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 1o16_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKDGVTSL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.294 176.300 -0.010 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 1 V N 2.442 122.344 119.914 -0.020 0.000 2.686 1 V HA 0.583 4.702 4.120 -0.002 0.000 0.306 1 V C -0.802 175.262 176.094 -0.049 0.000 1.065 1 V CA -0.627 61.670 62.300 -0.005 0.000 0.894 1 V CB 2.040 33.870 31.823 0.012 0.000 1.004 1 V HN 0.798 nan 8.190 nan 0.000 0.424 2 L N 3.439 124.609 121.223 -0.089 0.000 2.399 2 L HA 0.593 4.932 4.340 -0.002 0.000 0.266 2 L C 0.871 177.673 176.870 -0.114 0.000 1.114 2 L CA 0.604 55.270 54.840 -0.291 0.000 0.804 2 L CB 1.759 43.251 42.059 -0.946 0.000 1.146 2 L HN 0.905 nan 8.230 nan 0.000 0.451 3 S N 0.198 115.827 115.700 -0.118 0.000 2.645 3 S HA 0.221 4.690 4.470 -0.002 0.000 0.266 3 S C 0.904 175.563 174.600 0.098 0.000 1.258 3 S CA -0.357 57.849 58.200 0.011 0.000 0.990 3 S CB 1.088 64.281 63.200 -0.012 0.000 0.967 3 S HN 0.616 nan 8.310 nan 0.000 0.556 4 E N 1.480 121.777 120.200 0.163 0.000 2.077 4 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 4 E C 2.022 178.718 176.600 0.160 0.000 0.989 4 E CA 1.918 58.451 56.400 0.221 0.000 0.800 4 E CB -1.183 28.601 29.700 0.139 0.000 0.746 4 E HN 0.851 nan 8.360 nan 0.000 0.452 5 G N 0.218 109.064 108.800 0.076 0.000 2.440 5 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.218 5 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.218 5 G C 1.454 176.370 174.900 0.026 0.000 1.154 5 G CA 0.921 46.047 45.100 0.043 0.000 0.767 5 G HN 0.374 nan 8.290 nan 0.000 0.552 6 E N -0.487 119.692 120.200 -0.035 0.000 2.072 6 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 6 E C 2.206 178.755 176.600 -0.085 0.000 0.985 6 E CA 0.674 57.001 56.400 -0.122 0.000 0.801 6 E CB -0.209 29.332 29.700 -0.265 0.000 0.750 6 E HN 0.706 nan 8.360 nan 0.000 0.452 7 W N 1.335 122.649 121.300 0.022 0.000 2.342 7 W HA -0.190 4.469 4.660 -0.002 0.000 0.297 7 W C 2.549 179.095 176.519 0.045 0.000 1.213 7 W CA 0.280 57.641 57.345 0.027 0.000 1.251 7 W CB 0.071 29.543 29.460 0.019 0.000 1.136 7 W HN 0.075 nan 8.180 nan 0.000 0.526 8 Q N 0.205 120.166 119.800 0.268 0.000 2.124 8 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 8 Q C 2.213 178.324 176.000 0.185 0.000 0.977 8 Q CA 1.338 57.254 55.803 0.189 0.000 0.850 8 Q CB -0.951 27.857 28.738 0.116 0.000 0.901 8 Q HN 0.456 nan 8.270 nan 0.000 0.429 9 L N -0.374 120.935 121.223 0.143 0.000 2.093 9 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 9 L C 2.396 179.397 176.870 0.218 0.000 1.085 9 L CA 0.621 55.551 54.840 0.151 0.000 0.755 9 L CB -0.416 41.684 42.059 0.069 0.000 0.904 9 L HN 0.024 nan 8.230 nan 0.000 0.435 10 V N 0.111 120.147 119.914 0.203 0.000 2.270 10 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 10 V C 2.309 178.576 176.094 0.289 0.000 1.043 10 V CA 1.600 64.046 62.300 0.243 0.000 1.014 10 V CB -0.312 31.644 31.823 0.222 0.000 0.645 10 V HN 0.341 nan 8.190 nan 0.000 0.447 11 L N -0.588 120.805 121.223 0.283 0.000 2.201 11 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 11 L C 2.531 179.551 176.870 0.251 0.000 1.105 11 L CA 1.500 56.495 54.840 0.260 0.000 0.775 11 L CB -0.758 41.422 42.059 0.201 0.000 0.913 11 L HN 0.470 nan 8.230 nan 0.000 0.440 12 H N -0.377 118.781 119.070 0.146 0.000 2.326 12 H HA -0.152 4.403 4.556 -0.002 0.000 0.301 12 H C 2.114 177.483 175.328 0.068 0.000 1.081 12 H CA 1.909 58.015 56.048 0.096 0.000 1.334 12 H CB -0.043 29.769 29.762 0.084 0.000 1.385 12 H HN 0.037 nan 8.280 nan 0.000 0.504 13 V N 0.296 120.226 119.914 0.028 0.000 2.548 13 V HA -0.134 3.985 4.120 -0.002 0.000 0.249 13 V C 2.084 178.072 176.094 -0.176 0.000 1.055 13 V CA 1.520 63.746 62.300 -0.123 0.000 1.065 13 V CB -0.569 31.325 31.823 0.118 0.000 0.681 13 V HN 0.689 nan 8.190 nan 0.000 0.462 14 W N 0.434 121.646 121.300 -0.148 0.000 2.402 14 W HA -0.150 4.509 4.660 -0.002 0.000 0.286 14 W C 2.254 178.653 176.519 -0.199 0.000 1.221 14 W CA 1.448 58.696 57.345 -0.161 0.000 1.257 14 W CB -0.196 29.227 29.460 -0.062 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 A N 0.797 123.572 122.820 -0.074 0.000 1.972 15 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 15 A C 1.960 179.377 177.584 -0.277 0.000 1.169 15 A CA 1.587 53.545 52.037 -0.133 0.000 0.635 15 A CB -0.533 18.423 19.000 -0.074 0.000 0.810 15 A HN 0.075 nan 8.150 nan 0.000 0.446 16 K N -0.333 119.824 120.400 -0.405 0.000 2.103 16 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 16 K C 1.941 178.234 176.600 -0.513 0.000 1.052 16 K CA 1.131 57.159 56.287 -0.432 0.000 0.945 16 K CB -1.027 31.097 32.500 -0.627 0.000 0.722 16 K HN 0.339 nan 8.250 nan 0.000 0.443 17 V N 2.074 121.491 119.914 -0.829 0.000 2.392 17 V HA -0.208 3.910 4.120 -0.002 0.000 0.249 17 V C 1.956 177.509 176.094 -0.901 0.000 1.059 17 V CA 1.682 63.231 62.300 -1.252 0.000 1.051 17 V CB -0.475 30.402 31.823 -1.577 0.000 0.658 17 V HN 0.380 nan 8.190 nan 0.000 0.455 18 E N -0.040 119.759 120.200 -0.667 0.000 2.409 18 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 18 E C 2.143 178.617 176.600 -0.210 0.000 1.024 18 E CA 0.795 56.969 56.400 -0.377 0.000 0.861 18 E CB -0.181 29.374 29.700 -0.241 0.000 0.788 18 E HN 0.634 nan 8.360 nan 0.000 0.521 19 A N 1.183 123.889 122.820 -0.190 0.000 2.066 19 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 19 A C 0.932 178.493 177.584 -0.038 0.000 1.157 19 A CA 0.949 52.937 52.037 -0.083 0.000 0.670 19 A CB 0.336 19.307 19.000 -0.048 0.000 0.804 19 A HN 0.097 nan 8.150 nan 0.000 0.453 20 D N -1.409 118.975 120.400 -0.028 0.000 2.823 20 D HA 0.284 4.923 4.640 -0.002 0.000 0.255 20 D C 0.652 177.003 176.300 0.085 0.000 1.257 20 D CA -0.231 53.801 54.000 0.053 0.000 0.803 20 D CB 0.291 41.158 40.800 0.113 0.000 1.384 20 D HN -0.126 nan 8.370 nan 0.000 0.541 21 V N 1.542 121.438 119.914 -0.031 0.000 2.343 21 V HA -0.180 3.939 4.120 -0.002 0.000 0.247 21 V C 2.614 178.717 176.094 0.015 0.000 1.051 21 V CA 2.228 64.498 62.300 -0.051 0.000 1.036 21 V CB -0.707 31.085 31.823 -0.052 0.000 0.654 21 V HN 0.558 nan 8.190 nan 0.000 0.451 22 A N 0.605 123.433 122.820 0.012 0.000 1.902 22 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 22 A C 2.429 180.010 177.584 -0.006 0.000 1.181 22 A CA 2.056 54.095 52.037 0.003 0.000 0.623 22 A CB -1.269 17.727 19.000 -0.007 0.000 0.818 22 A HN 0.531 nan 8.150 nan 0.000 0.443 23 G N -1.294 107.503 108.800 -0.004 0.000 2.421 23 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 23 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 23 G C 1.384 176.222 174.900 -0.104 0.000 1.171 23 G CA 1.304 46.364 45.100 -0.066 0.000 0.775 23 G HN 0.687 nan 8.290 nan 0.000 0.543 24 H N 0.140 119.152 119.070 -0.097 0.000 2.389 24 H HA 0.066 4.620 4.556 -0.002 0.000 0.299 24 H C 2.800 178.079 175.328 -0.082 0.000 1.081 24 H CA 1.155 57.141 56.048 -0.104 0.000 1.345 24 H CB -0.333 29.334 29.762 -0.158 0.000 1.393 24 H HN 0.352 nan 8.280 nan 0.000 0.520 25 G N 0.172 109.003 108.800 0.052 0.000 2.418 25 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 25 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 25 G C 1.487 176.367 174.900 -0.033 0.000 1.158 25 G CA 0.711 45.821 45.100 0.017 0.000 0.771 25 G HN 0.399 nan 8.290 nan 0.000 0.545 26 Q N 0.015 119.783 119.800 -0.054 0.000 2.020 26 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 26 Q C 2.344 178.290 176.000 -0.089 0.000 0.982 26 Q CA 1.393 57.147 55.803 -0.083 0.000 0.838 26 Q CB -0.130 28.557 28.738 -0.085 0.000 0.899 26 Q HN 0.312 nan 8.270 nan 0.000 0.423 27 D N 0.604 120.952 120.400 -0.088 0.000 2.116 27 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 27 D C 1.831 178.093 176.300 -0.064 0.000 0.998 27 D CA 1.114 55.065 54.000 -0.082 0.000 0.836 27 D CB -0.202 40.531 40.800 -0.112 0.000 0.951 27 D HN 0.244 nan 8.370 nan 0.000 0.449 28 I N 0.292 120.831 120.570 -0.052 0.000 2.163 28 I HA -0.221 3.947 4.170 -0.002 0.000 0.240 28 I C 2.458 178.483 176.117 -0.154 0.000 1.081 28 I CA 0.691 61.963 61.300 -0.046 0.000 1.353 28 I CB -0.165 37.841 38.000 0.009 0.000 1.054 28 I HN -0.013 nan 8.210 nan 0.000 0.407 29 L N 0.310 121.395 121.223 -0.230 0.000 2.093 29 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 29 L C 2.512 178.984 176.870 -0.663 0.000 1.085 29 L CA 1.414 55.925 54.840 -0.549 0.000 0.755 29 L CB -0.365 41.428 42.059 -0.444 0.000 0.904 29 L HN 0.244 nan 8.230 nan 0.000 0.435 30 I N -0.510 119.911 120.570 -0.248 0.000 2.315 30 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 30 I C 2.765 178.827 176.117 -0.091 0.000 1.117 30 I CA 0.745 62.002 61.300 -0.071 0.000 1.404 30 I CB -0.200 37.781 38.000 -0.032 0.000 1.071 30 I HN 0.227 nan 8.210 nan 0.000 0.419 31 R N 1.552 121.976 120.500 -0.126 0.000 2.081 31 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 31 R C 2.151 178.367 176.300 -0.140 0.000 1.131 31 R CA 1.618 57.647 56.100 -0.119 0.000 0.960 31 R CB -0.881 29.372 30.300 -0.078 0.000 0.856 31 R HN 0.265 nan 8.270 nan 0.000 0.436 32 L N -0.217 120.893 121.223 -0.188 0.000 2.012 32 L HA -0.059 4.279 4.340 -0.002 0.000 0.210 32 L C 1.768 178.611 176.870 -0.044 0.000 1.073 32 L CA 1.820 56.577 54.840 -0.138 0.000 0.748 32 L CB -0.669 41.229 42.059 -0.267 0.000 0.891 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N 0.196 120.148 119.950 0.004 0.000 2.293 33 F HA -0.081 4.444 4.527 -0.002 0.000 0.300 33 F C 2.360 178.129 175.800 -0.053 0.000 1.086 33 F CA 1.024 59.021 58.000 -0.006 0.000 1.375 33 F CB -0.907 38.090 39.000 -0.004 0.000 1.045 33 F HN 0.137 nan 8.300 nan 0.000 0.516 34 K N -0.542 119.904 120.400 0.076 0.000 2.137 34 K HA 0.007 4.325 4.320 -0.002 0.000 0.202 34 K C 2.106 178.626 176.600 -0.133 0.000 1.052 34 K CA 1.209 57.482 56.287 -0.023 0.000 0.961 34 K CB -0.225 32.245 32.500 -0.049 0.000 0.741 34 K HN 0.086 nan 8.250 nan 0.000 0.452 35 S N 0.014 115.572 115.700 -0.236 0.000 2.414 35 S HA -0.018 4.451 4.470 -0.002 0.000 0.227 35 S C 0.455 174.560 174.600 -0.826 0.000 1.022 35 S CA 0.631 58.520 58.200 -0.518 0.000 0.958 35 S CB 0.037 62.877 63.200 -0.600 0.000 0.797 35 S HN 0.305 nan 8.310 nan 0.000 0.493 36 H N -0.341 118.625 119.070 -0.173 0.000 2.429 36 H HA 0.262 4.817 4.556 -0.002 0.000 0.231 36 H C -2.401 172.907 175.328 -0.034 0.000 1.416 36 H CA -1.691 54.233 56.048 -0.206 0.000 1.443 36 H CB 0.705 30.207 29.762 -0.434 0.000 1.591 36 H HN 0.113 nan 8.280 nan 0.000 0.507 37 P HA -0.250 nan 4.420 nan 0.000 0.217 37 P C 1.816 179.173 177.300 0.095 0.000 1.148 37 P CA 1.452 64.600 63.100 0.080 0.000 0.834 37 P CB 0.413 32.133 31.700 0.033 0.000 0.783 38 E N -0.336 119.925 120.200 0.102 0.000 2.204 38 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 38 E C 1.492 178.150 176.600 0.096 0.000 0.990 38 E CA 2.087 58.561 56.400 0.122 0.000 0.821 38 E CB -1.683 28.133 29.700 0.193 0.000 0.750 38 E HN 0.335 nan 8.360 nan 0.000 0.477 39 T N -0.250 114.313 114.554 0.015 0.000 2.915 39 T HA -0.108 4.241 4.350 -0.002 0.000 0.269 39 T C 1.948 176.847 174.700 0.331 0.000 1.071 39 T CA 0.930 63.040 62.100 0.017 0.000 1.132 39 T CB -0.362 68.540 68.868 0.056 0.000 0.878 39 T HN 0.121 nan 8.240 nan 0.000 0.479 40 L N 1.668 123.014 121.223 0.206 0.000 2.191 40 L HA 0.063 4.402 4.340 -0.002 0.000 0.212 40 L C 2.295 179.176 176.870 0.018 0.000 1.103 40 L CA 1.521 56.290 54.840 -0.119 0.000 0.769 40 L CB -0.812 41.017 42.059 -0.383 0.000 0.908 40 L HN 0.324 nan 8.230 nan 0.000 0.438 41 E N -0.821 119.420 120.200 0.068 0.000 2.265 41 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 41 E C 1.620 178.240 176.600 0.034 0.000 0.996 41 E CA 0.554 56.986 56.400 0.053 0.000 0.832 41 E CB 0.004 29.753 29.700 0.082 0.000 0.756 41 E HN 0.379 nan 8.360 nan 0.000 0.491 42 K N 0.113 120.545 120.400 0.053 0.000 2.366 42 K HA -0.004 4.315 4.320 -0.002 0.000 0.198 42 K C 0.140 176.530 176.600 -0.351 0.000 1.044 42 K CA 0.462 56.683 56.287 -0.111 0.000 0.973 42 K CB 0.050 32.484 32.500 -0.110 0.000 0.767 42 K HN 0.087 nan 8.250 nan 0.000 0.475 43 F N 2.145 121.967 119.950 -0.212 0.000 2.425 43 F HA 0.124 4.650 4.527 -0.002 0.000 0.354 43 F C 1.048 176.561 175.800 -0.478 0.000 1.162 43 F CA -0.558 57.161 58.000 -0.469 0.000 1.250 43 F CB 0.519 38.980 39.000 -0.898 0.000 1.579 43 F HN -0.100 nan 8.300 nan 0.000 0.589 44 D N 1.098 121.395 120.400 -0.171 0.000 2.203 44 D HA -0.197 4.442 4.640 -0.002 0.000 0.199 44 D C 2.165 178.421 176.300 -0.074 0.000 0.997 44 D CA 1.260 55.202 54.000 -0.097 0.000 0.863 44 D CB 0.048 40.810 40.800 -0.064 0.000 0.928 44 D HN 0.505 nan 8.370 nan 0.000 0.458 45 R N -0.186 120.237 120.500 -0.128 0.000 2.096 45 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 45 R C 1.071 177.493 176.300 0.204 0.000 1.127 45 R CA 1.056 57.172 56.100 0.026 0.000 0.968 45 R CB -0.073 30.302 30.300 0.124 0.000 0.861 45 R HN 0.336 nan 8.270 nan 0.000 0.440 46 F N -2.441 117.603 119.950 0.157 0.000 2.777 46 F HA 0.429 4.955 4.527 -0.002 0.000 0.361 46 F C 0.467 176.219 175.800 -0.079 0.000 1.254 46 F CA -0.935 57.093 58.000 0.047 0.000 1.181 46 F CB 0.142 39.079 39.000 -0.104 0.000 1.082 46 F HN -0.352 nan 8.300 nan 0.000 0.510 47 K N 0.645 121.071 120.400 0.043 0.000 2.280 47 K HA -0.156 4.163 4.320 -0.002 0.000 0.202 47 K C 1.758 178.381 176.600 0.038 0.000 1.047 47 K CA 1.526 57.810 56.287 -0.006 0.000 0.942 47 K CB -0.468 32.040 32.500 0.012 0.000 0.739 47 K HN 0.609 nan 8.250 nan 0.000 0.457 48 H N 0.578 119.654 119.070 0.011 0.000 2.547 48 H HA 0.067 4.622 4.556 -0.002 0.000 0.272 48 H C 0.505 175.841 175.328 0.014 0.000 0.989 48 H CA -0.034 56.022 56.048 0.013 0.000 1.214 48 H CB -0.695 29.079 29.762 0.020 0.000 1.389 48 H HN 0.031 nan 8.280 nan 0.000 0.577 49 L N 1.986 122.940 121.223 -0.448 0.000 2.559 49 L HA -0.041 4.298 4.340 -0.002 0.000 0.274 49 L C 1.178 177.966 176.870 -0.136 0.000 1.205 49 L CA 0.394 55.051 54.840 -0.305 0.000 0.907 49 L CB 0.624 42.528 42.059 -0.258 0.000 1.153 49 L HN 0.198 nan 8.230 nan 0.000 0.490 50 K N 0.869 121.218 120.400 -0.085 0.000 2.335 50 K HA 0.086 4.405 4.320 -0.002 0.000 0.195 50 K C 0.624 177.201 176.600 -0.038 0.000 1.058 50 K CA 0.501 56.762 56.287 -0.043 0.000 0.988 50 K CB 0.508 32.997 32.500 -0.018 0.000 0.880 50 K HN 0.809 nan 8.250 nan 0.000 0.513 51 T N -2.466 112.062 114.554 -0.044 0.000 2.907 51 T HA 0.205 4.554 4.350 -0.002 0.000 0.290 51 T C 0.789 175.467 174.700 -0.037 0.000 1.066 51 T CA -0.903 61.176 62.100 -0.034 0.000 1.012 51 T CB 2.317 71.169 68.868 -0.028 0.000 1.184 51 T HN 0.071 nan 8.240 nan 0.000 0.522 52 E N 0.351 120.535 120.200 -0.028 0.000 2.110 52 E HA -0.094 4.254 4.350 -0.002 0.000 0.193 52 E C 2.200 178.777 176.600 -0.039 0.000 0.988 52 E CA 1.210 57.594 56.400 -0.026 0.000 0.804 52 E CB -0.505 29.180 29.700 -0.023 0.000 0.745 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 A N 1.210 124.007 122.820 -0.037 0.000 1.908 53 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 53 A C 1.948 179.503 177.584 -0.049 0.000 1.181 53 A CA 1.745 53.759 52.037 -0.040 0.000 0.627 53 A CB -0.531 18.450 19.000 -0.031 0.000 0.818 53 A HN 0.349 nan 8.150 nan 0.000 0.445 54 E N -0.813 119.354 120.200 -0.054 0.000 2.106 54 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 54 E C 2.081 178.620 176.600 -0.102 0.000 0.984 54 E CA 1.318 57.676 56.400 -0.071 0.000 0.806 54 E CB -0.246 29.408 29.700 -0.077 0.000 0.750 54 E HN 0.672 nan 8.360 nan 0.000 0.458 55 M N 0.483 120.023 119.600 -0.100 0.000 2.132 55 M HA -0.154 4.324 4.480 -0.002 0.000 0.263 55 M C 2.057 178.282 176.300 -0.125 0.000 1.065 55 M CA 1.408 56.633 55.300 -0.126 0.000 1.122 55 M CB -0.089 32.476 32.600 -0.058 0.000 1.365 55 M HN -0.079 nan 8.290 nan 0.000 0.411 56 K N 0.153 120.500 120.400 -0.088 0.000 2.211 56 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 56 K C 1.777 178.327 176.600 -0.083 0.000 1.050 56 K CA 1.264 57.502 56.287 -0.082 0.000 0.945 56 K CB -0.124 32.338 32.500 -0.063 0.000 0.732 56 K HN 0.288 nan 8.250 nan 0.000 0.451 57 A N 0.776 123.548 122.820 -0.080 0.000 2.218 57 A HA 0.031 4.350 4.320 -0.002 0.000 0.209 57 A C 0.938 178.474 177.584 -0.079 0.000 1.168 57 A CA -0.032 51.965 52.037 -0.067 0.000 0.804 57 A CB 0.211 19.182 19.000 -0.049 0.000 0.834 57 A HN 0.114 nan 8.150 nan 0.000 0.482 58 S N 0.851 116.476 115.700 -0.124 0.000 2.455 58 S HA 0.133 4.602 4.470 -0.002 0.000 0.278 58 S C 1.217 175.728 174.600 -0.148 0.000 1.216 58 S CA 0.181 58.288 58.200 -0.154 0.000 1.055 58 S CB 0.314 63.342 63.200 -0.286 0.000 0.939 58 S HN 0.626 nan 8.310 nan 0.000 0.494 59 E N 3.352 123.503 120.200 -0.083 0.000 2.152 59 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 59 E C 0.554 177.120 176.600 -0.057 0.000 0.983 59 E CA 0.957 57.324 56.400 -0.056 0.000 0.818 59 E CB -0.165 29.525 29.700 -0.016 0.000 0.758 59 E HN 0.567 nan 8.360 nan 0.000 0.467 60 D N 1.302 121.670 120.400 -0.053 0.000 2.117 60 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 60 D C 2.058 178.281 176.300 -0.129 0.000 0.982 60 D CA 0.714 54.725 54.000 0.018 0.000 0.828 60 D CB -0.210 40.703 40.800 0.189 0.000 0.967 60 D HN 0.195 nan 8.370 nan 0.000 0.464 61 L N 0.734 121.626 121.223 -0.551 0.000 2.046 61 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 61 L C 2.289 178.996 176.870 -0.271 0.000 1.077 61 L CA 1.485 55.860 54.840 -0.776 0.000 0.747 61 L CB -0.085 41.441 42.059 -0.889 0.000 0.896 61 L HN -0.079 nan 8.230 nan 0.000 0.432 62 K N -0.063 120.227 120.400 -0.184 0.000 2.057 62 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 62 K C 2.109 178.692 176.600 -0.028 0.000 1.049 62 K CA 1.610 57.843 56.287 -0.089 0.000 0.931 62 K CB -0.012 32.445 32.500 -0.072 0.000 0.714 62 K HN 0.271 nan 8.250 nan 0.000 0.440 63 K N 0.327 120.725 120.400 -0.004 0.000 2.057 63 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 63 K C 1.722 178.374 176.600 0.087 0.000 1.049 63 K CA 1.663 57.978 56.287 0.047 0.000 0.931 63 K CB -0.109 32.430 32.500 0.065 0.000 0.714 63 K HN 0.220 nan 8.250 nan 0.000 0.440 64 D N 0.048 120.520 120.400 0.120 0.000 2.178 64 D HA -0.080 4.559 4.640 -0.002 0.000 0.202 64 D C 1.903 178.291 176.300 0.146 0.000 0.974 64 D CA 1.016 55.133 54.000 0.194 0.000 0.841 64 D CB -0.357 40.641 40.800 0.331 0.000 0.953 64 D HN 0.340 nan 8.370 nan 0.000 0.478 65 G N 0.480 109.322 108.800 0.070 0.000 2.402 65 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 65 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 65 G C 1.836 176.779 174.900 0.071 0.000 1.162 65 G CA 0.642 45.772 45.100 0.050 0.000 0.777 65 G HN 0.231 nan 8.290 nan 0.000 0.539 66 V N 0.967 120.918 119.914 0.061 0.000 2.343 66 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 66 V C 3.163 179.312 176.094 0.091 0.000 1.051 66 V CA 2.340 64.678 62.300 0.064 0.000 1.036 66 V CB -0.906 30.946 31.823 0.048 0.000 0.654 66 V HN 0.379 nan 8.190 nan 0.000 0.451 67 T N -0.282 114.336 114.554 0.107 0.000 2.746 67 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 67 T C 2.152 176.934 174.700 0.138 0.000 1.039 67 T CA 1.864 64.037 62.100 0.123 0.000 1.142 67 T CB -0.245 68.708 68.868 0.142 0.000 0.866 67 T HN 0.492 nan 8.240 nan 0.000 0.444 68 S N 1.308 117.101 115.700 0.156 0.000 2.348 68 S HA 0.053 4.522 4.470 -0.002 0.000 0.221 68 S C 2.056 176.738 174.600 0.137 0.000 1.033 68 S CA 0.899 59.195 58.200 0.160 0.000 1.010 68 S CB -0.462 62.848 63.200 0.184 0.000 0.891 68 S HN 0.353 nan 8.310 nan 0.000 0.442 69 L N 1.034 122.351 121.223 0.157 0.000 2.141 69 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 69 L C 2.578 179.607 176.870 0.266 0.000 1.094 69 L CA 1.148 56.133 54.840 0.243 0.000 0.763 69 L CB -1.194 40.982 42.059 0.194 0.000 0.908 69 L HN 0.347 nan 8.230 nan 0.000 0.437 70 T N 0.007 114.664 114.554 0.170 0.000 2.777 70 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 70 T C 2.031 176.792 174.700 0.101 0.000 1.040 70 T CA 1.268 63.455 62.100 0.146 0.000 1.141 70 T CB -0.123 68.807 68.868 0.103 0.000 0.868 70 T HN 0.436 nan 8.240 nan 0.000 0.444 71 A N 1.263 124.129 122.820 0.078 0.000 1.898 71 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 71 A C 2.225 179.780 177.584 -0.048 0.000 1.181 71 A CA 1.165 53.222 52.037 0.034 0.000 0.620 71 A CB -0.772 18.261 19.000 0.055 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.176 121.348 121.223 -0.085 0.000 2.056 72 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 72 L C 2.369 179.011 176.870 -0.380 0.000 1.078 72 L CA 2.251 56.919 54.840 -0.287 0.000 0.749 72 L CB -1.054 40.839 42.059 -0.277 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.018 107.659 108.800 -0.206 0.000 2.418 73 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 73 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 73 G C 1.604 176.382 174.900 -0.204 0.000 1.158 73 G CA 0.797 45.722 45.100 -0.291 0.000 0.771 73 G HN 0.628 nan 8.290 nan 0.000 0.545 74 A N 0.569 123.340 122.820 -0.082 0.000 1.933 74 A HA 0.069 4.388 4.320 -0.002 0.000 0.218 74 A C 2.396 179.928 177.584 -0.086 0.000 1.175 74 A CA 1.215 53.219 52.037 -0.055 0.000 0.628 74 A CB -0.303 18.692 19.000 -0.009 0.000 0.814 74 A HN 0.394 nan 8.150 nan 0.000 0.444 75 I N -0.441 120.059 120.570 -0.118 0.000 2.202 75 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 75 I C 2.364 178.425 176.117 -0.094 0.000 1.091 75 I CA 1.089 62.344 61.300 -0.075 0.000 1.368 75 I CB -0.338 37.579 38.000 -0.138 0.000 1.058 75 I HN 0.286 nan 8.210 nan 0.000 0.410 76 L N 0.513 121.601 121.223 -0.225 0.000 2.042 76 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 76 L C 2.367 179.081 176.870 -0.260 0.000 1.076 76 L CA 1.542 56.260 54.840 -0.203 0.000 0.749 76 L CB -0.587 41.222 42.059 -0.416 0.000 0.893 76 L HN 0.196 nan 8.230 nan 0.000 0.432 77 K N -0.278 119.984 120.400 -0.230 0.000 2.442 77 K HA -0.106 4.213 4.320 -0.002 0.000 0.198 77 K C 1.712 178.172 176.600 -0.234 0.000 1.042 77 K CA 0.555 56.727 56.287 -0.191 0.000 0.958 77 K CB 0.087 32.526 32.500 -0.103 0.000 0.766 77 K HN 0.131 nan 8.250 nan 0.000 0.474 78 K N 0.827 121.087 120.400 -0.233 0.000 2.418 78 K HA 0.015 4.334 4.320 -0.002 0.000 0.195 78 K C 0.006 176.383 176.600 -0.372 0.000 1.035 78 K CA 0.343 56.510 56.287 -0.200 0.000 1.003 78 K CB 0.175 32.635 32.500 -0.067 0.000 0.793 78 K HN 0.066 nan 8.250 nan 0.000 0.494 79 K N -0.016 119.887 120.400 -0.827 0.000 3.148 79 K HA -0.260 4.059 4.320 -0.002 0.000 0.267 79 K C 0.698 176.733 176.600 -0.941 0.000 0.996 79 K CA 0.299 55.512 56.287 -1.789 0.000 0.737 79 K CB -1.862 29.767 32.500 -1.452 0.000 1.308 79 K HN 0.493 nan 8.250 nan 0.000 0.470 80 G N -0.494 108.000 108.800 -0.510 0.000 2.279 80 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.223 80 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.223 80 G C -0.103 174.298 174.900 -0.831 0.000 1.015 80 G CA 0.223 45.047 45.100 -0.461 0.000 0.621 80 G HN 0.550 nan 8.290 nan 0.000 0.506 81 H N 1.463 120.296 119.070 -0.395 0.000 2.640 81 H HA 0.448 5.004 4.556 -0.001 0.000 0.220 81 H C 1.315 176.545 175.328 -0.163 0.000 1.852 81 H CA 0.431 56.325 56.048 -0.257 0.000 1.275 81 H CB -0.573 29.090 29.762 -0.166 0.000 1.675 81 H HN 0.775 nan 8.280 nan 0.000 0.523 82 H N -0.014 119.074 119.070 0.031 0.000 2.528 82 H HA 0.071 4.626 4.556 -0.002 0.000 0.282 82 H C 0.825 176.178 175.328 0.042 0.000 1.097 82 H CA -0.155 55.912 56.048 0.032 0.000 1.121 82 H CB 0.609 30.393 29.762 0.037 0.000 1.590 82 H HN 0.468 nan 8.280 nan 0.000 0.553 83 E N 1.977 122.313 120.200 0.227 0.000 2.049 83 E HA -0.246 4.103 4.350 -0.002 0.000 0.198 83 E C 2.076 178.746 176.600 0.115 0.000 1.007 83 E CA 1.420 57.919 56.400 0.165 0.000 0.809 83 E CB -0.558 29.201 29.700 0.099 0.000 0.749 83 E HN 0.493 nan 8.360 nan 0.000 0.450 84 A N 1.428 124.304 122.820 0.093 0.000 1.933 84 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 84 A C 2.033 179.660 177.584 0.071 0.000 1.175 84 A CA 1.836 53.914 52.037 0.069 0.000 0.628 84 A CB -0.436 18.595 19.000 0.052 0.000 0.814 84 A HN 0.227 nan 8.150 nan 0.000 0.444 85 E N -0.548 119.704 120.200 0.085 0.000 2.152 85 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 85 E C 1.700 178.343 176.600 0.071 0.000 0.983 85 E CA 0.585 57.030 56.400 0.074 0.000 0.818 85 E CB -0.247 29.498 29.700 0.074 0.000 0.758 85 E HN 0.452 nan 8.360 nan 0.000 0.467 86 L N 0.768 122.034 121.223 0.072 0.000 2.156 86 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 86 L C 1.758 178.660 176.870 0.055 0.000 1.095 86 L CA 1.432 56.299 54.840 0.045 0.000 0.770 86 L CB -0.238 41.820 42.059 -0.001 0.000 0.914 86 L HN -0.006 nan 8.230 nan 0.000 0.439 87 K N 0.006 120.443 120.400 0.062 0.000 2.001 87 K HA -0.170 4.149 4.320 -0.002 0.000 0.214 87 K C -0.367 176.274 176.600 0.069 0.000 1.050 87 K CA 1.979 58.303 56.287 0.062 0.000 0.934 87 K CB -1.427 31.105 32.500 0.053 0.000 0.718 87 K HN 0.323 nan 8.250 nan 0.000 0.443 88 P HA -0.159 nan 4.420 nan 0.000 0.219 88 P C 1.517 178.885 177.300 0.114 0.000 1.150 88 P CA 1.063 64.210 63.100 0.078 0.000 0.814 88 P CB 0.088 31.832 31.700 0.073 0.000 0.787 89 L N 0.345 121.637 121.223 0.116 0.000 2.056 89 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 89 L C 2.572 179.548 176.870 0.177 0.000 1.078 89 L CA 1.995 56.915 54.840 0.135 0.000 0.749 89 L CB -1.480 40.619 42.059 0.066 0.000 0.901 89 L HN -0.095 nan 8.230 nan 0.000 0.433 90 A N -1.139 121.772 122.820 0.151 0.000 1.930 90 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 90 A C 2.313 180.032 177.584 0.226 0.000 1.175 90 A CA 1.731 53.922 52.037 0.257 0.000 0.627 90 A CB -0.665 18.452 19.000 0.196 0.000 0.815 90 A HN 0.650 nan 8.150 nan 0.000 0.443 91 Q N 0.370 120.241 119.800 0.119 0.000 2.046 91 Q HA -0.170 4.168 4.340 -0.002 0.000 0.200 91 Q C 2.282 178.260 176.000 -0.037 0.000 0.975 91 Q CA 2.304 58.121 55.803 0.024 0.000 0.836 91 Q CB -0.205 28.540 28.738 0.011 0.000 0.896 91 Q HN 0.772 nan 8.270 nan 0.000 0.428 92 S N -0.675 115.042 115.700 0.028 0.000 2.368 92 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 92 S C 1.546 175.999 174.600 -0.245 0.000 1.029 92 S CA 1.318 59.437 58.200 -0.135 0.000 0.988 92 S CB -0.586 62.620 63.200 0.010 0.000 0.838 92 S HN 0.523 nan 8.310 nan 0.000 0.462 93 H N 1.601 120.678 119.070 0.011 0.000 2.495 93 H HA 0.442 4.997 4.556 -0.002 0.000 0.287 93 H C 2.314 177.554 175.328 -0.146 0.000 1.033 93 H CA 0.933 57.051 56.048 0.116 0.000 1.307 93 H CB -0.417 29.535 29.762 0.317 0.000 1.401 93 H HN 0.594 nan 8.280 nan 0.000 0.555 94 A N -0.492 122.167 122.820 -0.267 0.000 1.887 94 A HA -0.042 4.277 4.320 -0.002 0.000 0.212 94 A C 2.198 179.241 177.584 -0.903 0.000 1.198 94 A CA 1.540 53.035 52.037 -0.903 0.000 0.628 94 A CB -0.364 18.142 19.000 -0.823 0.000 0.847 94 A HN 0.375 nan 8.150 nan 0.000 0.449 95 T N -0.955 113.292 114.554 -0.511 0.000 3.010 95 T HA 0.052 4.401 4.350 -0.002 0.000 0.252 95 T C 1.938 176.415 174.700 -0.371 0.000 1.047 95 T CA 1.319 63.174 62.100 -0.408 0.000 1.140 95 T CB 0.093 68.804 68.868 -0.262 0.000 0.885 95 T HN 0.475 nan 8.240 nan 0.000 0.464 96 K N 0.045 120.189 120.400 -0.427 0.000 2.108 96 K HA 0.001 4.319 4.320 -0.002 0.000 0.204 96 K C 2.142 178.500 176.600 -0.403 0.000 1.036 96 K CA 0.487 56.507 56.287 -0.444 0.000 0.965 96 K CB 0.087 32.230 32.500 -0.594 0.000 0.804 96 K HN 0.266 nan 8.250 nan 0.000 0.454 97 H N 0.758 119.669 119.070 -0.265 0.000 2.482 97 H HA 0.111 4.666 4.556 -0.002 0.000 0.286 97 H C 0.004 175.187 175.328 -0.243 0.000 1.017 97 H CA 0.689 56.569 56.048 -0.281 0.000 1.322 97 H CB 0.143 29.662 29.762 -0.405 0.000 1.426 97 H HN 0.056 nan 8.280 nan 0.000 0.546 98 K N 0.535 120.794 120.400 -0.235 0.000 3.619 98 K HA -0.106 4.212 4.320 -0.002 0.000 0.275 98 K C -1.141 175.429 176.600 -0.050 0.000 0.993 98 K CA 0.159 56.269 56.287 -0.295 0.000 0.787 98 K CB -1.459 30.912 32.500 -0.215 0.000 1.431 98 K HN 0.209 nan 8.250 nan 0.000 0.451 99 I N 2.173 122.791 120.570 0.080 0.000 2.306 99 I HA 0.232 4.401 4.170 -0.002 0.000 0.288 99 I C -1.648 174.660 176.117 0.318 0.000 1.036 99 I CA -2.668 58.762 61.300 0.217 0.000 1.221 99 I CB 0.552 38.771 38.000 0.365 0.000 1.385 99 I HN 0.084 nan 8.210 nan 0.000 0.472 100 P HA 0.159 nan 4.420 nan 0.000 0.272 100 P C 1.135 178.409 177.300 -0.043 0.000 1.223 100 P CA -0.389 62.678 63.100 -0.054 0.000 0.784 100 P CB 1.578 33.072 31.700 -0.343 0.000 0.923 101 I N 1.230 121.764 120.570 -0.061 0.000 2.315 101 I HA -0.244 3.925 4.170 -0.002 0.000 0.251 101 I C 2.272 178.283 176.117 -0.178 0.000 1.125 101 I CA 1.798 63.011 61.300 -0.145 0.000 1.392 101 I CB -1.474 36.409 38.000 -0.196 0.000 1.065 101 I HN 0.473 nan 8.210 nan 0.000 0.424 102 K N 0.920 121.169 120.400 -0.251 0.000 2.103 102 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 102 K C 2.158 178.408 176.600 -0.583 0.000 1.048 102 K CA 1.625 57.657 56.287 -0.425 0.000 0.930 102 K CB -0.460 31.795 32.500 -0.408 0.000 0.716 102 K HN 0.410 nan 8.250 nan 0.000 0.444 103 Y N -0.276 119.759 120.300 -0.440 0.000 2.439 103 Y HA -0.067 4.482 4.550 -0.002 0.000 0.292 103 Y C 1.740 177.613 175.900 -0.045 0.000 1.130 103 Y CA 0.137 58.097 58.100 -0.233 0.000 1.254 103 Y CB 0.153 38.644 38.460 0.052 0.000 1.000 103 Y HN -0.016 nan 8.280 nan 0.000 0.554 104 L N -0.232 121.056 121.223 0.108 0.000 2.240 104 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 104 L C 1.948 178.882 176.870 0.106 0.000 1.106 104 L CA 1.070 55.990 54.840 0.132 0.000 0.793 104 L CB -0.298 41.786 42.059 0.042 0.000 0.927 104 L HN 0.250 nan 8.230 nan 0.000 0.446 105 E N 0.031 120.228 120.200 -0.006 0.000 2.072 105 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 105 E C 2.190 178.901 176.600 0.186 0.000 0.982 105 E CA 1.061 57.482 56.400 0.035 0.000 0.803 105 E CB -0.077 29.584 29.700 -0.066 0.000 0.755 105 E HN 0.436 nan 8.360 nan 0.000 0.453 106 F N 0.677 120.637 119.950 0.017 0.000 2.134 106 F HA -0.181 4.344 4.527 -0.002 0.000 0.299 106 F C 2.502 178.341 175.800 0.066 0.000 1.097 106 F CA 0.258 58.225 58.000 -0.055 0.000 1.264 106 F CB -0.046 38.780 39.000 -0.291 0.000 1.001 106 F HN 0.050 nan 8.300 nan 0.000 0.479 107 I N -0.675 120.065 120.570 0.284 0.000 2.546 107 I HA -0.242 3.927 4.170 -0.002 0.000 0.255 107 I C 2.261 178.488 176.117 0.184 0.000 1.163 107 I CA 0.877 62.298 61.300 0.202 0.000 1.457 107 I CB -0.090 38.029 38.000 0.197 0.000 1.092 107 I HN -0.002 nan 8.210 nan 0.000 0.434 108 S N 0.342 116.160 115.700 0.195 0.000 2.382 108 S HA -0.246 4.223 4.470 -0.002 0.000 0.228 108 S C 1.842 176.552 174.600 0.183 0.000 1.027 108 S CA 1.549 59.857 58.200 0.179 0.000 0.991 108 S CB -0.247 63.057 63.200 0.172 0.000 0.823 108 S HN 0.542 nan 8.310 nan 0.000 0.469 109 E N 1.130 121.450 120.200 0.200 0.000 2.106 109 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 109 E C 2.102 178.813 176.600 0.185 0.000 0.984 109 E CA 0.948 57.466 56.400 0.196 0.000 0.806 109 E CB -0.205 29.627 29.700 0.221 0.000 0.750 109 E HN 0.476 nan 8.360 nan 0.000 0.458 110 A N 1.087 124.005 122.820 0.162 0.000 1.930 110 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 110 A C 2.137 179.811 177.584 0.150 0.000 1.175 110 A CA 1.046 53.158 52.037 0.124 0.000 0.627 110 A CB -0.518 18.520 19.000 0.063 0.000 0.815 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 I N -0.372 120.286 120.570 0.147 0.000 2.179 111 I HA -0.263 3.905 4.170 -0.002 0.000 0.242 111 I C 2.301 178.493 176.117 0.125 0.000 1.088 111 I CA 1.387 62.772 61.300 0.142 0.000 1.357 111 I CB -0.314 37.787 38.000 0.168 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N -0.016 120.666 120.570 0.186 0.000 2.226 112 I HA -0.341 3.828 4.170 -0.002 0.000 0.245 112 I C 2.662 178.906 176.117 0.213 0.000 1.100 112 I CA 1.557 63.006 61.300 0.248 0.000 1.374 112 I CB -0.534 37.654 38.000 0.314 0.000 1.057 112 I HN 0.307 nan 8.210 nan 0.000 0.413 113 H N 0.550 119.690 119.070 0.117 0.000 2.321 113 H HA -0.146 4.409 4.556 -0.002 0.000 0.300 113 H C 2.137 177.513 175.328 0.079 0.000 1.087 113 H CA 2.078 58.188 56.048 0.104 0.000 1.319 113 H CB -0.068 29.730 29.762 0.060 0.000 1.379 113 H HN 0.037 nan 8.280 nan 0.000 0.501 114 V N 0.069 120.018 119.914 0.059 0.000 2.358 114 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 114 V C 2.412 178.429 176.094 -0.128 0.000 1.047 114 V CA 1.444 63.720 62.300 -0.040 0.000 1.035 114 V CB -0.547 31.292 31.823 0.026 0.000 0.658 114 V HN 0.316 nan 8.190 nan 0.000 0.452 115 L N -0.301 120.811 121.223 -0.185 0.000 2.083 115 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 115 L C 2.428 179.066 176.870 -0.387 0.000 1.083 115 L CA 2.137 56.745 54.840 -0.387 0.000 0.752 115 L CB -1.227 40.227 42.059 -1.008 0.000 0.899 115 L HN 0.510 nan 8.230 nan 0.000 0.433 116 H N -1.127 117.762 119.070 -0.302 0.000 2.353 116 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 116 H C 2.244 177.532 175.328 -0.067 0.000 1.090 116 H CA 1.907 57.993 56.048 0.063 0.000 1.327 116 H CB 0.193 30.042 29.762 0.144 0.000 1.383 116 H HN 0.250 nan 8.280 nan 0.000 0.508 117 S N -0.054 115.512 115.700 -0.223 0.000 2.357 117 S HA -0.034 4.435 4.470 -0.002 0.000 0.221 117 S C 2.016 176.444 174.600 -0.286 0.000 1.031 117 S CA 1.197 59.230 58.200 -0.279 0.000 0.982 117 S CB 0.000 63.039 63.200 -0.269 0.000 0.853 117 S HN 0.469 nan 8.310 nan 0.000 0.458 118 R N 0.140 120.434 120.500 -0.342 0.000 2.210 118 R HA 0.133 4.472 4.340 -0.002 0.000 0.203 118 R C 0.180 176.054 176.300 -0.709 0.000 1.010 118 R CA 0.697 56.476 56.100 -0.536 0.000 1.008 118 R CB 0.093 29.982 30.300 -0.686 0.000 0.923 118 R HN 0.426 nan 8.270 nan 0.000 0.469 119 H N 0.050 119.056 119.070 -0.107 0.000 2.624 119 H HA 0.173 4.728 4.556 -0.002 0.000 0.233 119 H C -1.893 173.444 175.328 0.015 0.000 1.376 119 H CA -1.754 54.266 56.048 -0.047 0.000 1.137 119 H CB 0.871 30.602 29.762 -0.051 0.000 1.867 119 H HN 0.063 nan 8.280 nan 0.000 0.547 120 P HA -0.164 nan 4.420 nan 0.000 0.216 120 P C 1.752 179.104 177.300 0.087 0.000 1.153 120 P CA 1.502 64.603 63.100 0.003 0.000 0.858 120 P CB -0.013 31.630 31.700 -0.096 0.000 0.789 121 G N -0.572 108.281 108.800 0.088 0.000 2.471 121 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.219 121 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.219 121 G C 1.395 176.385 174.900 0.151 0.000 1.125 121 G CA 0.343 45.503 45.100 0.100 0.000 0.775 121 G HN 0.277 nan 8.290 nan 0.000 0.548 122 N N -0.744 118.080 118.700 0.207 0.000 2.204 122 N HA 0.159 4.898 4.740 -0.002 0.000 0.219 122 N C -0.860 174.863 175.510 0.355 0.000 1.151 122 N CA -0.250 52.955 53.050 0.258 0.000 0.867 122 N CB 0.763 39.355 38.487 0.176 0.000 1.043 122 N HN 0.199 nan 8.380 nan 0.000 0.516 123 F N 1.025 121.041 119.950 0.111 0.000 2.566 123 F HA 0.445 4.971 4.527 -0.002 0.000 0.347 123 F C 0.843 176.713 175.800 0.117 0.000 1.515 123 F CA -0.956 57.116 58.000 0.120 0.000 1.103 123 F CB 0.158 39.243 39.000 0.142 0.000 1.385 123 F HN -0.177 nan 8.300 nan 0.000 0.560 124 G N 0.400 109.214 108.800 0.022 0.000 2.588 124 G HA2 0.388 4.347 3.960 -0.002 0.000 0.278 124 G HA3 0.388 4.347 3.960 -0.002 0.000 0.278 124 G C 1.086 175.910 174.900 -0.126 0.000 1.307 124 G CA -0.022 45.071 45.100 -0.011 0.000 1.016 124 G HN 0.498 nan 8.290 nan 0.000 0.503 125 A N -0.419 122.355 122.820 -0.076 0.000 1.892 125 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 125 A C 2.032 179.534 177.584 -0.137 0.000 1.188 125 A CA 2.427 54.402 52.037 -0.103 0.000 0.631 125 A CB -0.620 18.348 19.000 -0.053 0.000 0.822 125 A HN 0.543 nan 8.150 nan 0.000 0.447 126 D N -0.165 120.174 120.400 -0.102 0.000 2.117 126 D HA -0.044 4.594 4.640 -0.002 0.000 0.197 126 D C 2.251 178.473 176.300 -0.131 0.000 0.987 126 D CA 1.580 55.523 54.000 -0.095 0.000 0.829 126 D CB -0.510 40.255 40.800 -0.058 0.000 0.961 126 D HN 0.443 nan 8.370 nan 0.000 0.460 127 A N 0.683 123.409 122.820 -0.157 0.000 1.902 127 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 127 A C 2.143 179.487 177.584 -0.400 0.000 1.181 127 A CA 1.727 53.659 52.037 -0.175 0.000 0.623 127 A CB -0.678 18.274 19.000 -0.079 0.000 0.818 127 A HN 0.244 nan 8.150 nan 0.000 0.443 128 Q N -0.655 118.719 119.800 -0.710 0.000 2.119 128 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 128 Q C 2.016 177.849 176.000 -0.277 0.000 0.972 128 Q CA 1.442 56.757 55.803 -0.813 0.000 0.847 128 Q CB -0.472 27.846 28.738 -0.699 0.000 0.903 128 Q HN 0.587 nan 8.270 nan 0.000 0.433 129 G N 0.212 108.890 108.800 -0.204 0.000 2.418 129 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 129 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 129 G C 1.422 176.258 174.900 -0.106 0.000 1.158 129 G CA 0.798 45.826 45.100 -0.119 0.000 0.771 129 G HN 0.480 nan 8.290 nan 0.000 0.545 130 A N 0.239 122.988 122.820 -0.119 0.000 1.898 130 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 130 A C 2.304 179.827 177.584 -0.101 0.000 1.181 130 A CA 2.186 54.145 52.037 -0.130 0.000 0.620 130 A CB -0.355 18.579 19.000 -0.110 0.000 0.819 130 A HN 0.384 nan 8.150 nan 0.000 0.442 131 M N 0.665 120.261 119.600 -0.006 0.000 2.117 131 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 131 M C 1.688 178.029 176.300 0.069 0.000 1.065 131 M CA 2.227 57.589 55.300 0.104 0.000 1.114 131 M CB -0.877 31.931 32.600 0.346 0.000 1.361 131 M HN 0.507 nan 8.290 nan 0.000 0.408 132 N N 0.011 118.740 118.700 0.048 0.000 2.120 132 N HA -0.213 4.526 4.740 -0.002 0.000 0.188 132 N C 1.731 177.244 175.510 0.004 0.000 1.024 132 N CA 1.837 54.914 53.050 0.045 0.000 0.852 132 N CB -0.236 38.266 38.487 0.025 0.000 1.003 132 N HN 0.491 nan 8.380 nan 0.000 0.424 133 K N -0.474 119.894 120.400 -0.053 0.000 2.057 133 K HA -0.044 4.274 4.320 -0.002 0.000 0.207 133 K C 1.838 178.377 176.600 -0.101 0.000 1.049 133 K CA 1.246 57.478 56.287 -0.091 0.000 0.931 133 K CB -0.261 32.145 32.500 -0.156 0.000 0.714 133 K HN 0.282 nan 8.250 nan 0.000 0.440 134 A N 0.918 123.654 122.820 -0.140 0.000 1.930 134 A HA -0.086 4.232 4.320 -0.002 0.000 0.217 134 A C 2.032 179.659 177.584 0.071 0.000 1.175 134 A CA 1.079 53.054 52.037 -0.103 0.000 0.627 134 A CB -0.445 18.476 19.000 -0.132 0.000 0.815 134 A HN 0.285 nan 8.150 nan 0.000 0.443 135 L N -0.856 120.411 121.223 0.072 0.000 2.109 135 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 135 L C 2.529 179.505 176.870 0.176 0.000 1.086 135 L CA 1.206 56.136 54.840 0.149 0.000 0.760 135 L CB -0.514 41.622 42.059 0.128 0.000 0.910 135 L HN 0.463 nan 8.230 nan 0.000 0.437 136 E N 0.076 120.329 120.200 0.088 0.000 2.106 136 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 136 E C 2.099 178.725 176.600 0.044 0.000 0.984 136 E CA 1.015 57.444 56.400 0.047 0.000 0.806 136 E CB -0.095 29.613 29.700 0.014 0.000 0.750 136 E HN 0.252 nan 8.360 nan 0.000 0.458 137 L N 0.729 121.998 121.223 0.077 0.000 2.017 137 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 137 L C 2.123 179.078 176.870 0.142 0.000 1.073 137 L CA 1.567 56.474 54.840 0.112 0.000 0.745 137 L CB -0.630 41.530 42.059 0.168 0.000 0.894 137 L HN 0.105 nan 8.230 nan 0.000 0.432 138 F N 0.376 120.333 119.950 0.011 0.000 2.095 138 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 138 F C 2.511 178.235 175.800 -0.128 0.000 1.104 138 F CA 1.812 59.749 58.000 -0.104 0.000 1.232 138 F CB -0.215 38.726 39.000 -0.098 0.000 0.987 138 F HN -0.001 nan 8.300 nan 0.000 0.475 139 R N 0.386 120.718 120.500 -0.279 0.000 2.096 139 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 139 R C 2.338 178.437 176.300 -0.336 0.000 1.127 139 R CA 1.584 57.433 56.100 -0.418 0.000 0.968 139 R CB -0.472 29.726 30.300 -0.171 0.000 0.861 139 R HN 0.349 nan 8.270 nan 0.000 0.440 140 K N 0.868 121.156 120.400 -0.187 0.000 2.057 140 K HA -0.152 4.166 4.320 -0.002 0.000 0.206 140 K C 1.201 177.710 176.600 -0.152 0.000 1.050 140 K CA 1.796 58.000 56.287 -0.138 0.000 0.935 140 K CB 0.102 32.564 32.500 -0.062 0.000 0.715 140 K HN -0.011 nan 8.250 nan 0.000 0.439 141 D N 0.659 120.973 120.400 -0.144 0.000 2.149 141 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 141 D C 1.804 177.974 176.300 -0.217 0.000 0.972 141 D CA 0.692 54.626 54.000 -0.110 0.000 0.835 141 D CB -0.051 40.756 40.800 0.012 0.000 0.966 141 D HN 0.194 nan 8.370 nan 0.000 0.476 142 I N 0.897 121.214 120.570 -0.421 0.000 2.315 142 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 142 I C 2.070 177.877 176.117 -0.516 0.000 1.117 142 I CA 0.796 61.788 61.300 -0.514 0.000 1.404 142 I CB -0.212 37.280 38.000 -0.847 0.000 1.071 142 I HN -0.084 nan 8.210 nan 0.000 0.419 143 A N 0.311 122.846 122.820 -0.475 0.000 1.933 143 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 143 A C 2.491 179.989 177.584 -0.144 0.000 1.175 143 A CA 1.774 53.594 52.037 -0.362 0.000 0.628 143 A CB -1.224 17.618 19.000 -0.264 0.000 0.814 143 A HN 0.496 nan 8.150 nan 0.000 0.444 144 A N -0.381 122.370 122.820 -0.115 0.000 1.902 144 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 144 A C 2.025 179.614 177.584 0.008 0.000 1.181 144 A CA 2.112 54.124 52.037 -0.042 0.000 0.623 144 A CB -0.341 18.636 19.000 -0.038 0.000 0.818 144 A HN 0.368 nan 8.150 nan 0.000 0.443 145 K N -0.735 119.670 120.400 0.010 0.000 2.097 145 K HA -0.031 4.288 4.320 -0.002 0.000 0.205 145 K C 1.651 178.366 176.600 0.193 0.000 1.050 145 K CA 1.318 57.652 56.287 0.078 0.000 0.938 145 K CB -0.738 31.801 32.500 0.065 0.000 0.718 145 K HN 0.733 nan 8.250 nan 0.000 0.442 146 Y N 1.233 121.532 120.300 -0.002 0.000 2.128 146 Y HA -0.325 4.223 4.550 -0.003 0.000 0.284 146 Y C 2.016 177.936 175.900 0.034 0.000 1.154 146 Y CA 1.077 59.209 58.100 0.053 0.000 1.149 146 Y CB 0.004 38.473 38.460 0.016 0.000 0.976 146 Y HN 0.075 nan 8.280 nan 0.000 0.505 147 K N 0.323 120.817 120.400 0.158 0.000 2.032 147 K HA -0.218 4.100 4.320 -0.002 0.000 0.209 147 K C 1.726 178.359 176.600 0.056 0.000 1.048 147 K CA 1.952 58.280 56.287 0.067 0.000 0.927 147 K CB -0.266 32.251 32.500 0.028 0.000 0.712 147 K HN 0.408 nan 8.250 nan 0.000 0.441 148 E N 0.797 121.032 120.200 0.058 0.000 2.153 148 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 148 E C 1.769 178.393 176.600 0.041 0.000 0.988 148 E CA 0.858 57.282 56.400 0.041 0.000 0.811 148 E CB -0.084 29.640 29.700 0.039 0.000 0.746 148 E HN 0.268 nan 8.360 nan 0.000 0.466 149 L N -0.459 120.799 121.223 0.059 0.000 2.599 149 L HA 0.097 4.436 4.340 -0.002 0.000 0.230 149 L C 1.359 178.243 176.870 0.024 0.000 1.141 149 L CA 0.407 55.269 54.840 0.036 0.000 0.877 149 L CB -0.002 42.079 42.059 0.037 0.000 1.009 149 L HN 0.307 nan 8.230 nan 0.000 0.447 150 G N -0.989 107.836 108.800 0.042 0.000 2.141 150 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.242 150 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.242 150 G C 0.383 175.331 174.900 0.079 0.000 0.982 150 G CA 0.548 45.670 45.100 0.037 0.000 0.662 150 G HN 0.440 nan 8.290 nan 0.000 0.527 151 Y N 0.034 120.275 120.300 -0.099 0.000 2.331 151 Y HA 0.342 4.893 4.550 0.001 0.000 0.282 151 Y C 1.336 177.190 175.900 -0.077 0.000 1.140 151 Y CA 0.826 58.830 58.100 -0.160 0.000 1.198 151 Y CB 0.297 38.526 38.460 -0.385 0.000 1.159 151 Y HN 0.433 nan 8.280 nan 0.000 0.512 152 Q N 1.923 121.650 119.800 -0.121 0.000 2.421 152 Q HA -0.016 4.323 4.340 -0.002 0.000 0.288 152 Q C -0.805 174.959 176.000 -0.394 0.000 1.273 152 Q CA 1.265 56.981 55.803 -0.145 0.000 0.888 152 Q CB -1.163 27.540 28.738 -0.059 0.000 0.978 152 Q HN 0.840 nan 8.270 nan 0.000 0.300 153 G N 0.000 108.498 108.800 -0.504 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.799 45.100 -0.501 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925