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 3jyw_1_N DATA FIRST_RESID 4 DATA SEQUENCE YGATSTNPAK SASARGSYLR VSFKNTRETA QAINGWELTK AQKYLEQVLD DATA SEQUENCE HQRAIPFRRF NSSIGRTAQG KEFGVTKARW PAKSVKFVQG LLQNAAANAE DATA SEQUENCE AKGLDATKLY VSHIQVNQAP KQRRRTYRAH GRINKYESSP SHIELVVTEK 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.943 175.900 0.071 0.000 1.272 4 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 4 Y CB 0.000 38.522 38.460 0.104 0.000 1.050 5 G N 0.297 109.142 108.800 0.075 0.000 2.906 5 G HA2 0.197 4.158 3.960 0.001 0.000 0.196 5 G HA3 0.197 4.158 3.960 0.001 0.000 0.196 5 G C 0.206 174.967 174.900 -0.232 0.000 2.215 5 G CA 0.220 45.242 45.100 -0.129 0.000 1.518 5 G HN 0.927 nan 8.290 nan 0.000 0.495 6 A N 0.491 122.978 122.820 -0.554 0.000 2.304 6 A HA 0.753 5.074 4.320 0.001 0.000 0.271 6 A C 0.641 178.179 177.584 -0.076 0.000 1.091 6 A CA 1.195 53.038 52.037 -0.323 0.000 0.812 6 A CB 0.674 19.447 19.000 -0.379 0.000 1.056 6 A HN 1.393 nan 8.150 nan 0.000 0.489 7 T N -0.184 114.360 114.554 -0.017 0.000 2.868 7 T HA 0.275 4.625 4.350 0.001 0.000 0.292 7 T C 0.609 175.350 174.700 0.069 0.000 1.028 7 T CA 0.241 62.364 62.100 0.038 0.000 1.059 7 T CB 0.442 69.322 68.868 0.021 0.000 0.991 7 T HN 0.794 nan 8.240 nan 0.000 0.531 8 S N 2.756 118.510 115.700 0.091 0.000 3.072 8 S HA 0.134 4.604 4.470 0.001 0.000 0.306 8 S C 1.648 176.281 174.600 0.056 0.000 1.207 8 S CA -0.065 58.184 58.200 0.083 0.000 1.008 8 S CB -0.564 62.694 63.200 0.097 0.000 1.390 8 S HN 0.898 nan 8.310 nan 0.000 0.523 9 T N 3.427 118.010 114.554 0.049 0.000 2.778 9 T HA -0.090 4.260 4.350 0.001 0.000 0.269 9 T C 0.613 175.331 174.700 0.030 0.000 1.050 9 T CA 1.275 63.396 62.100 0.036 0.000 1.137 9 T CB -0.334 68.557 68.868 0.038 0.000 0.860 9 T HN 0.753 nan 8.240 nan 0.000 0.468 10 N N -1.233 117.487 118.700 0.033 0.000 2.647 10 N HA 0.165 4.905 4.740 0.001 0.000 0.259 10 N C -2.986 172.542 175.510 0.031 0.000 1.098 10 N CA -1.042 52.025 53.050 0.028 0.000 0.984 10 N CB 1.888 40.388 38.487 0.021 0.000 1.683 10 N HN -0.220 nan 8.380 nan 0.000 0.501 11 P HA 0.046 nan 4.420 nan 0.000 0.234 11 P C 0.649 177.966 177.300 0.028 0.000 1.167 11 P CA 0.755 63.874 63.100 0.033 0.000 0.763 11 P CB 0.245 31.964 31.700 0.031 0.000 0.835 12 A N -0.296 122.538 122.820 0.024 0.000 1.975 12 A HA -0.069 4.251 4.320 0.001 0.000 0.215 12 A C 2.014 179.612 177.584 0.023 0.000 1.170 12 A CA 1.107 53.157 52.037 0.021 0.000 0.656 12 A CB -0.433 18.577 19.000 0.017 0.000 0.821 12 A HN 0.117 nan 8.150 nan 0.000 0.449 13 K N 0.139 120.554 120.400 0.026 0.000 2.166 13 K HA 0.128 4.449 4.320 0.001 0.000 0.201 13 K C 0.496 177.117 176.600 0.036 0.000 1.052 13 K CA 0.427 56.732 56.287 0.030 0.000 0.969 13 K CB 0.014 32.532 32.500 0.030 0.000 0.761 13 K HN 0.327 nan 8.250 nan 0.000 0.459 14 S N 0.372 116.095 115.700 0.037 0.000 2.614 14 S HA 0.477 4.948 4.470 0.001 0.000 0.265 14 S C -0.252 174.368 174.600 0.033 0.000 1.303 14 S CA -0.624 57.599 58.200 0.040 0.000 1.000 14 S CB 1.363 64.590 63.200 0.044 0.000 0.935 14 S HN 0.369 nan 8.310 nan 0.000 0.551 15 A N 1.148 123.984 122.820 0.027 0.000 2.560 15 A HA 0.618 4.939 4.320 0.001 0.000 0.300 15 A C -0.400 177.185 177.584 0.002 0.000 1.062 15 A CA -0.575 51.473 52.037 0.018 0.000 0.767 15 A CB 0.584 19.594 19.000 0.017 0.000 1.288 15 A HN 1.033 nan 8.150 nan 0.000 0.396 16 S N 0.376 116.071 115.700 -0.008 0.000 2.880 16 S HA 1.045 5.515 4.470 0.001 0.000 0.308 16 S C -0.425 174.150 174.600 -0.041 0.000 1.195 16 S CA -0.252 57.921 58.200 -0.046 0.000 0.866 16 S CB 1.337 64.482 63.200 -0.091 0.000 1.254 16 S HN 2.662 nan 8.310 nan 0.000 0.571 17 A N 0.589 123.363 122.820 -0.077 0.000 2.573 17 A HA 0.695 5.016 4.320 0.001 0.000 0.299 17 A C -0.533 177.001 177.584 -0.084 0.000 1.060 17 A CA -0.944 51.065 52.037 -0.046 0.000 0.736 17 A CB 0.963 19.948 19.000 -0.024 0.000 1.280 17 A HN 1.141 nan 8.150 nan 0.000 0.401 18 R N 0.806 121.292 120.500 -0.024 0.000 2.541 18 R HA 0.842 5.182 4.340 0.001 0.000 0.254 18 R C 0.316 176.609 176.300 -0.011 0.000 1.130 18 R CA -0.233 55.868 56.100 0.002 0.000 1.152 18 R CB 1.033 31.446 30.300 0.189 0.000 1.222 18 R HN 1.713 nan 8.270 nan 0.000 0.579 19 G N 0.469 109.251 108.800 -0.030 0.000 4.144 19 G HA2 0.196 4.156 3.960 0.001 0.000 0.261 19 G HA3 0.196 4.156 3.960 0.001 0.000 0.261 19 G C -1.270 173.528 174.900 -0.169 0.000 3.644 19 G CA -0.583 44.463 45.100 -0.089 0.000 0.583 19 G HN 0.466 nan 8.290 nan 0.000 0.247 20 S N -0.105 115.463 115.700 -0.219 0.000 2.681 20 S HA 0.680 5.151 4.470 0.001 0.000 0.299 20 S C 0.030 174.351 174.600 -0.465 0.000 1.113 20 S CA -0.498 57.364 58.200 -0.564 0.000 1.013 20 S CB 0.631 63.354 63.200 -0.795 0.000 1.076 20 S HN 0.782 nan 8.310 nan 0.000 0.534 21 Y N -0.781 119.270 120.300 -0.416 0.000 3.125 21 Y HA -0.188 4.363 4.550 0.001 0.000 0.200 21 Y C -0.219 175.573 175.900 -0.180 0.000 1.373 21 Y CA -0.307 57.649 58.100 -0.240 0.000 1.180 21 Y CB -1.916 36.457 38.460 -0.144 0.000 1.381 21 Y HN 0.348 nan 8.280 nan 0.000 0.501 22 L N 1.026 122.173 121.223 -0.126 0.000 2.360 22 L HA 0.515 4.855 4.340 0.001 0.000 0.271 22 L C 0.749 177.570 176.870 -0.083 0.000 1.057 22 L CA -1.074 53.667 54.840 -0.165 0.000 0.803 22 L CB 1.403 43.260 42.059 -0.337 0.000 1.207 22 L HN 0.262 nan 8.230 nan 0.000 0.445 23 R N 1.750 122.212 120.500 -0.064 0.000 2.216 23 R HA 0.664 5.005 4.340 0.001 0.000 0.332 23 R C -1.018 175.291 176.300 0.015 0.000 1.056 23 R CA -0.442 55.651 56.100 -0.013 0.000 0.901 23 R CB 1.202 31.506 30.300 0.007 0.000 1.039 23 R HN 0.402 nan 8.270 nan 0.000 0.456 24 V N 1.684 121.624 119.914 0.043 0.000 3.177 24 V HA 0.204 4.325 4.120 0.001 0.000 0.287 24 V C -0.920 175.230 176.094 0.094 0.000 1.465 24 V CA -0.709 61.655 62.300 0.107 0.000 1.020 24 V CB 2.620 34.516 31.823 0.121 0.000 1.152 24 V HN 0.944 nan 8.190 nan 0.000 0.448 25 S N 3.354 119.108 115.700 0.089 0.000 2.525 25 S HA 0.190 4.661 4.470 0.001 0.000 0.285 25 S C 0.526 175.162 174.600 0.061 0.000 1.283 25 S CA 0.259 58.494 58.200 0.058 0.000 1.072 25 S CB 0.210 63.426 63.200 0.026 0.000 0.867 25 S HN 0.767 nan 8.310 nan 0.000 0.492 26 F N 5.540 125.423 119.950 -0.111 0.000 2.149 26 F HA 0.068 4.596 4.527 0.001 0.000 0.294 26 F C 2.185 177.836 175.800 -0.247 0.000 1.095 26 F CA 1.852 59.773 58.000 -0.131 0.000 1.276 26 F CB -0.327 38.611 39.000 -0.103 0.000 1.023 26 F HN 0.802 nan 8.300 nan 0.000 0.480 27 K N -0.553 119.579 120.400 -0.446 0.000 2.103 27 K HA -0.119 4.202 4.320 0.001 0.000 0.204 27 K C 1.511 177.711 176.600 -0.667 0.000 1.052 27 K CA 1.642 57.362 56.287 -0.944 0.000 0.945 27 K CB -0.532 31.119 32.500 -1.415 0.000 0.722 27 K HN 0.111 nan 8.250 nan 0.000 0.443 28 N N 1.025 119.484 118.700 -0.401 0.000 2.396 28 N HA -0.095 4.645 4.740 0.001 0.000 0.180 28 N C 1.696 177.077 175.510 -0.216 0.000 1.028 28 N CA 1.778 54.654 53.050 -0.289 0.000 0.893 28 N CB -0.271 38.165 38.487 -0.085 0.000 0.967 28 N HN 0.588 nan 8.380 nan 0.000 0.440 29 T N -0.214 114.213 114.554 -0.211 0.000 2.809 29 T HA -0.075 4.276 4.350 0.001 0.000 0.260 29 T C 1.827 176.418 174.700 -0.182 0.000 1.039 29 T CA 0.661 62.672 62.100 -0.148 0.000 1.141 29 T CB -0.178 68.620 68.868 -0.116 0.000 0.869 29 T HN 0.357 nan 8.240 nan 0.000 0.437 30 R N 1.071 121.408 120.500 -0.272 0.000 2.193 30 R HA 0.233 4.574 4.340 0.001 0.000 0.213 30 R C 2.228 178.452 176.300 -0.126 0.000 1.055 30 R CA 0.994 56.980 56.100 -0.190 0.000 0.995 30 R CB -0.289 29.892 30.300 -0.199 0.000 0.893 30 R HN 0.355 nan 8.270 nan 0.000 0.459 31 E N 1.198 121.276 120.200 -0.204 0.000 2.158 31 E HA -0.044 4.306 4.350 0.001 0.000 0.191 31 E C 1.409 177.942 176.600 -0.112 0.000 0.982 31 E CA 1.490 57.767 56.400 -0.205 0.000 0.823 31 E CB -0.034 29.326 29.700 -0.568 0.000 0.766 31 E HN 0.253 nan 8.360 nan 0.000 0.468 32 T N -0.031 114.461 114.554 -0.102 0.000 2.867 32 T HA -0.052 4.299 4.350 0.001 0.000 0.268 32 T C 1.745 176.444 174.700 -0.002 0.000 1.057 32 T CA 1.112 63.202 62.100 -0.017 0.000 1.136 32 T CB -0.296 68.558 68.868 -0.023 0.000 0.874 32 T HN 0.308 nan 8.240 nan 0.000 0.466 33 A N 1.271 124.071 122.820 -0.034 0.000 1.898 33 A HA -0.153 4.167 4.320 0.001 0.000 0.216 33 A C 2.265 179.856 177.584 0.012 0.000 1.181 33 A CA 1.746 53.764 52.037 -0.031 0.000 0.620 33 A CB -0.721 18.239 19.000 -0.066 0.000 0.819 33 A HN 0.546 nan 8.150 nan 0.000 0.442 34 Q N -0.347 119.474 119.800 0.034 0.000 2.045 34 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 34 Q C 1.968 178.068 176.000 0.167 0.000 0.991 34 Q CA 1.914 57.771 55.803 0.091 0.000 0.851 34 Q CB -0.345 28.448 28.738 0.092 0.000 0.911 34 Q HN 0.589 nan 8.270 nan 0.000 0.418 35 A N 0.389 123.285 122.820 0.126 0.000 2.235 35 A HA 0.031 4.351 4.320 0.001 0.000 0.208 35 A C 1.596 179.089 177.584 -0.151 0.000 1.172 35 A CA 0.797 52.855 52.037 0.035 0.000 0.786 35 A CB -0.449 18.578 19.000 0.045 0.000 0.804 35 A HN 0.647 nan 8.150 nan 0.000 0.479 36 I N -5.249 115.347 120.570 0.043 0.000 4.403 36 I HA 0.330 4.500 4.170 0.001 0.000 0.331 36 I C 0.177 176.390 176.117 0.159 0.000 1.327 36 I CA -0.504 60.817 61.300 0.035 0.000 1.175 36 I CB -0.003 37.992 38.000 -0.009 0.000 1.165 36 I HN 0.046 nan 8.210 nan 0.000 0.413 37 N N 1.846 120.641 118.700 0.158 0.000 2.499 37 N HA 0.474 5.214 4.740 0.001 0.000 0.281 37 N C 1.031 176.535 175.510 -0.011 0.000 1.098 37 N CA 1.533 54.600 53.050 0.028 0.000 0.979 37 N CB 1.393 39.887 38.487 0.012 0.000 1.121 37 N HN 0.474 nan 8.380 nan 0.000 0.466 38 G N 1.730 110.371 108.800 -0.266 0.000 2.454 38 G HA2 -0.284 3.676 3.960 0.001 0.000 0.225 38 G HA3 -0.284 3.676 3.960 0.001 0.000 0.225 38 G C -0.231 174.414 174.900 -0.425 0.000 1.138 38 G CA 0.053 44.913 45.100 -0.400 0.000 0.667 38 G HN 0.575 nan 8.290 nan 0.000 0.512 39 W N 3.455 124.618 121.300 -0.229 0.000 2.158 39 W HA 0.525 5.186 4.660 0.001 0.000 0.339 39 W C 1.121 177.528 176.519 -0.186 0.000 1.294 39 W CA 0.042 57.288 57.345 -0.166 0.000 1.231 39 W CB 0.384 29.749 29.460 -0.158 0.000 1.143 39 W HN 0.594 nan 8.180 nan 0.000 0.571 40 E N 1.636 121.924 120.200 0.145 0.000 2.371 40 E HA 0.162 4.512 4.350 0.001 0.000 0.257 40 E C 0.659 177.302 176.600 0.072 0.000 1.134 40 E CA -0.756 55.695 56.400 0.084 0.000 0.919 40 E CB 0.921 30.691 29.700 0.116 0.000 1.025 40 E HN 0.643 nan 8.360 nan 0.000 0.438 41 L N 1.327 122.575 121.223 0.043 0.000 2.201 41 L HA -0.146 4.194 4.340 0.001 0.000 0.212 41 L C 2.419 179.303 176.870 0.023 0.000 1.105 41 L CA 1.824 56.678 54.840 0.023 0.000 0.775 41 L CB -0.254 41.816 42.059 0.017 0.000 0.913 41 L HN 0.886 nan 8.230 nan 0.000 0.440 42 T N -1.197 113.377 114.554 0.033 0.000 2.904 42 T HA -0.138 4.213 4.350 0.001 0.000 0.267 42 T C 1.861 176.572 174.700 0.019 0.000 1.059 42 T CA 1.277 63.392 62.100 0.025 0.000 1.137 42 T CB 0.022 68.907 68.868 0.029 0.000 0.879 42 T HN 0.360 nan 8.240 nan 0.000 0.467 43 K N 0.492 120.911 120.400 0.032 0.000 2.137 43 K HA 0.229 4.550 4.320 0.001 0.000 0.202 43 K C 2.617 179.176 176.600 -0.069 0.000 1.052 43 K CA 0.861 57.145 56.287 -0.006 0.000 0.961 43 K CB -0.174 32.367 32.500 0.069 0.000 0.741 43 K HN 0.295 nan 8.250 nan 0.000 0.452 44 A N 2.455 125.256 122.820 -0.033 0.000 1.877 44 A HA -0.248 4.072 4.320 0.001 0.000 0.216 44 A C 2.208 179.781 177.584 -0.018 0.000 1.186 44 A CA 1.708 53.717 52.037 -0.047 0.000 0.620 44 A CB -0.609 18.385 19.000 -0.010 0.000 0.822 44 A HN 0.481 nan 8.150 nan 0.000 0.443 45 Q N -0.528 119.266 119.800 -0.010 0.000 2.230 45 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 45 Q C 1.763 177.755 176.000 -0.013 0.000 0.963 45 Q CA 1.485 57.282 55.803 -0.010 0.000 0.866 45 Q CB -0.294 28.440 28.738 -0.007 0.000 0.931 45 Q HN 0.611 nan 8.270 nan 0.000 0.452 46 K N -0.147 120.246 120.400 -0.011 0.000 2.057 46 K HA -0.149 4.172 4.320 0.001 0.000 0.206 46 K C 1.872 178.464 176.600 -0.013 0.000 1.050 46 K CA 1.385 57.663 56.287 -0.015 0.000 0.935 46 K CB -0.206 32.286 32.500 -0.013 0.000 0.715 46 K HN 0.166 nan 8.250 nan 0.000 0.439 47 Y N 1.637 121.831 120.300 -0.175 0.000 2.200 47 Y HA -0.127 4.424 4.550 0.001 0.000 0.290 47 Y C 1.777 177.580 175.900 -0.162 0.000 1.137 47 Y CA 1.216 59.186 58.100 -0.216 0.000 1.163 47 Y CB -0.058 38.209 38.460 -0.322 0.000 0.988 47 Y HN -0.052 nan 8.280 nan 0.000 0.518 48 L N 0.091 121.283 121.223 -0.051 0.000 2.156 48 L HA -0.156 4.185 4.340 0.001 0.000 0.208 48 L C 2.230 179.035 176.870 -0.109 0.000 1.095 48 L CA 1.784 56.569 54.840 -0.092 0.000 0.770 48 L CB -0.672 41.362 42.059 -0.041 0.000 0.914 48 L HN 0.373 nan 8.230 nan 0.000 0.439 49 E N -0.295 119.853 120.200 -0.087 0.000 2.435 49 E HA -0.178 4.173 4.350 0.001 0.000 0.195 49 E C 1.782 178.327 176.600 -0.091 0.000 1.029 49 E CA 0.369 56.726 56.400 -0.072 0.000 0.865 49 E CB 0.024 29.697 29.700 -0.045 0.000 0.833 49 E HN 0.565 nan 8.360 nan 0.000 0.510 50 Q N 0.807 120.516 119.800 -0.152 0.000 2.089 50 Q HA -0.058 4.283 4.340 0.001 0.000 0.195 50 Q C 2.501 178.374 176.000 -0.212 0.000 0.963 50 Q CA 1.638 57.329 55.803 -0.186 0.000 0.834 50 Q CB 0.310 28.887 28.738 -0.268 0.000 0.906 50 Q HN 0.389 nan 8.270 nan 0.000 0.452 51 V N -1.516 118.222 119.914 -0.294 0.000 3.129 51 V HA -0.054 4.067 4.120 0.001 0.000 0.259 51 V C 1.884 177.937 176.094 -0.069 0.000 1.116 51 V CA 0.696 62.848 62.300 -0.247 0.000 1.127 51 V CB -0.295 31.309 31.823 -0.365 0.000 0.742 51 V HN 0.196 nan 8.190 nan 0.000 0.474 52 L N 1.053 122.231 121.223 -0.075 0.000 2.179 52 L HA 0.277 4.618 4.340 0.001 0.000 0.208 52 L C 1.142 178.010 176.870 -0.003 0.000 1.096 52 L CA 1.590 56.406 54.840 -0.039 0.000 0.779 52 L CB -0.406 41.617 42.059 -0.060 0.000 0.922 52 L HN 0.568 nan 8.230 nan 0.000 0.443 53 D N -2.090 118.312 120.400 0.003 0.000 2.507 53 D HA 0.059 4.700 4.640 0.001 0.000 0.280 53 D C -0.408 175.965 176.300 0.121 0.000 1.219 53 D CA -0.392 53.636 54.000 0.046 0.000 1.085 53 D CB 0.382 41.198 40.800 0.027 0.000 1.134 53 D HN 0.127 nan 8.370 nan 0.000 0.583 54 H N 0.923 120.039 119.070 0.076 0.000 2.640 54 H HA 0.270 4.826 4.556 0.001 0.000 0.297 54 H C -0.474 174.951 175.328 0.162 0.000 1.073 54 H CA 0.028 56.178 56.048 0.169 0.000 1.305 54 H CB 1.435 31.239 29.762 0.070 0.000 1.404 54 H HN 0.375 nan 8.280 nan 0.000 0.459 55 Q N 4.332 124.087 119.800 -0.074 0.000 1.962 55 Q HA 0.160 4.501 4.340 0.001 0.000 0.152 55 Q C -0.760 175.046 176.000 -0.323 0.000 0.582 55 Q CA 0.078 55.807 55.803 -0.124 0.000 0.862 55 Q CB 0.883 29.559 28.738 -0.103 0.000 1.048 55 Q HN 0.514 nan 8.270 nan 0.000 0.288 56 R N -0.007 120.152 120.500 -0.567 0.000 2.867 56 R HA 0.899 5.239 4.340 0.001 0.000 0.268 56 R C -1.415 174.060 176.300 -1.375 0.000 1.014 56 R CA -0.158 55.438 56.100 -0.840 0.000 0.946 56 R CB 1.679 31.657 30.300 -0.536 0.000 1.208 56 R HN 0.326 nan 8.270 nan 0.000 0.477 57 A N 1.917 123.863 122.820 -1.457 0.000 2.298 57 A HA 0.657 4.978 4.320 0.001 0.000 0.302 57 A C -0.560 176.645 177.584 -0.632 0.000 1.177 57 A CA -0.656 50.565 52.037 -1.361 0.000 0.912 57 A CB 0.480 18.696 19.000 -1.306 0.000 1.331 57 A HN 0.580 nan 8.150 nan 0.000 0.504 58 I N 0.879 121.264 120.570 -0.308 0.000 2.355 58 I HA 0.283 4.454 4.170 0.001 0.000 0.288 58 I C -2.470 173.716 176.117 0.116 0.000 0.999 58 I CA -2.021 59.298 61.300 0.032 0.000 1.163 58 I CB 1.936 40.074 38.000 0.230 0.000 1.316 58 I HN 0.289 nan 8.210 nan 0.000 0.454 59 P HA 0.081 nan 4.420 nan 0.000 0.271 59 P C -0.770 176.761 177.300 0.384 0.000 1.233 59 P CA 0.135 63.340 63.100 0.175 0.000 0.764 59 P CB 0.164 31.955 31.700 0.151 0.000 0.825 60 F N 3.808 123.807 119.950 0.083 0.000 2.384 60 F HA 0.401 4.928 4.527 0.001 0.000 0.338 60 F C 1.720 177.578 175.800 0.097 0.000 1.103 60 F CA -0.392 57.671 58.000 0.105 0.000 1.157 60 F CB 0.921 39.990 39.000 0.116 0.000 1.167 60 F HN 0.347 nan 8.300 nan 0.000 0.529 61 R N 0.768 121.415 120.500 0.244 0.000 2.977 61 R HA 0.167 4.507 4.340 0.001 0.000 0.161 61 R C 1.898 178.222 176.300 0.040 0.000 0.805 61 R CA -0.417 55.752 56.100 0.114 0.000 1.044 61 R CB 0.306 30.635 30.300 0.048 0.000 1.433 61 R HN 0.286 nan 8.270 nan 0.000 0.570 62 R N 0.590 121.090 120.500 -0.000 0.000 2.115 62 R HA 0.097 4.437 4.340 0.001 0.000 0.230 62 R C 0.306 176.376 176.300 -0.384 0.000 1.111 62 R CA 1.099 57.088 56.100 -0.185 0.000 0.976 62 R CB -0.143 30.036 30.300 -0.202 0.000 0.870 62 R HN 0.027 nan 8.270 nan 0.000 0.445 63 F N 0.750 120.699 119.950 -0.002 0.000 2.538 63 F HA 0.239 4.767 4.527 0.001 0.000 0.325 63 F C 1.280 177.144 175.800 0.106 0.000 1.066 63 F CA -1.013 57.005 58.000 0.031 0.000 0.946 63 F CB 1.173 40.166 39.000 -0.012 0.000 1.199 63 F HN -0.089 nan 8.300 nan 0.000 0.473 64 N N -0.107 118.767 118.700 0.290 0.000 2.123 64 N HA 0.555 5.296 4.740 0.001 0.000 0.202 64 N C -0.695 174.952 175.510 0.229 0.000 1.383 64 N CA -0.117 53.059 53.050 0.209 0.000 0.990 64 N CB -0.030 38.529 38.487 0.120 0.000 1.258 64 N HN 0.598 nan 8.380 nan 0.000 0.335 65 S N -0.929 114.869 115.700 0.163 0.000 3.953 65 S HA -0.118 4.352 4.470 0.001 0.000 0.640 65 S C -0.589 174.074 174.600 0.106 0.000 1.705 65 S CA 0.070 58.351 58.200 0.135 0.000 1.870 65 S CB -1.456 61.833 63.200 0.149 0.000 0.327 65 S HN 1.083 nan 8.310 nan 0.000 1.793 66 S N 1.452 117.202 115.700 0.083 0.000 2.700 66 S HA 0.545 5.015 4.470 0.001 0.000 0.321 66 S C 0.092 174.724 174.600 0.053 0.000 1.161 66 S CA -0.234 58.001 58.200 0.059 0.000 1.078 66 S CB -1.107 62.121 63.200 0.046 0.000 1.302 66 S HN 1.093 nan 8.310 nan 0.000 0.540 67 I N -1.368 119.229 120.570 0.045 0.000 2.865 67 I HA 0.879 5.049 4.170 0.001 0.000 0.302 67 I C 0.030 176.145 176.117 -0.003 0.000 1.140 67 I CA -1.442 59.863 61.300 0.008 0.000 1.021 67 I CB 1.746 39.740 38.000 -0.011 0.000 1.233 67 I HN 0.444 nan 8.210 nan 0.000 0.427 68 G N 3.166 111.952 108.800 -0.023 0.000 2.353 68 G HA2 0.564 4.524 3.960 0.001 0.000 0.284 68 G HA3 0.564 4.524 3.960 0.001 0.000 0.284 68 G C -0.355 174.547 174.900 0.003 0.000 1.172 68 G CA -0.682 44.418 45.100 -0.001 0.000 0.854 68 G HN 0.814 nan 8.290 nan 0.000 0.485 69 R N 0.627 121.136 120.500 0.016 0.000 2.357 69 R HA 0.792 5.133 4.340 0.001 0.000 0.296 69 R C 0.002 176.319 176.300 0.028 0.000 1.052 69 R CA -0.696 55.416 56.100 0.021 0.000 0.988 69 R CB 1.331 31.646 30.300 0.024 0.000 1.025 69 R HN 0.432 nan 8.270 nan 0.000 0.469 70 T N -0.398 114.175 114.554 0.030 0.000 2.661 70 T HA 0.508 4.858 4.350 0.001 0.000 0.305 70 T C 0.207 174.926 174.700 0.031 0.000 1.441 70 T CA -0.071 62.054 62.100 0.041 0.000 0.999 70 T CB 0.933 69.845 68.868 0.074 0.000 1.650 70 T HN 0.547 nan 8.240 nan 0.000 0.489 71 A N 0.177 123.017 122.820 0.034 0.000 2.014 71 A HA 0.094 4.414 4.320 0.001 0.000 0.218 71 A C 1.595 179.180 177.584 0.003 0.000 1.163 71 A CA 1.185 53.235 52.037 0.022 0.000 0.652 71 A CB -0.488 18.528 19.000 0.027 0.000 0.808 71 A HN 0.758 nan 8.150 nan 0.000 0.449 72 Q N -0.276 119.517 119.800 -0.012 0.000 2.239 72 Q HA 0.131 4.471 4.340 0.001 0.000 0.219 72 Q C 1.285 177.238 176.000 -0.079 0.000 0.901 72 Q CA 0.178 55.937 55.803 -0.074 0.000 0.949 72 Q CB 0.018 28.657 28.738 -0.166 0.000 1.038 72 Q HN 0.605 nan 8.270 nan 0.000 0.458 73 G N 0.800 109.585 108.800 -0.025 0.000 2.920 73 G HA2 -0.070 3.891 3.960 0.001 0.000 0.208 73 G HA3 -0.070 3.891 3.960 0.001 0.000 0.208 73 G C 0.311 175.229 174.900 0.029 0.000 1.159 73 G CA -0.181 44.919 45.100 -0.000 0.000 0.784 73 G HN 0.121 nan 8.290 nan 0.000 0.535 74 K N 0.491 120.900 120.400 0.015 0.000 2.349 74 K HA 0.327 4.648 4.320 0.001 0.000 0.288 74 K C 0.458 177.073 176.600 0.025 0.000 1.058 74 K CA 0.081 56.385 56.287 0.028 0.000 0.953 74 K CB 1.547 34.051 32.500 0.007 0.000 0.997 74 K HN 0.312 nan 8.250 nan 0.000 0.477 75 E N 2.410 122.643 120.200 0.055 0.000 3.293 75 E HA 0.097 4.448 4.350 0.001 0.000 0.218 75 E C -0.361 176.147 176.600 -0.153 0.000 1.112 75 E CA 0.022 56.415 56.400 -0.012 0.000 1.642 75 E CB 0.270 30.028 29.700 0.096 0.000 1.630 75 E HN 0.378 nan 8.360 nan 0.000 0.820 76 F N 0.358 120.346 119.950 0.063 0.000 2.809 76 F HA 0.519 5.046 4.527 0.001 0.000 0.347 76 F C 1.202 177.024 175.800 0.037 0.000 1.306 76 F CA -0.273 57.756 58.000 0.050 0.000 1.084 76 F CB 0.186 39.213 39.000 0.044 0.000 1.761 76 F HN 0.009 nan 8.300 nan 0.000 0.485 77 G N 1.016 109.976 108.800 0.266 0.000 3.209 77 G HA2 0.489 4.450 3.960 0.001 0.000 0.274 77 G HA3 0.489 4.450 3.960 0.001 0.000 0.274 77 G C -1.234 173.739 174.900 0.123 0.000 0.850 77 G CA 0.002 45.188 45.100 0.143 0.000 1.907 77 G HN 0.204 nan 8.290 nan 0.000 0.591 78 V N 0.476 120.465 119.914 0.125 0.000 2.914 78 V HA 0.534 4.654 4.120 0.001 0.000 0.314 78 V C 0.791 176.931 176.094 0.076 0.000 1.084 78 V CA -0.414 61.950 62.300 0.107 0.000 0.963 78 V CB 1.957 33.867 31.823 0.146 0.000 1.025 78 V HN 0.435 nan 8.190 nan 0.000 0.432 79 T N 1.107 115.698 114.554 0.062 0.000 3.026 79 T HA 0.172 4.523 4.350 0.001 0.000 0.245 79 T C 0.675 175.397 174.700 0.037 0.000 1.004 79 T CA 0.299 62.426 62.100 0.044 0.000 1.069 79 T CB 0.043 68.934 68.868 0.038 0.000 1.005 79 T HN 0.712 nan 8.240 nan 0.000 0.472 80 K N 0.875 121.302 120.400 0.045 0.000 2.098 80 K HA 0.781 5.101 4.320 0.001 0.000 0.257 80 K C -0.705 175.891 176.600 -0.008 0.000 0.999 80 K CA -0.750 55.552 56.287 0.025 0.000 0.924 80 K CB 1.721 34.252 32.500 0.051 0.000 1.028 80 K HN 0.169 nan 8.250 nan 0.000 0.466 81 A N 1.206 123.957 122.820 -0.116 0.000 2.566 81 A HA 0.672 4.992 4.320 0.001 0.000 0.290 81 A C -1.389 175.885 177.584 -0.517 0.000 1.071 81 A CA -0.977 50.893 52.037 -0.278 0.000 0.658 81 A CB 1.578 20.467 19.000 -0.184 0.000 1.285 81 A HN 0.793 nan 8.150 nan 0.000 0.427 82 R N -1.524 118.490 120.500 -0.809 0.000 2.733 82 R HA 0.450 4.790 4.340 0.001 0.000 0.272 82 R C -2.054 174.172 176.300 -0.123 0.000 1.029 82 R CA -0.547 55.273 56.100 -0.466 0.000 0.888 82 R CB 1.351 31.231 30.300 -0.700 0.000 1.251 82 R HN 0.685 nan 8.270 nan 0.000 0.464 83 W N 2.692 123.887 121.300 -0.175 0.000 1.986 83 W HA 0.332 4.993 4.660 0.001 0.000 0.287 83 W C -2.014 174.483 176.519 -0.036 0.000 0.866 83 W CA -1.588 55.697 57.345 -0.100 0.000 2.056 83 W CB 0.266 29.653 29.460 -0.122 0.000 2.290 83 W HN 0.248 nan 8.180 nan 0.000 0.396 84 P HA 0.391 nan 4.420 nan 0.000 0.272 84 P C 0.165 177.499 177.300 0.058 0.000 1.223 84 P CA 0.296 63.481 63.100 0.141 0.000 0.784 84 P CB 2.354 34.147 31.700 0.155 0.000 0.923 85 A N 1.919 124.742 122.820 0.005 0.000 1.922 85 A HA 0.129 4.449 4.320 0.001 0.000 0.192 85 A C 1.920 179.422 177.584 -0.138 0.000 2.007 85 A CA 0.222 52.232 52.037 -0.046 0.000 1.054 85 A CB -0.537 18.445 19.000 -0.030 0.000 1.106 85 A HN 0.464 nan 8.150 nan 0.000 0.639 86 K N 0.296 120.594 120.400 -0.169 0.000 2.288 86 K HA -0.024 4.296 4.320 0.001 0.000 0.201 86 K C 2.109 178.341 176.600 -0.613 0.000 1.048 86 K CA 1.187 57.263 56.287 -0.351 0.000 0.956 86 K CB -0.017 32.346 32.500 -0.228 0.000 0.746 86 K HN 0.428 nan 8.250 nan 0.000 0.461 87 S N 0.005 115.549 115.700 -0.260 0.000 2.368 87 S HA -0.096 4.374 4.470 0.001 0.000 0.225 87 S C 1.778 176.294 174.600 -0.140 0.000 1.030 87 S CA 1.233 59.372 58.200 -0.101 0.000 0.999 87 S CB -0.056 63.153 63.200 0.014 0.000 0.844 87 S HN 0.160 nan 8.310 nan 0.000 0.459 88 V N 3.311 123.135 119.914 -0.150 0.000 2.548 88 V HA -0.138 3.982 4.120 0.001 0.000 0.249 88 V C 2.387 178.397 176.094 -0.139 0.000 1.055 88 V CA 1.964 64.202 62.300 -0.104 0.000 1.065 88 V CB -0.750 31.026 31.823 -0.079 0.000 0.681 88 V HN 0.695 nan 8.190 nan 0.000 0.462 89 K N -0.091 120.146 120.400 -0.271 0.000 2.211 89 K HA -0.134 4.186 4.320 0.001 0.000 0.203 89 K C 1.957 178.477 176.600 -0.132 0.000 1.050 89 K CA 1.662 57.810 56.287 -0.232 0.000 0.945 89 K CB -0.464 31.870 32.500 -0.277 0.000 0.732 89 K HN 0.335 nan 8.250 nan 0.000 0.451 90 F N 1.746 121.685 119.950 -0.018 0.000 2.128 90 F HA -0.066 4.462 4.527 0.001 0.000 0.295 90 F C 2.354 178.135 175.800 -0.032 0.000 1.100 90 F CA 0.361 58.347 58.000 -0.023 0.000 1.260 90 F CB -0.917 38.067 39.000 -0.026 0.000 1.009 90 F HN -0.220 nan 8.300 nan 0.000 0.476 91 V N -0.258 119.741 119.914 0.142 0.000 2.515 91 V HA -0.253 3.867 4.120 0.001 0.000 0.250 91 V C 2.336 178.442 176.094 0.019 0.000 1.058 91 V CA 1.700 64.032 62.300 0.053 0.000 1.064 91 V CB -0.796 31.039 31.823 0.020 0.000 0.675 91 V HN 0.264 nan 8.190 nan 0.000 0.461 92 Q N 1.310 121.116 119.800 0.010 0.000 2.170 92 Q HA -0.085 4.256 4.340 0.001 0.000 0.203 92 Q C 2.142 178.147 176.000 0.008 0.000 0.976 92 Q CA 1.965 57.766 55.803 -0.003 0.000 0.858 92 Q CB -0.770 27.956 28.738 -0.020 0.000 0.907 92 Q HN 0.556 nan 8.270 nan 0.000 0.433 93 G N -0.160 108.658 108.800 0.030 0.000 2.448 93 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 93 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 93 G C 1.208 176.120 174.900 0.020 0.000 1.135 93 G CA 0.698 45.819 45.100 0.034 0.000 0.784 93 G HN 0.382 nan 8.290 nan 0.000 0.543 94 L N -0.272 120.958 121.223 0.011 0.000 2.131 94 L HA 0.151 4.492 4.340 0.001 0.000 0.206 94 L C 2.737 179.594 176.870 -0.021 0.000 1.087 94 L CA 0.240 55.072 54.840 -0.014 0.000 0.767 94 L CB -0.364 41.674 42.059 -0.036 0.000 0.917 94 L HN 0.135 nan 8.230 nan 0.000 0.441 95 L N -0.285 120.928 121.223 -0.017 0.000 2.131 95 L HA -0.224 4.116 4.340 0.001 0.000 0.210 95 L C 2.726 179.592 176.870 -0.007 0.000 1.092 95 L CA 1.210 56.040 54.840 -0.016 0.000 0.759 95 L CB -0.406 41.645 42.059 -0.013 0.000 0.903 95 L HN 0.381 nan 8.230 nan 0.000 0.435 96 Q N 0.241 120.040 119.800 -0.002 0.000 2.016 96 Q HA -0.228 4.113 4.340 0.001 0.000 0.200 96 Q C 2.105 178.108 176.000 0.004 0.000 0.978 96 Q CA 1.747 57.551 55.803 0.003 0.000 0.833 96 Q CB -0.052 28.690 28.738 0.006 0.000 0.895 96 Q HN 0.478 nan 8.270 nan 0.000 0.427 97 N N -0.700 118.002 118.700 0.004 0.000 2.250 97 N HA -0.101 4.640 4.740 0.001 0.000 0.181 97 N C 1.658 177.170 175.510 0.002 0.000 1.017 97 N CA 0.896 53.949 53.050 0.005 0.000 0.866 97 N CB 0.025 38.516 38.487 0.007 0.000 0.985 97 N HN 0.301 nan 8.380 nan 0.000 0.429 98 A N 0.873 123.690 122.820 -0.005 0.000 1.972 98 A HA 0.036 4.357 4.320 0.001 0.000 0.219 98 A C 2.267 179.853 177.584 0.003 0.000 1.169 98 A CA 1.603 53.636 52.037 -0.006 0.000 0.635 98 A CB -0.606 18.383 19.000 -0.019 0.000 0.810 98 A HN 0.443 nan 8.150 nan 0.000 0.446 99 A N -0.416 122.407 122.820 0.004 0.000 1.970 99 A HA 0.324 4.644 4.320 0.001 0.000 0.216 99 A C 2.417 180.007 177.584 0.010 0.000 1.170 99 A CA 1.576 53.618 52.037 0.009 0.000 0.645 99 A CB -0.749 18.255 19.000 0.008 0.000 0.816 99 A HN 0.888 nan 8.150 nan 0.000 0.447 100 A N 0.634 123.460 122.820 0.009 0.000 1.873 100 A HA -0.157 4.164 4.320 0.001 0.000 0.215 100 A C 1.747 179.339 177.584 0.012 0.000 1.186 100 A CA 1.768 53.811 52.037 0.011 0.000 0.616 100 A CB -0.632 18.375 19.000 0.011 0.000 0.823 100 A HN 0.568 nan 8.150 nan 0.000 0.442 101 N N -0.168 118.540 118.700 0.013 0.000 2.467 101 N HA 0.209 4.949 4.740 0.001 0.000 0.184 101 N C 1.404 176.924 175.510 0.016 0.000 1.106 101 N CA 0.752 53.811 53.050 0.015 0.000 0.892 101 N CB -0.034 38.462 38.487 0.016 0.000 0.969 101 N HN 0.480 nan 8.380 nan 0.000 0.454 102 A N 0.560 123.389 122.820 0.016 0.000 1.970 102 A HA -0.012 4.308 4.320 0.001 0.000 0.216 102 A C 1.881 179.475 177.584 0.018 0.000 1.170 102 A CA 0.874 52.922 52.037 0.019 0.000 0.645 102 A CB 0.017 19.029 19.000 0.020 0.000 0.816 102 A HN 0.083 nan 8.150 nan 0.000 0.447 103 E N 0.057 120.267 120.200 0.016 0.000 2.216 103 E HA -0.005 4.345 4.350 0.001 0.000 0.192 103 E C 2.178 178.786 176.600 0.014 0.000 0.988 103 E CA 0.942 57.351 56.400 0.014 0.000 0.834 103 E CB -0.335 29.373 29.700 0.013 0.000 0.772 103 E HN 0.570 nan 8.360 nan 0.000 0.479 104 A N 1.637 124.466 122.820 0.015 0.000 1.969 104 A HA -0.154 4.167 4.320 0.001 0.000 0.218 104 A C 1.969 179.562 177.584 0.015 0.000 1.169 104 A CA 1.110 53.155 52.037 0.015 0.000 0.635 104 A CB -0.064 18.945 19.000 0.015 0.000 0.810 104 A HN -0.021 nan 8.150 nan 0.000 0.445 105 K N -1.178 119.232 120.400 0.016 0.000 2.031 105 K HA 0.099 4.419 4.320 0.001 0.000 0.205 105 K C 1.170 177.779 176.600 0.015 0.000 1.049 105 K CA 1.002 57.300 56.287 0.017 0.000 0.939 105 K CB -0.863 31.648 32.500 0.019 0.000 0.717 105 K HN 1.015 nan 8.250 nan 0.000 0.438 106 G N 0.909 109.718 108.800 0.015 0.000 2.629 106 G HA2 -0.122 3.838 3.960 0.001 0.000 0.154 106 G HA3 -0.122 3.838 3.960 0.001 0.000 0.154 106 G C -0.011 174.897 174.900 0.014 0.000 1.077 106 G CA -0.138 44.970 45.100 0.014 0.000 0.831 106 G HN 0.090 nan 8.290 nan 0.000 0.495 107 L N -0.880 120.353 121.223 0.017 0.000 2.630 107 L HA 0.765 5.105 4.340 0.001 0.000 0.170 107 L C 0.665 177.546 176.870 0.019 0.000 1.724 107 L CA -0.430 54.421 54.840 0.019 0.000 3.098 107 L CB 0.345 42.418 42.059 0.023 0.000 2.970 107 L HN 0.143 nan 8.230 nan 0.000 0.834 108 D N -0.970 119.443 120.400 0.023 0.000 2.735 108 D HA 0.334 4.975 4.640 0.001 0.000 0.291 108 D C 0.518 176.834 176.300 0.027 0.000 1.205 108 D CA -0.021 53.992 54.000 0.023 0.000 0.777 108 D CB 1.086 41.900 40.800 0.023 0.000 1.234 108 D HN 0.457 nan 8.370 nan 0.000 0.520 109 A N 0.727 123.561 122.820 0.024 0.000 1.884 109 A HA -0.216 4.105 4.320 0.001 0.000 0.219 109 A C 2.048 179.647 177.584 0.026 0.000 1.197 109 A CA 2.338 54.389 52.037 0.024 0.000 0.637 109 A CB -0.664 18.347 19.000 0.019 0.000 0.827 109 A HN 0.418 nan 8.150 nan 0.000 0.450 110 T N -1.881 112.687 114.554 0.024 0.000 2.995 110 T HA -0.040 4.310 4.350 0.001 0.000 0.269 110 T C 1.607 176.327 174.700 0.033 0.000 1.091 110 T CA 1.590 63.704 62.100 0.024 0.000 1.128 110 T CB -0.236 68.644 68.868 0.019 0.000 0.891 110 T HN 0.456 nan 8.240 nan 0.000 0.492 111 K N 0.602 121.024 120.400 0.038 0.000 2.372 111 K HA 0.241 4.562 4.320 0.001 0.000 0.200 111 K C 0.144 176.783 176.600 0.066 0.000 1.022 111 K CA -0.204 56.111 56.287 0.048 0.000 1.125 111 K CB 0.071 32.594 32.500 0.039 0.000 0.855 111 K HN 0.386 nan 8.250 nan 0.000 0.524 112 L N 1.374 122.637 121.223 0.066 0.000 2.453 112 L HA 0.116 4.456 4.340 0.001 0.000 0.261 112 L C 0.260 177.209 176.870 0.132 0.000 1.179 112 L CA -0.689 54.206 54.840 0.093 0.000 0.813 112 L CB 0.075 42.179 42.059 0.074 0.000 1.110 112 L HN 0.035 nan 8.230 nan 0.000 0.466 113 Y N 1.080 121.391 120.300 0.019 0.000 2.335 113 Y HA 0.257 4.807 4.550 0.001 0.000 0.331 113 Y C -0.121 175.795 175.900 0.026 0.000 1.094 113 Y CA -0.385 57.727 58.100 0.020 0.000 1.253 113 Y CB 1.047 39.512 38.460 0.007 0.000 1.203 113 Y HN 0.152 nan 8.280 nan 0.000 0.508 114 V N 7.568 127.265 119.914 -0.362 0.000 2.389 114 V HA 0.063 4.183 4.120 0.001 0.000 0.264 114 V C 0.640 176.453 176.094 -0.469 0.000 1.049 114 V CA 0.675 62.806 62.300 -0.280 0.000 0.932 114 V CB 0.405 32.110 31.823 -0.195 0.000 1.011 114 V HN 1.029 nan 8.190 nan 0.000 0.475 115 S N 3.197 118.844 115.700 -0.089 0.000 2.355 115 S HA 0.026 4.496 4.470 0.001 0.000 0.216 115 S C 0.724 175.379 174.600 0.091 0.000 1.037 115 S CA 0.219 58.477 58.200 0.097 0.000 0.955 115 S CB -0.075 63.266 63.200 0.235 0.000 0.877 115 S HN 0.801 nan 8.310 nan 0.000 0.488 116 H N 0.173 119.229 119.070 -0.023 0.000 2.489 116 H HA 0.745 5.302 4.556 0.001 0.000 0.343 116 H C -1.595 173.704 175.328 -0.048 0.000 1.086 116 H CA -1.067 54.966 56.048 -0.025 0.000 1.198 116 H CB 1.381 31.132 29.762 -0.018 0.000 1.490 116 H HN 0.398 nan 8.280 nan 0.000 0.504 117 I N 4.622 124.978 120.570 -0.357 0.000 2.702 117 I HA 0.136 4.306 4.170 0.001 0.000 0.287 117 I C -2.023 173.929 176.117 -0.274 0.000 1.342 117 I CA -0.182 60.774 61.300 -0.573 0.000 1.063 117 I CB 1.961 39.783 38.000 -0.296 0.000 1.331 117 I HN 0.694 nan 8.210 nan 0.000 0.427 118 Q N 4.346 124.003 119.800 -0.239 0.000 2.885 118 Q HA 0.753 5.094 4.340 0.001 0.000 0.353 118 Q C -1.759 174.230 176.000 -0.018 0.000 0.784 118 Q CA -0.240 55.545 55.803 -0.029 0.000 0.840 118 Q CB 2.370 31.166 28.738 0.095 0.000 1.306 118 Q HN 0.553 nan 8.270 nan 0.000 0.510 119 V N -1.005 118.914 119.914 0.009 0.000 2.925 119 V HA 0.808 4.929 4.120 0.001 0.000 0.311 119 V C -1.286 174.896 176.094 0.147 0.000 1.104 119 V CA -0.684 61.645 62.300 0.049 0.000 0.954 119 V CB 1.962 33.750 31.823 -0.058 0.000 1.022 119 V HN 0.796 nan 8.190 nan 0.000 0.427 120 N N 2.290 121.130 118.700 0.234 0.000 2.459 120 N HA 0.749 5.489 4.740 0.001 0.000 0.288 120 N C -0.953 174.760 175.510 0.338 0.000 1.186 120 N CA -0.837 52.330 53.050 0.195 0.000 0.917 120 N CB 1.658 40.118 38.487 -0.044 0.000 1.219 120 N HN 0.953 nan 8.380 nan 0.000 0.525 121 Q N -0.247 119.677 119.800 0.207 0.000 2.426 121 Q HA 0.671 5.011 4.340 0.001 0.000 0.278 121 Q C -1.623 174.391 176.000 0.023 0.000 1.007 121 Q CA -0.628 55.255 55.803 0.133 0.000 0.850 121 Q CB 1.767 30.456 28.738 -0.082 0.000 1.427 121 Q HN 0.736 nan 8.270 nan 0.000 0.391 122 A N 2.365 125.199 122.820 0.024 0.000 1.703 122 A HA 0.443 4.763 4.320 0.001 0.000 0.152 122 A C -2.290 175.309 177.584 0.025 0.000 1.447 122 A CA 0.178 52.219 52.037 0.006 0.000 1.675 122 A CB -0.560 18.435 19.000 -0.009 0.000 1.582 122 A HN 0.664 nan 8.150 nan 0.000 0.983 123 P HA 0.582 nan 4.420 nan 0.000 0.276 123 P C -1.217 176.115 177.300 0.053 0.000 1.252 123 P CA 0.055 63.190 63.100 0.059 0.000 0.802 123 P CB 0.755 32.507 31.700 0.087 0.000 1.035 124 K N 0.763 121.176 120.400 0.022 0.000 2.138 124 K HA 0.316 4.636 4.320 0.001 0.000 0.263 124 K C 0.015 176.623 176.600 0.013 0.000 0.965 124 K CA -0.431 55.859 56.287 0.005 0.000 0.868 124 K CB 0.813 33.303 32.500 -0.016 0.000 1.083 124 K HN 0.259 nan 8.250 nan 0.000 0.443 125 Q N 2.905 122.713 119.800 0.014 0.000 2.465 125 Q HA 0.248 4.588 4.340 0.001 0.000 0.237 125 Q C -0.565 175.435 176.000 0.000 0.000 1.051 125 Q CA -0.228 55.580 55.803 0.008 0.000 0.874 125 Q CB 0.850 29.601 28.738 0.022 0.000 1.207 125 Q HN 0.291 nan 8.270 nan 0.000 0.508 126 R N 1.971 122.469 120.500 -0.003 0.000 2.248 126 R HA 0.369 4.710 4.340 0.001 0.000 0.328 126 R C 0.216 176.523 176.300 0.011 0.000 1.067 126 R CA -0.118 55.982 56.100 -0.000 0.000 0.924 126 R CB 1.141 31.438 30.300 -0.006 0.000 1.013 126 R HN 0.360 nan 8.270 nan 0.000 0.454 127 R N 2.147 122.665 120.500 0.030 0.000 2.744 127 R HA 0.444 4.785 4.340 0.001 0.000 0.279 127 R C -0.921 175.426 176.300 0.078 0.000 0.977 127 R CA -0.825 55.312 56.100 0.061 0.000 0.906 127 R CB 1.511 31.871 30.300 0.099 0.000 1.197 127 R HN 0.412 nan 8.270 nan 0.000 0.463 128 R N 1.255 121.781 120.500 0.044 0.000 2.725 128 R HA 0.502 4.843 4.340 0.001 0.000 0.277 128 R C -1.216 175.013 176.300 -0.119 0.000 0.987 128 R CA -0.717 55.361 56.100 -0.036 0.000 0.901 128 R CB 2.588 32.795 30.300 -0.155 0.000 1.207 128 R HN 0.783 nan 8.270 nan 0.000 0.463 129 T N 1.243 115.654 114.554 -0.237 0.000 2.896 129 T HA 0.539 4.890 4.350 0.001 0.000 0.297 129 T C -0.894 173.617 174.700 -0.314 0.000 1.108 129 T CA -0.527 61.368 62.100 -0.342 0.000 1.004 129 T CB 1.253 69.649 68.868 -0.787 0.000 1.159 129 T HN 0.251 nan 8.240 nan 0.000 0.499 130 Y N 0.653 120.870 120.300 -0.138 0.000 2.408 130 Y HA 0.767 5.318 4.550 0.001 0.000 0.324 130 Y C 1.053 176.917 175.900 -0.059 0.000 1.302 130 Y CA -0.798 57.261 58.100 -0.070 0.000 1.384 130 Y CB 0.847 39.277 38.460 -0.049 0.000 1.367 130 Y HN 0.183 nan 8.280 nan 0.000 0.525 131 R N -0.296 120.296 120.500 0.154 0.000 2.810 131 R HA 0.698 5.038 4.340 0.001 0.000 0.266 131 R C -1.107 175.268 176.300 0.125 0.000 1.061 131 R CA -1.283 54.875 56.100 0.096 0.000 0.943 131 R CB 1.280 31.610 30.300 0.051 0.000 1.237 131 R HN 0.764 nan 8.270 nan 0.000 0.459 132 A N 0.294 123.181 122.820 0.111 0.000 2.425 132 A HA 0.387 4.708 4.320 0.001 0.000 0.242 132 A C -0.682 177.062 177.584 0.267 0.000 1.077 132 A CA 0.366 52.515 52.037 0.188 0.000 0.781 132 A CB -0.245 18.892 19.000 0.228 0.000 1.020 132 A HN 0.837 nan 8.150 nan 0.000 0.494 133 H N -0.781 118.306 119.070 0.029 0.000 3.004 133 H HA -0.087 4.469 4.556 0.001 0.000 0.311 133 H C 1.029 176.378 175.328 0.036 0.000 1.311 133 H CA 1.386 57.450 56.048 0.026 0.000 1.182 133 H CB -1.879 27.895 29.762 0.021 0.000 1.400 133 H HN 2.310 nan 8.280 nan 0.000 0.432 134 G N 0.148 109.024 108.800 0.127 0.000 2.295 134 G HA2 -0.361 3.600 3.960 0.001 0.000 0.287 134 G HA3 -0.361 3.600 3.960 0.001 0.000 0.287 134 G C 0.255 175.235 174.900 0.133 0.000 1.055 134 G CA 0.589 45.755 45.100 0.109 0.000 0.922 134 G HN 0.790 nan 8.290 nan 0.000 0.503 135 R N -0.372 120.221 120.500 0.156 0.000 2.711 135 R HA 0.796 5.136 4.340 0.001 0.000 0.284 135 R C 0.203 176.553 176.300 0.083 0.000 0.968 135 R CA -1.133 55.030 56.100 0.105 0.000 0.924 135 R CB 0.934 31.286 30.300 0.086 0.000 1.162 135 R HN 0.553 nan 8.270 nan 0.000 0.465 136 I N 1.105 121.662 120.570 -0.022 0.000 2.478 136 I HA 0.508 4.678 4.170 0.001 0.000 0.287 136 I C -1.119 174.946 176.117 -0.086 0.000 1.042 136 I CA -1.174 60.032 61.300 -0.156 0.000 1.067 136 I CB 2.027 39.851 38.000 -0.293 0.000 1.233 136 I HN 0.388 nan 8.210 nan 0.000 0.431 137 N N 3.830 122.488 118.700 -0.069 0.000 2.518 137 N HA 0.406 5.146 4.740 0.001 0.000 0.284 137 N C -0.814 174.698 175.510 0.003 0.000 1.230 137 N CA -0.889 52.152 53.050 -0.014 0.000 0.941 137 N CB 1.501 40.002 38.487 0.022 0.000 1.219 137 N HN 0.613 nan 8.380 nan 0.000 0.560 138 K N 0.291 120.712 120.400 0.035 0.000 2.326 138 K HA 0.042 4.363 4.320 0.001 0.000 0.275 138 K C -1.022 175.670 176.600 0.153 0.000 1.018 138 K CA 0.264 56.584 56.287 0.054 0.000 0.962 138 K CB 0.281 32.795 32.500 0.023 0.000 0.953 138 K HN 0.569 nan 8.250 nan 0.000 0.475 139 Y N 2.496 122.774 120.300 -0.037 0.000 2.885 139 Y HA 0.195 4.746 4.550 0.001 0.000 0.258 139 Y C -1.252 174.638 175.900 -0.017 0.000 0.926 139 Y CA -0.500 57.586 58.100 -0.023 0.000 1.121 139 Y CB 0.532 38.977 38.460 -0.024 0.000 1.213 139 Y HN 0.648 nan 8.280 nan 0.000 0.648 140 E N 0.546 120.717 120.200 -0.048 0.000 2.248 140 E HA 0.495 4.846 4.350 0.001 0.000 0.272 140 E C -0.153 176.387 176.600 -0.100 0.000 1.008 140 E CA -0.700 55.672 56.400 -0.047 0.000 0.856 140 E CB 1.315 30.996 29.700 -0.032 0.000 1.120 140 E HN 0.382 nan 8.360 nan 0.000 0.397 141 S N 0.450 116.112 115.700 -0.064 0.000 2.654 141 S HA 0.384 4.855 4.470 0.001 0.000 0.283 141 S C -0.153 174.413 174.600 -0.056 0.000 1.180 141 S CA -0.928 57.235 58.200 -0.062 0.000 1.021 141 S CB 1.469 64.652 63.200 -0.028 0.000 1.018 141 S HN 0.272 nan 8.310 nan 0.000 0.532 142 S N 3.472 119.141 115.700 -0.051 0.000 2.404 142 S HA 0.391 4.861 4.470 0.001 0.000 0.309 142 S C -2.514 172.094 174.600 0.014 0.000 1.076 142 S CA -1.088 57.061 58.200 -0.085 0.000 1.095 142 S CB 0.600 63.741 63.200 -0.098 0.000 0.972 142 S HN 0.619 nan 8.310 nan 0.000 0.484 143 P HA 0.181 nan 4.420 nan 0.000 0.268 143 P C -0.763 176.580 177.300 0.073 0.000 1.541 143 P CA -0.304 62.818 63.100 0.037 0.000 1.093 143 P CB 0.109 31.888 31.700 0.132 0.000 1.551 144 S N 2.908 118.657 115.700 0.081 0.000 2.481 144 S HA 0.136 4.607 4.470 0.001 0.000 0.276 144 S C 0.082 174.638 174.600 -0.074 0.000 1.247 144 S CA -0.161 58.128 58.200 0.148 0.000 1.053 144 S CB -0.341 62.913 63.200 0.091 0.000 0.925 144 S HN 0.408 nan 8.310 nan 0.000 0.491 145 H N 2.505 121.569 119.070 -0.010 0.000 2.788 145 H HA 0.342 4.899 4.556 0.001 0.000 0.254 145 H C -0.146 175.179 175.328 -0.006 0.000 1.541 145 H CA -0.291 55.727 56.048 -0.050 0.000 1.295 145 H CB -0.424 29.324 29.762 -0.023 0.000 1.592 145 H HN 0.474 nan 8.280 nan 0.000 0.545 146 I N 1.401 121.968 120.570 -0.004 0.000 2.325 146 I HA 0.210 4.381 4.170 0.001 0.000 0.291 146 I C 0.706 176.770 176.117 -0.088 0.000 1.019 146 I CA -0.176 61.096 61.300 -0.048 0.000 1.302 146 I CB 1.029 38.993 38.000 -0.059 0.000 1.401 146 I HN 0.526 nan 8.210 nan 0.000 0.485 147 E N 5.946 126.036 120.200 -0.184 0.000 2.568 147 E HA 0.621 4.971 4.350 0.001 0.000 0.242 147 E C -1.405 175.019 176.600 -0.295 0.000 0.945 147 E CA -0.859 55.363 56.400 -0.297 0.000 0.918 147 E CB 2.192 31.603 29.700 -0.481 0.000 1.386 147 E HN 0.325 nan 8.360 nan 0.000 0.426 148 L N 2.208 123.269 121.223 -0.271 0.000 2.845 148 L HA 0.253 4.594 4.340 0.001 0.000 0.253 148 L C -1.862 174.927 176.870 -0.135 0.000 0.959 148 L CA -0.284 54.435 54.840 -0.202 0.000 1.001 148 L CB 1.011 42.995 42.059 -0.126 0.000 1.374 148 L HN 0.275 nan 8.230 nan 0.000 0.469 149 V N 4.700 124.560 119.914 -0.091 0.000 2.439 149 V HA 0.589 4.710 4.120 0.001 0.000 0.282 149 V C 0.367 176.465 176.094 0.007 0.000 1.039 149 V CA -0.603 61.690 62.300 -0.011 0.000 0.913 149 V CB 1.852 33.714 31.823 0.065 0.000 0.983 149 V HN 0.505 nan 8.190 nan 0.000 0.460 150 V N 1.639 121.565 119.914 0.021 0.000 2.667 150 V HA 0.852 4.972 4.120 0.001 0.000 0.308 150 V C -0.184 175.954 176.094 0.074 0.000 1.048 150 V CA -0.287 62.041 62.300 0.047 0.000 0.928 150 V CB 1.646 33.490 31.823 0.034 0.000 1.004 150 V HN 0.826 nan 8.190 nan 0.000 0.444 151 T N 1.381 116.005 114.554 0.118 0.000 2.926 151 T HA 0.398 4.749 4.350 0.001 0.000 0.289 151 T C -0.484 174.270 174.700 0.089 0.000 1.054 151 T CA -0.518 61.644 62.100 0.104 0.000 1.015 151 T CB 1.756 70.700 68.868 0.127 0.000 1.167 151 T HN 1.076 nan 8.240 nan 0.000 0.526 152 E N 2.376 122.607 120.200 0.053 0.000 2.265 152 E HA 0.253 4.604 4.350 0.001 0.000 0.272 152 E C -0.408 176.207 176.600 0.025 0.000 1.067 152 E CA -0.163 56.259 56.400 0.036 0.000 0.900 152 E CB 0.314 30.026 29.700 0.020 0.000 1.017 152 E HN 0.325 nan 8.360 nan 0.000 0.431 153 K N 0.000 120.421 120.400 0.036 0.000 2.780 153 K HA 0.000 4.321 4.320 0.001 0.000 0.191 153 K CA 0.000 56.300 56.287 0.021 0.000 0.838 153 K CB 0.000 32.533 32.500 0.055 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543