8.240 nan 0.000 0.529 140 Y N 2.302 122.240 120.300 -0.603 0.000 2.651 140 Y HA 0.393 4.944 4.550 0.001 0.000 0.296 140 Y C 1.206 176.848 175.900 -0.431 0.000 1.150 140 Y CA -0.251 57.432 58.100 -0.694 0.000 1.348 140 Y CB -0.413 37.192 38.460 -1.426 0.000 0.983 140 Y HN 0.158 nan 8.280 nan 0.000 0.555 141 K N -0.010 120.036 120.400 -0.589 0.000 2.506 141 K HA 0.069 4.389 4.320 0.000 0.000 0.204 141 K C 0.318 176.733 176.600 -0.309 0.000 1.045 141 K CA 0.168 56.097 56.287 -0.597 0.000 1.074 141 K CB 0.406 32.502 32.500 -0.674 0.000 0.842 141 K HN 0.159 nan 8.250 nan 0.000 0.514 142 D N 1.355 121.632 120.400 -0.205 0.000 2.123 142 D HA -0.145 4.495 4.640 0.000 0.000 0.196 142 D C 1.518 177.765 176.300 -0.087 0.000 0.992 142 D CA 1.260 55.197 54.000 -0.105 0.000 0.833 142 D CB 0.134 40.889 40.800 -0.075 0.000 0.954 142 D HN 0.180 nan 8.370 nan 0.000 0.455 143 L N 0.418 121.586 121.223 -0.092 0.000 2.599 143 L HA 0.081 4.421 4.340 0.000 0.000 0.230 143 L C 0.422 177.260 176.870 -0.054 0.000 1.141 143 L CA 0.285 55.124 54.840 -0.001 0.000 0.877 143 L CB -0.079 42.058 42.059 0.130 0.000 1.009 143 L HN -0.162 nan 8.230 nan 0.000 0.447 144 E N 1.495 121.505 120.200 -0.318 0.000 2.052 144 E HA 0.196 4.546 4.350 0.000 0.000 0.283 144 E C -2.181 174.309 176.600 -0.184 0.000 1.071 144 E CA -2.181 53.940 56.400 -0.466 0.000 0.851 144 E CB 0.566 29.842 29.700 -0.707 0.000 1.066 144 E HN -0.055 nan 8.360 nan 0.000 0.396 145 P HA -0.137 nan 4.420 nan 0.000 0.263 145 P C -0.636 176.655 177.300 -0.015 0.000 1.168 145 P CA 0.656 63.749 63.100 -0.013 0.000 0.759 145 P CB 0.219 31.931 31.700 0.020 0.000 0.782 146 N N -0.518 118.199 118.700 0.028 0.000 2.693 146 N HA -0.236 4.505 4.740 0.000 0.000 0.249 146 N C -0.496 175.064 175.510 0.084 0.000 1.119 146 N CA 1.093 54.187 53.050 0.074 0.000 0.717 146 N CB -1.089 37.423 38.487 0.042 0.000 1.071 146 N HN 0.493 nan 8.380 nan 0.000 0.555 147 K N 0.316 120.750 120.400 0.055 0.000 2.426 147 K HA 0.657 4.977 4.320 0.000 0.000 0.251 147 K C -0.819 175.820 176.600 0.065 0.000 0.941 147 K CA -0.832 55.413 56.287 -0.069 0.000 0.808 147 K CB 2.053 34.425 32.500 -0.213 0.000 1.265 147 K HN 0.245 nan 8.250 nan 0.000 0.432 148 W N -0.345 120.878 121.300 -0.128 0.000 2.982 148 W HA 0.590 5.250 4.660 -0.000 0.000 0.344 148 W C -2.027 174.450 176.519 -0.070 0.000 1.215 148 W CA -0.804 56.477 57.345 -0.107 0.000 1.182 148 W CB 0.083 29.497 29.460 -0.077 0.000 1.437 148 W HN 0.232 nan 8.180 nan 0.000 0.570 149 V N 1.531 121.581 119.914 0.226 0.000 2.888 149 V HA 0.454 4.574 4.120 0.000 0.000 0.309 149 V C -0.767 175.482 176.094 0.258 0.000 1.114 149 V CA -1.076 61.303 62.300 0.132 0.000 0.940 149 V CB 2.229 34.124 31.823 0.121 0.000 1.021 149 V HN 0.515 nan 8.190 nan 0.000 0.426 150 K N 2.779 123.313 120.400 0.223 0.000 2.626 150 K HA 0.514 4.834 4.320 0.000 0.000 0.223 150 K C -0.970 175.677 176.600 0.077 0.000 0.992 150 K CA -0.429 55.964 56.287 0.177 0.000 1.024 150 K CB 1.932 34.581 32.500 0.249 0.000 1.225 150 K HN 0.485 nan 8.250 nan 0.000 0.498 151 V N 4.220 124.155 119.914 0.036 0.000 2.540 151 V HA -0.056 4.064 4.120 0.000 0.000 0.297 151 V C 1.137 177.210 176.094 -0.035 0.000 1.024 151 V CA 0.294 62.576 62.300 -0.031 0.000 1.105 151 V CB 0.590 32.390 31.823 -0.039 0.000 0.938 151 V HN 0.635 nan 8.190 nan 0.000 0.482 152 K N 3.243 123.601 120.400 -0.070 0.000 2.063 152 K HA 0.379 4.699 4.320 0.000 0.000 0.204 152 K C 0.842 177.402 176.600 -0.067 0.000 1.039 152 K CA 1.142 57.400 56.287 -0.049 0.000 0.957 152 K CB 0.098 32.571 32.500 -0.046 0.000 0.764 152 K HN 0.925 nan 8.250 nan 0.000 0.447 153 G N -0.163 108.549 108.800 -0.147 0.000 2.327 153 G HA2 0.307 4.267 3.960 0.000 0.000 0.291 153 G HA3 0.307 4.267 3.960 0.000 0.000 0.291 153 G C -1.614 173.125 174.900 -0.269 0.000 1.290 153 G CA -0.987 44.018 45.100 -0.157 0.000 0.857 153 G HN -0.039 nan 8.290 nan 0.000 0.520 154 F N 0.756 120.711 119.950 0.009 0.000 2.440 154 F HA 0.714 5.241 4.527 0.000 0.000 0.328 154 F C 0.717 176.518 175.800 0.002 0.000 1.070 154 F CA -0.278 57.724 58.000 0.003 0.000 1.011 154 F CB 1.992 40.998 39.000 0.009 0.000 1.226 154 F HN 0.327 nan 8.300 nan 0.000 0.491 155 E N 0.588 120.918 120.200 0.218 0.000 2.314 155 E HA 0.218 4.568 4.350 0.000 0.000 0.272 155 E C -1.077 175.582 176.600 0.098 0.000 0.884 155 E CA -1.162 55.307 56.400 0.115 0.000 0.753 155 E CB 1.960 31.698 29.700 0.062 0.000 1.213 155 E HN 0.609 nan 8.360 nan 0.000 0.432 156 N N 1.535 120.273 118.700 0.062 0.000 2.178 156 N HA -0.171 4.569 4.740 0.000 0.000 0.222 156 N C 0.807 176.335 175.510 0.030 0.000 1.350 156 N CA 0.146 53.219 53.050 0.038 0.000 0.874 156 N CB 0.670 39.172 38.487 0.025 0.000 1.086 156 N HN 0.532 nan 8.380 nan 0.000 0.452 157 K N -0.654 119.755 120.400 0.016 0.000 2.057 157 K HA -0.203 4.117 4.320 0.000 0.000 0.206 157 K C 1.678 178.283 176.600 0.010 0.000 1.050 157 K CA 1.325 57.618 56.287 0.010 0.000 0.935 157 K CB -0.191 32.309 32.500 0.001 0.000 0.715 157 K HN 0.677 nan 8.250 nan 0.000 0.439 158 E N 0.141 120.347 120.200 0.010 0.000 2.118 158 E HA -0.203 4.147 4.350 0.000 0.000 0.195 158 E C 1.869 178.474 176.600 0.009 0.000 0.992 158 E CA 1.377 57.782 56.400 0.008 0.000 0.804 158 E CB -0.077 29.629 29.700 0.009 0.000 0.741 158 E HN 0.305 nan 8.360 nan 0.000 0.458 159 S N -0.538 115.170 115.700 0.014 0.000 2.387 159 S HA -0.065 4.405 4.470 0.000 0.000 0.226 159 S C 1.965 176.571 174.600 0.010 0.000 1.026 159 S CA 1.054 59.261 58.200 0.013 0.000 0.972 159 S CB -0.125 63.087 63.200 0.021 0.000 0.814 159 S HN 0.405 nan 8.310 nan 0.000 0.477 160 A N 1.449 124.277 122.820 0.014 0.000 1.930 160 A HA 0.092 4.412 4.320 0.000 0.000 0.217 160 A C 2.064 179.648 177.584 -0.001 0.000 1.175 160 A CA 1.242 53.284 52.037 0.009 0.000 0.627 160 A CB -0.706 18.304 19.000 0.016 0.000 0.815 160 A HN 0.623 nan 8.150 nan 0.000 0.443 161 I N -0.406 120.163 120.570 -0.001 0.000 2.286 161 I HA -0.293 3.877 4.170 0.000 0.000 0.248 161 I C 2.375 178.486 176.117 -0.011 0.000 1.115 161 I CA 1.618 62.914 61.300 -0.006 0.000 1.392 161 I CB -0.285 37.714 38.000 -0.003 0.000 1.065 161 I HN 0.305 nan 8.210 nan 0.000 0.418 162 K N 0.302 120.698 120.400 -0.007 0.000 2.097 162 K HA -0.091 4.229 4.320 0.000 0.000 0.205 162 K C 2.069 178.661 176.600 -0.013 0.000 1.050 162 K CA 1.043 57.325 56.287 -0.009 0.000 0.938 162 K CB -0.150 32.348 32.500 -0.004 0.000 0.718 162 K HN 0.142 nan 8.250 nan 0.000 0.442 163 V N 1.693 121.600 119.914 -0.012 0.000 2.343 163 V HA -0.232 3.888 4.120 0.000 0.000 0.247 163 V C 2.163 178.242 176.094 -0.024 0.000 1.051 163 V CA 1.421 63.712 62.300 -0.015 0.000 1.036 163 V CB -0.392 31.423 31.823 -0.013 0.000 0.654 163 V HN 0.252 nan 8.190 nan 0.000 0.451 164 L N 0.436 121.642 121.223 -0.028 0.000 1.994 164 L HA -0.160 4.180 4.340 0.000 0.000 0.208 164 L C 2.388 179.215 176.870 -0.072 0.000 1.071 164 L CA 2.027 56.838 54.840 -0.048 0.000 0.745 164 L CB -0.857 41.178 42.059 -0.040 0.000 0.892 164 L HN 0.349 nan 8.230 nan 0.000 0.431 165 E N -0.393 119.773 120.200 -0.056 0.000 2.118 165 E HA -0.299 4.051 4.350 0.000 0.000 0.195 165 E C 2.126 178.697 176.600 -0.048 0.000 0.992 165 E CA 1.494 57.859 56.400 -0.058 0.000 0.804 165 E CB -0.192 29.488 29.700 -0.034 0.000 0.741 165 E HN 0.512 nan 8.360 nan 0.000 0.458 166 K N 0.731 121.111 120.400 -0.033 0.000 2.097 166 K HA -0.074 4.246 4.320 0.000 0.000 0.205 166 K C 2.044 178.632 176.600 -0.020 0.000 1.050 166 K CA 1.072 57.347 56.287 -0.021 0.000 0.938 166 K CB -0.028 32.463 32.500 -0.014 0.000 0.718 166 K HN 0.063 nan 8.250 nan 0.000 0.442 167 A N 1.127 123.928 122.820 -0.032 0.000 2.014 167 A HA -0.016 4.304 4.320 0.000 0.000 0.218 167 A C 1.981 179.546 177.584 -0.031 0.000 1.163 167 A CA 0.889 52.911 52.037 -0.024 0.000 0.652 167 A CB -0.343 18.637 19.000 -0.032 0.000 0.808 167 A HN 0.330 nan 8.150 nan 0.000 0.449 168 I N -0.766 119.747 120.570 -0.095 0.000 2.286 168 I HA -0.189 3.981 4.170 0.000 0.000 0.245 168 I C 2.485 178.601 176.117 -0.002 0.000 1.104 168 I CA 1.585 62.802 61.300 -0.138 0.000 1.397 168 I CB -0.181 37.639 38.000 -0.301 0.000 1.072 168 I HN 0.337 nan 8.210 nan 0.000 0.417 169 K N 1.546 121.942 120.400 -0.007 0.000 2.057 169 K HA -0.154 4.166 4.320 0.000 0.000 0.206 169 K C 2.200 178.819 176.600 0.031 0.000 1.050 169 K CA 1.396 57.691 56.287 0.014 0.000 0.935 169 K CB -0.102 32.398 32.500 -0.001 0.000 0.715 169 K HN 0.259 nan 8.250 nan 0.000 0.439 170 A N 0.186 123.028 122.820 0.036 0.000 1.978 170 A HA -0.207 4.113 4.320 0.000 0.000 0.220 170 A C 2.000 179.625 177.584 0.067 0.000 1.170 170 A CA 1.430 53.491 52.037 0.040 0.000 0.636 170 A CB -0.754 18.270 19.000 0.040 0.000 0.810 170 A HN 0.614 nan 8.150 nan 0.000 0.448 171 Y N 0.072 120.363 120.300 -0.015 0.000 2.365 171 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 171 Y C 2.369 178.273 175.900 0.007 0.000 1.119 171 Y CA 1.733 59.833 58.100 -0.000 0.000 1.203 171 Y CB -0.153 38.314 38.460 0.012 0.000 1.026 171 Y HN 0.419 nan 8.280 nan 0.000 0.549 172 Q N -0.056 119.760 119.800 0.026 0.000 2.230 172 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 172 Q C 1.080 177.031 176.000 -0.081 0.000 0.963 172 Q CA 0.713 56.499 55.803 -0.028 0.000 0.866 172 Q CB -0.049 28.715 28.738 0.043 0.000 0.931 172 Q HN 0.472 nan 8.270 nan 0.000 0.452 173 G N 0.000 108.758 108.800 -0.070 0.000 5.446 173 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 173 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 173 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925