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 1kyv_1_B DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.351 176.300 0.084 0.000 2.045 12 D CA 0.000 54.037 54.000 0.062 0.000 0.868 12 D CB 0.000 40.821 40.800 0.035 0.000 0.688 13 L N 1.998 123.310 121.223 0.148 0.000 2.287 13 L HA 0.489 4.829 4.340 0.000 0.000 0.287 13 L C -0.081 176.899 176.870 0.183 0.000 1.022 13 L CA -0.710 54.201 54.840 0.118 0.000 0.814 13 L CB 1.012 43.100 42.059 0.048 0.000 1.217 13 L HN 0.036 nan 8.230 nan 0.000 0.420 14 K N 2.535 122.998 120.400 0.105 0.000 2.270 14 K HA 0.586 4.906 4.320 0.000 0.000 0.255 14 K C 0.133 176.773 176.600 0.066 0.000 0.936 14 K CA -0.520 55.828 56.287 0.103 0.000 0.809 14 K CB 2.297 34.837 32.500 0.066 0.000 1.131 14 K HN 0.726 nan 8.250 nan 0.000 0.427 15 G N 3.224 112.066 108.800 0.070 0.000 4.855 15 G HA2 0.163 4.123 3.960 0.000 0.000 0.275 15 G HA3 0.163 4.123 3.960 0.000 0.000 0.275 15 G C -1.474 173.454 174.900 0.046 0.000 1.282 15 G CA -0.843 44.284 45.100 0.044 0.000 0.930 15 G HN 0.261 nan 8.290 nan 0.000 0.575 16 P HA -0.121 nan 4.420 nan 0.000 0.221 16 P C 0.718 178.037 177.300 0.031 0.000 1.145 16 P CA 1.131 64.253 63.100 0.036 0.000 0.795 16 P CB 0.575 32.293 31.700 0.029 0.000 0.775 17 E N -1.058 119.158 120.200 0.027 0.000 2.498 17 E HA 0.157 4.507 4.350 0.000 0.000 0.203 17 E C 0.444 177.060 176.600 0.026 0.000 1.013 17 E CA -0.394 56.019 56.400 0.022 0.000 0.927 17 E CB 0.056 29.765 29.700 0.015 0.000 1.012 17 E HN 0.262 nan 8.360 nan 0.000 0.482 18 L N 1.542 122.785 121.223 0.034 0.000 2.439 18 L HA 0.172 4.512 4.340 0.000 0.000 0.269 18 L C 0.333 177.239 176.870 0.061 0.000 1.179 18 L CA 0.265 55.130 54.840 0.042 0.000 0.828 18 L CB 0.547 42.629 42.059 0.038 0.000 1.106 18 L HN -0.154 nan 8.230 nan 0.000 0.467 19 R N 3.740 124.290 120.500 0.084 0.000 2.343 19 R HA 0.582 4.922 4.340 0.000 0.000 0.320 19 R C -1.100 175.336 176.300 0.226 0.000 0.956 19 R CA -0.584 55.602 56.100 0.144 0.000 0.836 19 R CB 1.302 31.663 30.300 0.101 0.000 1.151 19 R HN 0.362 nan 8.270 nan 0.000 0.450 20 I N 4.244 124.927 120.570 0.189 0.000 2.474 20 I HA 0.348 4.518 4.170 0.000 0.000 0.294 20 I C -0.565 175.533 176.117 -0.032 0.000 1.005 20 I CA -1.062 60.293 61.300 0.092 0.000 1.113 20 I CB 1.594 39.623 38.000 0.048 0.000 1.289 20 I HN 0.438 nan 8.210 nan 0.000 0.436 21 L N 7.276 128.328 121.223 -0.285 0.000 2.329 21 L HA 0.647 4.987 4.340 0.000 0.000 0.279 21 L C -0.997 175.729 176.870 -0.241 0.000 1.014 21 L CA -0.073 54.459 54.840 -0.514 0.000 0.814 21 L CB 1.426 42.774 42.059 -1.186 0.000 1.257 21 L HN 0.422 nan 8.230 nan 0.000 0.424 22 I N 5.627 126.111 120.570 -0.144 0.000 2.410 22 I HA 0.435 4.605 4.170 0.000 0.000 0.286 22 I C -1.038 175.058 176.117 -0.034 0.000 1.009 22 I CA -0.741 60.531 61.300 -0.046 0.000 1.111 22 I CB 1.938 39.962 38.000 0.040 0.000 1.262 22 I HN 0.290 nan 8.210 nan 0.000 0.443 23 V N 5.959 125.844 119.914 -0.049 0.000 2.417 23 V HA 0.457 4.577 4.120 0.000 0.000 0.291 23 V C -0.709 175.386 176.094 0.001 0.000 1.024 23 V CA -0.606 61.652 62.300 -0.070 0.000 0.861 23 V CB 1.500 33.260 31.823 -0.105 0.000 0.985 23 V HN 0.844 nan 8.190 nan 0.000 0.436 24 H N 2.453 121.521 119.070 -0.003 0.000 2.851 24 H HA 0.900 5.456 4.556 0.000 0.000 0.372 24 H C -0.265 175.091 175.328 0.046 0.000 1.158 24 H CA -0.254 55.808 56.048 0.023 0.000 1.159 24 H CB 1.520 31.310 29.762 0.046 0.000 1.757 24 H HN 0.777 nan 8.280 nan 0.000 0.546 25 A N 1.940 124.871 122.820 0.185 0.000 2.249 25 A HA 0.435 4.755 4.320 0.000 0.000 0.281 25 A C 0.797 178.578 177.584 0.330 0.000 1.127 25 A CA -0.704 51.441 52.037 0.180 0.000 0.833 25 A CB 0.436 19.541 19.000 0.174 0.000 1.140 25 A HN 0.899 nan 8.150 nan 0.000 0.502 26 R N -1.613 119.069 120.500 0.302 0.000 2.476 26 R HA 0.062 4.402 4.340 0.000 0.000 0.276 26 R C -1.015 175.450 176.300 0.276 0.000 0.941 26 R CA -0.270 55.998 56.100 0.279 0.000 1.088 26 R CB 0.316 30.731 30.300 0.192 0.000 1.216 26 R HN 0.729 nan 8.270 nan 0.000 0.533 27 W N 2.084 123.444 121.300 0.100 0.000 2.238 27 W HA 0.104 4.764 4.660 -0.000 0.000 0.321 27 W C 0.353 176.921 176.519 0.082 0.000 1.293 27 W CA 0.535 57.930 57.345 0.083 0.000 1.204 27 W CB 0.274 29.789 29.460 0.091 0.000 1.167 27 W HN 0.172 nan 8.180 nan 0.000 0.553 28 N N 2.086 120.926 118.700 0.234 0.000 2.746 28 N HA -0.247 4.493 4.740 0.000 0.000 0.250 28 N C 0.545 176.128 175.510 0.122 0.000 1.055 28 N CA 0.441 53.590 53.050 0.164 0.000 0.699 28 N CB -1.535 37.074 38.487 0.203 0.000 0.919 28 N HN 0.491 nan 8.380 nan 0.000 0.548 29 L N -0.218 121.058 121.223 0.088 0.000 2.187 29 L HA -0.272 4.068 4.340 0.000 0.000 0.213 29 L C 2.609 179.499 176.870 0.034 0.000 1.100 29 L CA 1.763 56.639 54.840 0.060 0.000 0.765 29 L CB -0.239 41.846 42.059 0.043 0.000 0.904 29 L HN 0.572 nan 8.230 nan 0.000 0.437 30 Q N -0.226 119.596 119.800 0.036 0.000 2.135 30 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 30 Q C 2.149 178.166 176.000 0.028 0.000 0.981 30 Q CA 1.971 57.789 55.803 0.025 0.000 0.856 30 Q CB 0.009 28.763 28.738 0.027 0.000 0.902 30 Q HN 0.562 nan 8.270 nan 0.000 0.425 31 A N 0.227 123.076 122.820 0.048 0.000 1.943 31 A HA -0.015 4.305 4.320 0.000 0.000 0.213 31 A C 1.908 179.520 177.584 0.047 0.000 1.181 31 A CA 0.445 52.513 52.037 0.051 0.000 0.653 31 A CB -0.236 18.811 19.000 0.078 0.000 0.833 31 A HN 0.387 nan 8.150 nan 0.000 0.451 32 I N 0.694 121.297 120.570 0.055 0.000 2.127 32 I HA -0.265 3.905 4.170 0.000 0.000 0.241 32 I C 2.338 178.428 176.117 -0.044 0.000 1.075 32 I CA 1.734 63.051 61.300 0.029 0.000 1.334 32 I CB -1.656 36.358 38.000 0.024 0.000 1.040 32 I HN 0.472 nan 8.210 nan 0.000 0.405 33 E N 0.626 120.789 120.200 -0.061 0.000 2.065 33 E HA -0.230 4.120 4.350 0.000 0.000 0.201 33 E C -0.314 176.253 176.600 -0.055 0.000 1.016 33 E CA 1.756 58.108 56.400 -0.079 0.000 0.818 33 E CB -1.240 28.430 29.700 -0.050 0.000 0.749 33 E HN 0.435 nan 8.360 nan 0.000 0.453 34 P HA -0.148 nan 4.420 nan 0.000 0.218 34 P C 1.351 178.618 177.300 -0.055 0.000 1.148 34 P CA 1.098 64.170 63.100 -0.046 0.000 0.822 34 P CB -0.022 31.650 31.700 -0.047 0.000 0.784 35 L N -1.392 119.814 121.223 -0.028 0.000 2.027 35 L HA -0.126 4.214 4.340 0.000 0.000 0.206 35 L C 2.387 179.280 176.870 0.038 0.000 1.074 35 L CA 1.251 56.090 54.840 -0.002 0.000 0.745 35 L CB -1.106 41.037 42.059 0.141 0.000 0.898 35 L HN -0.141 nan 8.230 nan 0.000 0.433 36 V N 0.146 120.071 119.914 0.018 0.000 2.295 36 V HA -0.320 3.800 4.120 0.000 0.000 0.246 36 V C 2.573 178.671 176.094 0.005 0.000 1.049 36 V CA 1.956 64.264 62.300 0.013 0.000 1.024 36 V CB -0.535 31.236 31.823 -0.087 0.000 0.648 36 V HN 0.434 nan 8.190 nan 0.000 0.447 37 K N 0.181 120.568 120.400 -0.022 0.000 2.032 37 K HA -0.170 4.150 4.320 0.000 0.000 0.209 37 K C 2.165 178.752 176.600 -0.023 0.000 1.048 37 K CA 1.770 58.045 56.287 -0.021 0.000 0.927 37 K CB -0.653 31.829 32.500 -0.031 0.000 0.712 37 K HN 0.494 nan 8.250 nan 0.000 0.441 38 G N 0.263 109.035 108.800 -0.046 0.000 2.418 38 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 38 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 38 G C 1.559 176.437 174.900 -0.036 0.000 1.158 38 G CA 0.931 45.989 45.100 -0.070 0.000 0.771 38 G HN 0.451 nan 8.290 nan 0.000 0.545 39 A N 0.088 122.909 122.820 0.002 0.000 1.877 39 A HA 0.076 4.396 4.320 0.000 0.000 0.216 39 A C 2.622 180.242 177.584 0.061 0.000 1.186 39 A CA 1.889 53.962 52.037 0.061 0.000 0.620 39 A CB -0.665 18.416 19.000 0.136 0.000 0.822 39 A HN 0.252 nan 8.150 nan 0.000 0.443 40 V N 0.034 119.975 119.914 0.046 0.000 2.270 40 V HA -0.265 3.855 4.120 0.000 0.000 0.245 40 V C 2.417 178.532 176.094 0.035 0.000 1.043 40 V CA 2.290 64.616 62.300 0.044 0.000 1.014 40 V CB -0.928 30.915 31.823 0.034 0.000 0.645 40 V HN 0.638 nan 8.190 nan 0.000 0.447 41 E N -0.119 120.090 120.200 0.016 0.000 2.085 41 E HA -0.218 4.132 4.350 0.000 0.000 0.194 41 E C 2.272 178.875 176.600 0.006 0.000 0.994 41 E CA 1.905 58.308 56.400 0.004 0.000 0.801 41 E CB -0.285 29.407 29.700 -0.013 0.000 0.743 41 E HN 0.578 nan 8.360 nan 0.000 0.453 42 T N 0.806 115.370 114.554 0.017 0.000 2.821 42 T HA -0.109 4.241 4.350 0.000 0.000 0.267 42 T C 1.862 176.622 174.700 0.100 0.000 1.046 42 T CA 0.995 63.113 62.100 0.029 0.000 1.139 42 T CB -0.067 68.831 68.868 0.050 0.000 0.871 42 T HN 0.133 nan 8.240 nan 0.000 0.454 43 M N 0.139 119.826 119.600 0.144 0.000 2.132 43 M HA 0.024 4.504 4.480 0.000 0.000 0.263 43 M C 2.165 178.543 176.300 0.130 0.000 1.065 43 M CA 1.558 56.980 55.300 0.204 0.000 1.122 43 M CB -0.491 32.187 32.600 0.130 0.000 1.365 43 M HN 0.221 nan 8.290 nan 0.000 0.411 44 I N 0.149 120.760 120.570 0.068 0.000 2.110 44 I HA -0.263 3.907 4.170 0.000 0.000 0.236 44 I C 2.176 178.299 176.117 0.010 0.000 1.068 44 I CA 1.551 62.876 61.300 0.040 0.000 1.333 44 I CB -0.419 37.598 38.000 0.028 0.000 1.054 44 I HN 0.293 nan 8.210 nan 0.000 0.402 45 E N 0.367 120.558 120.200 -0.014 0.000 2.204 45 E HA -0.235 4.115 4.350 0.000 0.000 0.194 45 E C 1.938 178.483 176.600 -0.092 0.000 0.989 45 E CA 0.962 57.337 56.400 -0.042 0.000 0.824 45 E CB 0.035 29.710 29.700 -0.041 0.000 0.756 45 E HN 0.361 nan 8.360 nan 0.000 0.477 46 K N -0.505 119.793 120.400 -0.169 0.000 2.391 46 K HA 0.036 4.356 4.320 0.000 0.000 0.197 46 K C 0.872 177.164 176.600 -0.513 0.000 1.087 46 K CA 0.208 56.281 56.287 -0.356 0.000 1.012 46 K CB 0.652 32.867 32.500 -0.475 0.000 0.925 46 K HN 0.101 nan 8.250 nan 0.000 0.547 47 H N 0.171 119.247 119.070 0.010 0.000 3.078 47 H HA 0.134 4.690 4.556 0.000 0.000 0.263 47 H C -0.658 174.679 175.328 0.014 0.000 1.177 47 H CA 0.021 56.077 56.048 0.013 0.000 1.128 47 H CB 0.898 30.670 29.762 0.018 0.000 1.623 47 H HN 0.198 nan 8.280 nan 0.000 0.592 48 D N 0.568 121.013 120.400 0.074 0.000 2.911 48 D HA -0.140 4.500 4.640 0.000 0.000 0.227 48 D C 0.158 176.497 176.300 0.064 0.000 1.164 48 D CA 0.383 54.415 54.000 0.054 0.000 0.782 48 D CB -1.821 39.005 40.800 0.043 0.000 1.094 48 D HN 0.120 nan 8.370 nan 0.000 0.425 49 V N 0.278 120.241 119.914 0.083 0.000 2.686 49 V HA 0.052 4.172 4.120 0.000 0.000 0.295 49 V C 1.153 177.280 176.094 0.054 0.000 1.055 49 V CA -0.080 62.263 62.300 0.071 0.000 1.050 49 V CB 1.314 33.187 31.823 0.082 0.000 0.984 49 V HN -0.029 nan 8.190 nan 0.000 0.482 50 K N 3.981 124.409 120.400 0.047 0.000 2.258 50 K HA 0.288 4.608 4.320 0.000 0.000 0.284 50 K C 1.006 177.631 176.600 0.042 0.000 1.051 50 K CA -0.388 55.922 56.287 0.039 0.000 0.923 50 K CB 1.186 33.706 32.500 0.034 0.000 1.046 50 K HN 0.548 nan 8.250 nan 0.000 0.474 51 L N 2.929 124.173 121.223 0.037 0.000 2.064 51 L HA -0.289 4.051 4.340 0.000 0.000 0.216 51 L C 2.344 179.239 176.870 0.042 0.000 1.077 51 L CA 1.712 56.574 54.840 0.037 0.000 0.766 51 L CB -0.077 41.999 42.059 0.030 0.000 0.890 51 L HN 0.751 nan 8.230 nan 0.000 0.435 52 E N -1.267 118.957 120.200 0.039 0.000 2.482 52 E HA -0.179 4.171 4.350 0.000 0.000 0.196 52 E C 0.785 177.416 176.600 0.052 0.000 1.047 52 E CA 0.817 57.241 56.400 0.041 0.000 0.869 52 E CB -0.550 29.168 29.700 0.031 0.000 0.836 52 E HN 0.681 nan 8.360 nan 0.000 0.520 53 N N 0.482 119.217 118.700 0.057 0.000 2.268 53 N HA 0.211 4.951 4.740 0.000 0.000 0.204 53 N C -0.322 175.249 175.510 0.102 0.000 1.124 53 N CA -0.121 52.973 53.050 0.074 0.000 0.838 53 N CB 0.501 39.025 38.487 0.061 0.000 0.994 53 N HN 0.101 nan 8.380 nan 0.000 0.489 54 I N 1.010 121.634 120.570 0.090 0.000 2.382 54 I HA 0.211 4.381 4.170 0.000 0.000 0.286 54 I C -0.938 175.231 176.117 0.086 0.000 1.002 54 I CA -0.758 60.593 61.300 0.086 0.000 1.135 54 I CB 1.414 39.452 38.000 0.063 0.000 1.288 54 I HN -0.166 nan 8.210 nan 0.000 0.448 55 D N 7.385 127.841 120.400 0.094 0.000 2.175 55 D HA 0.579 5.219 4.640 0.000 0.000 0.248 55 D C -0.305 176.005 176.300 0.016 0.000 1.047 55 D CA 0.013 54.060 54.000 0.078 0.000 0.883 55 D CB 2.251 43.138 40.800 0.145 0.000 1.180 55 D HN 0.278 nan 8.370 nan 0.000 0.438 56 I N 1.629 122.222 120.570 0.038 0.000 2.447 56 I HA 0.278 4.448 4.170 0.000 0.000 0.287 56 I C 0.060 176.195 176.117 0.031 0.000 1.023 56 I CA -0.561 60.770 61.300 0.051 0.000 1.083 56 I CB 1.721 39.781 38.000 0.099 0.000 1.245 56 I HN 0.075 nan 8.210 nan 0.000 0.434 57 E N 3.647 123.834 120.200 -0.021 0.000 2.369 57 E HA 0.636 4.986 4.350 0.000 0.000 0.270 57 E C -1.135 175.313 176.600 -0.253 0.000 0.909 57 E CA -0.746 55.604 56.400 -0.084 0.000 0.775 57 E CB 2.724 32.381 29.700 -0.072 0.000 1.270 57 E HN 0.641 nan 8.360 nan 0.000 0.445 58 S N -0.152 115.378 115.700 -0.284 0.000 2.599 58 S HA 0.797 5.267 4.470 0.000 0.000 0.287 58 S C -0.620 173.863 174.600 -0.195 0.000 1.105 58 S CA -0.725 57.194 58.200 -0.469 0.000 0.899 58 S CB 1.503 64.389 63.200 -0.523 0.000 1.100 58 S HN 0.400 nan 8.310 nan 0.000 0.482 59 V N -1.701 118.129 119.914 -0.140 0.000 3.040 59 V HA 0.661 4.781 4.120 0.000 0.000 0.312 59 V C -2.496 173.628 176.094 0.050 0.000 1.115 59 V CA -2.409 59.876 62.300 -0.026 0.000 0.998 59 V CB 0.876 32.689 31.823 -0.017 0.000 1.042 59 V HN 0.624 nan 8.190 nan 0.000 0.433 60 P HA 0.071 nan 4.420 nan 0.000 0.212 60 P C 0.663 178.147 177.300 0.308 0.000 1.178 60 P CA 2.224 65.440 63.100 0.194 0.000 0.915 60 P CB -0.006 31.810 31.700 0.194 0.000 0.788 61 G N -2.902 106.038 108.800 0.232 0.000 2.818 61 G HA2 0.346 4.306 3.960 0.000 0.000 0.286 61 G HA3 0.346 4.306 3.960 0.000 0.000 0.286 61 G C 0.624 175.567 174.900 0.072 0.000 1.364 61 G CA -0.138 45.048 45.100 0.145 0.000 0.938 61 G HN -0.138 nan 8.290 nan 0.000 0.490 62 S N -0.671 115.028 115.700 -0.001 0.000 2.399 62 S HA -0.117 4.353 4.470 0.000 0.000 0.231 62 S C 1.569 176.187 174.600 0.029 0.000 1.022 62 S CA 1.174 59.376 58.200 0.003 0.000 0.983 62 S CB -0.279 62.905 63.200 -0.027 0.000 0.803 62 S HN 0.592 nan 8.310 nan 0.000 0.480 63 W N 2.406 123.652 121.300 -0.090 0.000 2.342 63 W HA -0.159 4.501 4.660 -0.000 0.000 0.297 63 W C 0.993 177.486 176.519 -0.043 0.000 1.213 63 W CA 1.438 58.743 57.345 -0.067 0.000 1.251 63 W CB -0.160 29.272 29.460 -0.048 0.000 1.136 63 W HN 0.295 nan 8.180 nan 0.000 0.526 64 E N 0.531 120.746 120.200 0.026 0.000 2.482 64 E HA -0.114 4.237 4.350 0.000 0.000 0.196 64 E C 1.827 178.353 176.600 -0.123 0.000 1.047 64 E CA 0.265 56.630 56.400 -0.059 0.000 0.869 64 E CB -0.543 29.194 29.700 0.062 0.000 0.836 64 E HN 0.077 nan 8.360 nan 0.000 0.520 65 L N 0.896 122.041 121.223 -0.129 0.000 1.970 65 L HA -0.137 4.203 4.340 0.000 0.000 0.212 65 L C -0.789 175.985 176.870 -0.159 0.000 1.071 65 L CA 2.042 56.807 54.840 -0.126 0.000 0.751 65 L CB -1.435 40.555 42.059 -0.115 0.000 0.889 65 L HN 0.130 nan 8.230 nan 0.000 0.432 66 P HA -0.187 nan 4.420 nan 0.000 0.215 66 P C 1.573 178.770 177.300 -0.172 0.000 1.153 66 P CA 1.401 64.377 63.100 -0.205 0.000 0.853 66 P CB -0.032 31.504 31.700 -0.273 0.000 0.788 67 Q N -1.126 118.558 119.800 -0.192 0.000 2.123 67 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 67 Q C 2.435 178.385 176.000 -0.083 0.000 0.966 67 Q CA 1.518 57.244 55.803 -0.129 0.000 0.845 67 Q CB -1.019 27.646 28.738 -0.122 0.000 0.907 67 Q HN 0.265 nan 8.270 nan 0.000 0.439 68 G N 1.113 109.864 108.800 -0.083 0.000 2.408 68 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 68 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 68 G C 1.435 176.296 174.900 -0.064 0.000 1.150 68 G CA 0.438 45.501 45.100 -0.061 0.000 0.776 68 G HN 0.188 nan 8.290 nan 0.000 0.542 69 I N -0.250 120.270 120.570 -0.084 0.000 2.233 69 I HA -0.088 4.082 4.170 0.000 0.000 0.243 69 I C 2.847 178.932 176.117 -0.052 0.000 1.093 69 I CA 0.768 62.019 61.300 -0.082 0.000 1.380 69 I CB -0.254 37.686 38.000 -0.100 0.000 1.067 69 I HN 0.086 nan 8.210 nan 0.000 0.413 70 R N 1.252 121.719 120.500 -0.056 0.000 2.091 70 R HA -0.216 4.124 4.340 0.000 0.000 0.238 70 R C 2.345 178.638 176.300 -0.013 0.000 1.136 70 R CA 1.842 57.920 56.100 -0.036 0.000 0.959 70 R CB -0.271 30.000 30.300 -0.049 0.000 0.856 70 R HN 0.373 nan 8.270 nan 0.000 0.437 71 A N 0.023 122.833 122.820 -0.016 0.000 1.877 71 A HA -0.138 4.182 4.320 0.000 0.000 0.216 71 A C 2.256 179.855 177.584 0.025 0.000 1.186 71 A CA 1.957 53.995 52.037 0.001 0.000 0.620 71 A CB -0.583 18.415 19.000 -0.004 0.000 0.822 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 S N -0.129 115.589 115.700 0.030 0.000 2.383 72 S HA -0.114 4.356 4.470 0.000 0.000 0.227 72 S C 1.756 176.460 174.600 0.173 0.000 1.026 72 S CA 1.378 59.631 58.200 0.089 0.000 0.981 72 S CB -0.569 62.659 63.200 0.048 0.000 0.818 72 S HN 0.749 nan 8.310 nan 0.000 0.472 73 I N -0.934 119.712 120.570 0.126 0.000 3.444 73 I HA 0.218 4.388 4.170 0.000 0.000 0.287 73 I C 1.824 177.992 176.117 0.085 0.000 1.302 73 I CA 0.578 61.980 61.300 0.170 0.000 1.368 73 I CB -0.296 37.777 38.000 0.122 0.000 1.048 73 I HN 0.151 nan 8.210 nan 0.000 0.487 74 A N 1.587 124.439 122.820 0.054 0.000 1.984 74 A HA 0.105 4.425 4.320 0.000 0.000 0.214 74 A C 2.398 179.993 177.584 0.019 0.000 1.173 74 A CA 0.394 52.446 52.037 0.025 0.000 0.673 74 A CB -0.215 18.794 19.000 0.015 0.000 0.830 74 A HN 0.372 nan 8.150 nan 0.000 0.453 75 R N -0.188 120.331 120.500 0.033 0.000 2.055 75 R HA 0.084 4.424 4.340 0.000 0.000 0.226 75 R C 0.060 176.350 176.300 -0.017 0.000 1.135 75 R CA 1.078 57.189 56.100 0.017 0.000 0.959 75 R CB -0.023 30.298 30.300 0.036 0.000 0.854 75 R HN 0.444 nan 8.270 nan 0.000 0.431 76 N N -0.756 117.925 118.700 -0.031 0.000 2.531 76 N HA 0.242 4.982 4.740 0.000 0.000 0.290 76 N C -0.991 174.342 175.510 -0.296 0.000 1.257 76 N CA -0.331 52.594 53.050 -0.208 0.000 0.863 76 N CB 1.722 39.987 38.487 -0.370 0.000 1.320 76 N HN -0.161 nan 8.380 nan 0.000 0.538 77 T N 1.122 115.412 114.554 -0.441 0.000 2.771 77 T HA 0.530 4.880 4.350 0.000 0.000 0.281 77 T C -1.033 173.366 174.700 -0.502 0.000 0.982 77 T CA -0.182 61.727 62.100 -0.317 0.000 0.978 77 T CB 0.071 68.836 68.868 -0.172 0.000 0.930 77 T HN 0.221 nan 8.240 nan 0.000 0.447 78 Y N 0.531 120.827 120.300 -0.007 0.000 2.536 78 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 78 Y C 1.155 177.051 175.900 -0.008 0.000 1.000 78 Y CA -1.228 56.869 58.100 -0.005 0.000 1.051 78 Y CB 1.540 39.996 38.460 -0.006 0.000 1.259 78 Y HN 0.588 nan 8.280 nan 0.000 0.468 79 D N 0.952 121.455 120.400 0.170 0.000 2.305 79 D HA 0.287 4.927 4.640 0.000 0.000 0.206 79 D C 0.029 176.370 176.300 0.069 0.000 0.974 79 D CA 0.821 54.872 54.000 0.086 0.000 0.871 79 D CB 0.641 41.475 40.800 0.058 0.000 0.947 79 D HN 0.480 nan 8.370 nan 0.000 0.516 80 A N 0.199 123.067 122.820 0.080 0.000 2.605 80 A HA 0.518 4.838 4.320 0.000 0.000 0.294 80 A C -1.413 176.158 177.584 -0.021 0.000 1.062 80 A CA -0.566 51.485 52.037 0.023 0.000 0.682 80 A CB 1.573 20.577 19.000 0.007 0.000 1.278 80 A HN -0.091 nan 8.150 nan 0.000 0.410 81 V N 1.348 121.227 119.914 -0.057 0.000 2.735 81 V HA 0.600 4.720 4.120 0.000 0.000 0.310 81 V C -0.702 175.335 176.094 -0.095 0.000 1.061 81 V CA -0.356 61.876 62.300 -0.113 0.000 0.913 81 V CB 1.893 33.638 31.823 -0.130 0.000 1.005 81 V HN 0.717 nan 8.190 nan 0.000 0.428 82 I N 2.801 123.314 120.570 -0.096 0.000 2.410 82 I HA 0.577 4.747 4.170 0.000 0.000 0.286 82 I C 0.558 176.610 176.117 -0.107 0.000 1.009 82 I CA -0.400 60.846 61.300 -0.090 0.000 1.111 82 I CB 1.889 39.883 38.000 -0.010 0.000 1.262 82 I HN 0.748 nan 8.210 nan 0.000 0.443 83 G N 7.580 116.282 108.800 -0.163 0.000 2.347 83 G HA2 0.709 4.669 3.960 0.000 0.000 0.314 83 G HA3 0.709 4.669 3.960 0.000 0.000 0.314 83 G C -0.641 174.156 174.900 -0.172 0.000 1.126 83 G CA -0.318 44.695 45.100 -0.145 0.000 0.929 83 G HN 0.497 nan 8.290 nan 0.000 0.441 84 I N 2.018 122.552 120.570 -0.060 0.000 2.433 84 I HA 0.725 4.895 4.170 0.000 0.000 0.292 84 I C 0.510 176.661 176.117 0.057 0.000 1.001 84 I CA -0.560 60.731 61.300 -0.016 0.000 1.119 84 I CB 2.361 40.434 38.000 0.122 0.000 1.289 84 I HN 0.633 nan 8.210 nan 0.000 0.438 85 G N 4.367 113.190 108.800 0.039 0.000 2.623 85 G HA2 0.624 4.584 3.960 0.000 0.000 0.290 85 G HA3 0.624 4.584 3.960 0.000 0.000 0.290 85 G C -1.986 172.971 174.900 0.094 0.000 1.437 85 G CA -0.422 44.727 45.100 0.081 0.000 0.798 85 G HN 0.287 nan 8.290 nan 0.000 0.488 86 V N 0.747 120.736 119.914 0.125 0.000 2.525 86 V HA 0.537 4.657 4.120 0.000 0.000 0.299 86 V C -0.419 175.762 176.094 0.145 0.000 1.034 86 V CA -0.507 61.878 62.300 0.142 0.000 0.863 86 V CB 1.380 33.302 31.823 0.165 0.000 0.999 86 V HN 0.616 nan 8.190 nan 0.000 0.423 87 L N 6.024 127.343 121.223 0.161 0.000 2.313 87 L HA 0.639 4.979 4.340 0.000 0.000 0.283 87 L C -0.672 176.411 176.870 0.356 0.000 1.013 87 L CA -0.319 54.657 54.840 0.227 0.000 0.816 87 L CB 1.841 43.997 42.059 0.162 0.000 1.236 87 L HN 0.483 nan 8.230 nan 0.000 0.419 88 I N 3.094 123.824 120.570 0.268 0.000 2.433 88 I HA 0.278 4.449 4.170 0.000 0.000 0.292 88 I C -0.016 176.015 176.117 -0.143 0.000 1.001 88 I CA -1.046 60.292 61.300 0.064 0.000 1.119 88 I CB 1.937 39.980 38.000 0.072 0.000 1.289 88 I HN 0.440 nan 8.210 nan 0.000 0.438 89 K N 4.499 124.452 120.400 -0.745 0.000 2.484 89 K HA 0.336 4.656 4.320 0.000 0.000 0.280 89 K C -0.052 176.387 176.600 -0.267 0.000 1.013 89 K CA 0.286 56.036 56.287 -0.895 0.000 1.029 89 K CB 0.567 32.455 32.500 -1.020 0.000 0.902 89 K HN 0.748 nan 8.250 nan 0.000 0.481 90 G N 1.281 110.025 108.800 -0.092 0.000 3.209 90 G HA2 0.225 4.185 3.960 0.000 0.000 0.236 90 G HA3 0.225 4.185 3.960 0.000 0.000 0.236 90 G C 0.059 174.956 174.900 -0.005 0.000 1.329 90 G CA -0.467 44.625 45.100 -0.012 0.000 1.015 90 G HN 0.560 nan 8.290 nan 0.000 0.571 91 S N -0.660 115.050 115.700 0.016 0.000 2.428 91 S HA 0.009 4.479 4.470 0.000 0.000 0.230 91 S C 1.644 176.265 174.600 0.036 0.000 1.014 91 S CA 1.404 59.615 58.200 0.017 0.000 0.957 91 S CB -0.375 62.837 63.200 0.018 0.000 0.784 91 S HN 0.969 nan 8.310 nan 0.000 0.499 92 T N -0.654 113.937 114.554 0.061 0.000 2.888 92 T HA 0.400 4.750 4.350 0.000 0.000 0.283 92 T C 0.797 175.564 174.700 0.112 0.000 1.013 92 T CA -0.702 61.451 62.100 0.087 0.000 0.938 92 T CB 0.375 69.304 68.868 0.102 0.000 1.298 92 T HN -0.114 nan 8.240 nan 0.000 0.580 93 M N -0.001 119.681 119.600 0.136 0.000 2.431 93 M HA 0.164 4.644 4.480 0.000 0.000 0.237 93 M C 1.562 177.930 176.300 0.113 0.000 1.130 93 M CA 0.319 55.670 55.300 0.086 0.000 1.002 93 M CB -1.868 30.816 32.600 0.140 0.000 1.524 93 M HN 0.919 nan 8.290 nan 0.000 0.482 94 H N 0.753 119.884 119.070 0.101 0.000 2.289 94 H HA -0.250 4.306 4.556 0.000 0.000 0.296 94 H C 1.817 177.183 175.328 0.064 0.000 1.091 94 H CA 2.694 58.796 56.048 0.091 0.000 1.274 94 H CB -0.209 29.585 29.762 0.052 0.000 1.364 94 H HN 0.302 nan 8.280 nan 0.000 0.490 95 F N 1.448 121.416 119.950 0.029 0.000 2.065 95 F HA -0.233 4.294 4.527 0.000 0.000 0.298 95 F C 2.172 177.883 175.800 -0.149 0.000 1.112 95 F CA 2.162 60.133 58.000 -0.048 0.000 1.212 95 F CB -0.381 38.616 39.000 -0.006 0.000 0.975 95 F HN 0.238 nan 8.300 nan 0.000 0.476 96 E N -0.453 119.627 120.200 -0.200 0.000 2.058 96 E HA -0.235 4.115 4.350 0.000 0.000 0.194 96 E C 1.992 178.298 176.600 -0.490 0.000 0.997 96 E CA 2.248 58.385 56.400 -0.439 0.000 0.801 96 E CB -0.670 28.731 29.700 -0.499 0.000 0.746 96 E HN 0.584 nan 8.360 nan 0.000 0.450 97 Y N -0.098 120.118 120.300 -0.139 0.000 2.286 97 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 97 Y C 2.175 177.980 175.900 -0.158 0.000 1.124 97 Y CA 0.833 58.854 58.100 -0.132 0.000 1.178 97 Y CB -0.563 37.835 38.460 -0.103 0.000 1.010 97 Y HN 0.154 nan 8.280 nan 0.000 0.536 98 I N -3.375 117.098 120.570 -0.161 0.000 2.716 98 I HA -0.027 4.143 4.170 0.000 0.000 0.259 98 I C 2.016 178.067 176.117 -0.110 0.000 1.172 98 I CA 0.967 62.214 61.300 -0.089 0.000 1.478 98 I CB -0.426 37.447 38.000 -0.212 0.000 1.104 98 I HN -0.125 nan 8.210 nan 0.000 0.439 99 S N 1.188 116.717 115.700 -0.285 0.000 2.359 99 S HA -0.259 4.211 4.470 0.000 0.000 0.224 99 S C 1.945 176.449 174.600 -0.160 0.000 1.035 99 S CA 2.109 60.119 58.200 -0.316 0.000 1.018 99 S CB -0.423 62.403 63.200 -0.624 0.000 0.876 99 S HN 0.668 nan 8.310 nan 0.000 0.448 100 E N 0.978 121.113 120.200 -0.108 0.000 2.077 100 E HA -0.136 4.214 4.350 0.000 0.000 0.193 100 E C 2.125 178.803 176.600 0.129 0.000 0.989 100 E CA 1.020 57.443 56.400 0.039 0.000 0.800 100 E CB -0.247 29.480 29.700 0.045 0.000 0.746 100 E HN 0.470 nan 8.360 nan 0.000 0.452 101 A N 0.449 123.315 122.820 0.076 0.000 1.930 101 A HA -0.093 4.227 4.320 0.000 0.000 0.217 101 A C 2.364 179.938 177.584 -0.018 0.000 1.175 101 A CA 1.196 53.275 52.037 0.069 0.000 0.627 101 A CB -0.462 18.640 19.000 0.171 0.000 0.815 101 A HN 0.232 nan 8.150 nan 0.000 0.443 102 V N -0.551 119.331 119.914 -0.053 0.000 2.358 102 V HA -0.193 3.927 4.120 0.000 0.000 0.246 102 V C 2.578 178.599 176.094 -0.122 0.000 1.047 102 V CA 1.845 64.062 62.300 -0.138 0.000 1.035 102 V CB -0.547 31.206 31.823 -0.117 0.000 0.658 102 V HN 0.361 nan 8.190 nan 0.000 0.452 103 V N -0.318 119.537 119.914 -0.099 0.000 2.332 103 V HA -0.313 3.807 4.120 0.000 0.000 0.248 103 V C 2.293 178.288 176.094 -0.164 0.000 1.055 103 V CA 2.395 64.608 62.300 -0.145 0.000 1.038 103 V CB -0.836 30.890 31.823 -0.161 0.000 0.651 103 V HN 0.636 nan 8.190 nan 0.000 0.450 104 H N 0.005 119.016 119.070 -0.099 0.000 2.389 104 H HA -0.008 4.548 4.556 0.000 0.000 0.299 104 H C 2.286 177.550 175.328 -0.106 0.000 1.081 104 H CA 1.488 57.484 56.048 -0.086 0.000 1.345 104 H CB -0.564 29.159 29.762 -0.066 0.000 1.393 104 H HN 0.455 nan 8.280 nan 0.000 0.520 105 G N 0.222 109.001 108.800 -0.035 0.000 2.422 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 105 G C 1.476 176.304 174.900 -0.120 0.000 1.146 105 G CA 0.583 45.614 45.100 -0.114 0.000 0.769 105 G HN 0.183 nan 8.290 nan 0.000 0.547 106 L N -0.178 120.966 121.223 -0.132 0.000 2.093 106 L HA 0.126 4.466 4.340 0.000 0.000 0.208 106 L C 2.719 179.521 176.870 -0.114 0.000 1.085 106 L CA 1.588 56.348 54.840 -0.133 0.000 0.755 106 L CB -0.640 41.328 42.059 -0.152 0.000 0.904 106 L HN 0.277 nan 8.230 nan 0.000 0.435 107 M N -0.769 118.762 119.600 -0.115 0.000 2.132 107 M HA -0.173 4.307 4.480 0.000 0.000 0.263 107 M C 2.408 178.668 176.300 -0.066 0.000 1.065 107 M CA 1.577 56.817 55.300 -0.100 0.000 1.122 107 M CB -0.428 32.096 32.600 -0.127 0.000 1.365 107 M HN 0.132 nan 8.290 nan 0.000 0.411 108 R N -0.659 119.809 120.500 -0.052 0.000 2.070 108 R HA -0.112 4.228 4.340 0.000 0.000 0.233 108 R C 1.852 178.124 176.300 -0.046 0.000 1.137 108 R CA 2.023 58.101 56.100 -0.038 0.000 0.945 108 R CB -0.590 29.691 30.300 -0.032 0.000 0.845 108 R HN 0.343 nan 8.270 nan 0.000 0.430 109 V N 0.663 120.540 119.914 -0.061 0.000 2.332 109 V HA -0.198 3.922 4.120 0.000 0.000 0.248 109 V C 2.416 178.482 176.094 -0.047 0.000 1.055 109 V CA 2.107 64.372 62.300 -0.058 0.000 1.038 109 V CB -0.933 30.845 31.823 -0.075 0.000 0.651 109 V HN 0.704 nan 8.190 nan 0.000 0.450 110 G N -0.482 108.285 108.800 -0.054 0.000 2.418 110 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 110 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 110 G C 1.559 176.439 174.900 -0.033 0.000 1.158 110 G CA 0.850 45.923 45.100 -0.045 0.000 0.771 110 G HN 0.481 nan 8.290 nan 0.000 0.545 111 L N 0.203 121.407 121.223 -0.033 0.000 2.179 111 L HA 0.038 4.378 4.340 0.000 0.000 0.208 111 L C 2.365 179.223 176.870 -0.019 0.000 1.096 111 L CA 0.714 55.539 54.840 -0.024 0.000 0.779 111 L CB -0.253 41.792 42.059 -0.023 0.000 0.922 111 L HN 0.055 nan 8.230 nan 0.000 0.443 112 D N -0.309 120.078 120.400 -0.022 0.000 2.117 112 D HA -0.146 4.494 4.640 0.000 0.000 0.198 112 D C 2.386 178.677 176.300 -0.014 0.000 0.982 112 D CA 1.752 55.741 54.000 -0.018 0.000 0.828 112 D CB 0.014 40.801 40.800 -0.021 0.000 0.967 112 D HN 0.291 nan 8.370 nan 0.000 0.464 113 S N -1.335 114.356 115.700 -0.015 0.000 2.478 113 S HA 0.221 4.691 4.470 0.000 0.000 0.222 113 S C 1.866 176.463 174.600 -0.004 0.000 1.008 113 S CA 0.978 59.173 58.200 -0.008 0.000 0.928 113 S CB 0.510 63.708 63.200 -0.004 0.000 0.781 113 S HN 0.307 nan 8.310 nan 0.000 0.518 114 G N 0.430 109.225 108.800 -0.008 0.000 2.205 114 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 114 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 114 G C 0.062 174.960 174.900 -0.002 0.000 0.980 114 G CA 0.151 45.247 45.100 -0.006 0.000 0.632 114 G HN 0.801 nan 8.290 nan 0.000 0.533 115 V N 2.406 122.321 119.914 0.001 0.000 2.406 115 V HA 0.436 4.556 4.120 0.000 0.000 0.272 115 V C -1.590 174.499 176.094 -0.008 0.000 1.043 115 V CA -1.554 60.751 62.300 0.008 0.000 0.915 115 V CB 1.339 33.178 31.823 0.027 0.000 0.988 115 V HN 0.129 nan 8.190 nan 0.000 0.466 116 P HA 0.107 nan 4.420 nan 0.000 0.263 116 P C -0.657 176.620 177.300 -0.039 0.000 1.195 116 P CA 0.157 63.243 63.100 -0.024 0.000 0.762 116 P CB 0.474 32.163 31.700 -0.017 0.000 0.799 117 V N 5.915 125.794 119.914 -0.058 0.000 2.384 117 V HA 0.256 4.376 4.120 0.000 0.000 0.287 117 V C 0.230 176.263 176.094 -0.102 0.000 1.020 117 V CA -0.648 61.602 62.300 -0.084 0.000 0.850 117 V CB 1.310 33.077 31.823 -0.094 0.000 0.987 117 V HN 0.381 nan 8.190 nan 0.000 0.436 118 I N 5.366 125.865 120.570 -0.118 0.000 2.365 118 I HA 0.291 4.461 4.170 0.000 0.000 0.291 118 I C -0.001 175.948 176.117 -0.279 0.000 1.004 118 I CA -0.774 60.434 61.300 -0.153 0.000 1.311 118 I CB 1.390 39.330 38.000 -0.099 0.000 1.401 118 I HN 0.456 nan 8.210 nan 0.000 0.491 119 L N 6.457 127.479 121.223 -0.335 0.000 2.342 119 L HA 0.459 4.799 4.340 0.000 0.000 0.285 119 L C 0.803 177.135 176.870 -0.897 0.000 1.095 119 L CA 0.461 55.038 54.840 -0.439 0.000 0.843 119 L CB 0.555 42.443 42.059 -0.286 0.000 1.201 119 L HN 0.722 nan 8.230 nan 0.000 0.445 120 G N 5.385 113.586 108.800 -0.999 0.000 4.433 120 G HA2 0.277 4.237 3.960 0.000 0.000 0.304 120 G HA3 0.277 4.237 3.960 0.000 0.000 0.304 120 G C -0.711 173.711 174.900 -0.798 0.000 1.254 120 G CA -0.285 43.699 45.100 -1.862 0.000 0.999 120 G HN 0.454 nan 8.290 nan 0.000 0.576 121 L N 1.168 122.123 121.223 -0.447 0.000 2.257 121 L HA 0.585 4.925 4.340 0.000 0.000 0.290 121 L C -0.373 176.478 176.870 -0.033 0.000 1.044 121 L CA -0.674 54.067 54.840 -0.165 0.000 0.810 121 L CB 1.003 42.971 42.059 -0.151 0.000 1.193 121 L HN 0.007 nan 8.230 nan 0.000 0.425 122 L N 4.510 125.777 121.223 0.072 0.000 2.289 122 L HA 0.525 4.865 4.340 0.000 0.000 0.285 122 L C 0.038 176.982 176.870 0.123 0.000 1.049 122 L CA -0.544 54.368 54.840 0.120 0.000 0.804 122 L CB 1.503 43.652 42.059 0.151 0.000 1.195 122 L HN 0.671 nan 8.230 nan 0.000 0.428 123 T N 0.617 115.256 114.554 0.141 0.000 2.977 123 T HA 0.569 4.919 4.350 0.000 0.000 0.346 123 T C -0.337 174.548 174.700 0.309 0.000 1.140 123 T CA -0.703 61.550 62.100 0.256 0.000 1.040 123 T CB 0.740 69.676 68.868 0.114 0.000 1.046 123 T HN 0.347 nan 8.240 nan 0.000 0.494 124 V N 1.579 121.649 119.914 0.261 0.000 3.046 124 V HA 0.607 4.727 4.120 0.000 0.000 0.316 124 V C 1.012 177.045 176.094 -0.101 0.000 1.104 124 V CA -1.296 61.058 62.300 0.090 0.000 1.006 124 V CB 1.492 33.355 31.823 0.066 0.000 1.058 124 V HN 0.675 nan 8.190 nan 0.000 0.440 125 L N 1.167 122.321 121.223 -0.116 0.000 2.179 125 L HA 0.211 4.551 4.340 0.000 0.000 0.208 125 L C 0.701 177.482 176.870 -0.149 0.000 1.096 125 L CA 1.241 55.962 54.840 -0.200 0.000 0.779 125 L CB -0.408 41.577 42.059 -0.124 0.000 0.922 125 L HN 1.046 nan 8.230 nan 0.000 0.443 126 N N -3.184 115.472 118.700 -0.074 0.000 2.825 126 N HA 0.059 4.799 4.740 0.000 0.000 0.253 126 N C 0.143 175.653 175.510 0.000 0.000 1.426 126 N CA -0.689 52.337 53.050 -0.040 0.000 0.851 126 N CB 0.783 39.248 38.487 -0.037 0.000 1.470 126 N HN -0.177 nan 8.380 nan 0.000 0.517 127 E N 0.013 120.223 120.200 0.016 0.000 2.085 127 E HA -0.224 4.126 4.350 0.000 0.000 0.194 127 E C 0.783 177.408 176.600 0.041 0.000 0.994 127 E CA 1.861 58.283 56.400 0.038 0.000 0.801 127 E CB -0.077 29.645 29.700 0.037 0.000 0.743 127 E HN 0.646 nan 8.360 nan 0.000 0.453 128 E N 0.409 120.625 120.200 0.026 0.000 2.085 128 E HA -0.209 4.141 4.350 0.000 0.000 0.194 128 E C 2.138 178.771 176.600 0.055 0.000 0.994 128 E CA 1.543 57.963 56.400 0.033 0.000 0.801 128 E CB -0.196 29.504 29.700 -0.000 0.000 0.743 128 E HN 0.431 nan 8.360 nan 0.000 0.453 129 Q N -0.407 119.414 119.800 0.034 0.000 2.170 129 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 129 Q C 2.152 178.209 176.000 0.094 0.000 0.976 129 Q CA 1.276 57.112 55.803 0.055 0.000 0.858 129 Q CB -0.141 28.612 28.738 0.024 0.000 0.907 129 Q HN 0.322 nan 8.270 nan 0.000 0.433 130 A N 0.834 123.700 122.820 0.077 0.000 1.872 130 A HA -0.115 4.205 4.320 0.000 0.000 0.214 130 A C 2.060 179.689 177.584 0.075 0.000 1.187 130 A CA 0.860 52.944 52.037 0.078 0.000 0.614 130 A CB -0.602 18.450 19.000 0.086 0.000 0.826 130 A HN 0.259 nan 8.150 nan 0.000 0.442 131 L N -2.091 119.182 121.223 0.083 0.000 2.042 131 L HA -0.215 4.125 4.340 0.000 0.000 0.210 131 L C 2.595 179.521 176.870 0.093 0.000 1.076 131 L CA 1.807 56.691 54.840 0.073 0.000 0.749 131 L CB -0.752 41.350 42.059 0.072 0.000 0.893 131 L HN 0.541 nan 8.230 nan 0.000 0.432 132 Y N 1.161 121.460 120.300 -0.001 0.000 2.207 132 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 132 Y C 2.511 178.416 175.900 0.008 0.000 1.156 132 Y CA 1.544 59.648 58.100 0.008 0.000 1.182 132 Y CB -0.123 38.344 38.460 0.013 0.000 0.979 132 Y HN -0.002 nan 8.280 nan 0.000 0.521 133 R N -0.645 119.877 120.500 0.037 0.000 2.313 133 R HA 0.195 4.535 4.340 0.000 0.000 0.199 133 R C 1.448 177.681 176.300 -0.113 0.000 0.958 133 R CA 0.499 56.532 56.100 -0.112 0.000 1.047 133 R CB 0.014 30.135 30.300 -0.298 0.000 0.955 133 R HN 0.283 nan 8.270 nan 0.000 0.481 134 A N -0.320 122.447 122.820 -0.089 0.000 2.430 134 A HA 0.358 4.678 4.320 0.000 0.000 0.243 134 A C 1.239 178.741 177.584 -0.136 0.000 1.254 134 A CA 0.412 52.386 52.037 -0.106 0.000 0.914 134 A CB 0.345 19.321 19.000 -0.041 0.000 0.998 134 A HN 0.328 nan 8.150 nan 0.000 0.515 135 G N -1.378 107.322 108.800 -0.166 0.000 2.175 135 G HA2 -0.161 3.799 3.960 0.000 0.000 0.244 135 G HA3 -0.161 3.799 3.960 0.000 0.000 0.244 135 G C -0.111 174.716 174.900 -0.122 0.000 0.982 135 G CA 0.233 45.227 45.100 -0.176 0.000 0.641 135 G HN 0.305 nan 8.290 nan 0.000 0.527 136 L N 0.542 121.719 121.223 -0.077 0.000 2.439 136 L HA 0.550 4.890 4.340 0.000 0.000 0.259 136 L C 1.119 178.002 176.870 0.021 0.000 1.129 136 L CA -0.264 54.565 54.840 -0.019 0.000 0.803 136 L CB 0.314 42.381 42.059 0.013 0.000 1.161 136 L HN 0.282 nan 8.230 nan 0.000 0.462 137 N N 1.630 120.363 118.700 0.056 0.000 2.716 137 N HA -0.219 4.521 4.740 0.000 0.000 0.250 137 N C 0.941 176.547 175.510 0.159 0.000 1.033 137 N CA 1.080 54.200 53.050 0.116 0.000 0.727 137 N CB -1.301 37.290 38.487 0.173 0.000 0.950 137 N HN 1.047 nan 8.380 nan 0.000 0.541 138 G N -2.656 106.175 108.800 0.051 0.000 2.159 138 G HA2 -0.192 3.768 3.960 0.000 0.000 0.256 138 G HA3 -0.192 3.768 3.960 0.000 0.000 0.256 138 G C 0.533 175.356 174.900 -0.128 0.000 0.977 138 G CA 0.792 45.914 45.100 0.037 0.000 0.652 138 G HN 0.924 nan 8.290 nan 0.000 0.531 139 G N -1.161 107.355 108.800 -0.474 0.000 2.522 139 G HA2 0.575 4.535 3.960 0.000 0.000 0.304 139 G HA3 0.575 4.535 3.960 0.000 0.000 0.304 139 G C -0.427 174.228 174.900 -0.408 0.000 1.210 139 G CA -0.086 44.371 45.100 -1.071 0.000 0.960 139 G HN 0.844 nan 8.290 nan 0.000 0.497 140 H N 0.084 118.915 119.070 -0.398 0.000 2.527 140 H HA 0.304 4.860 4.556 0.000 0.000 0.321 140 H C 0.141 175.377 175.328 -0.153 0.000 1.087 140 H CA -0.782 55.130 56.048 -0.226 0.000 1.337 140 H CB 0.905 30.540 29.762 -0.212 0.000 1.440 140 H HN 0.318 nan 8.280 nan 0.000 0.490 141 N N 3.458 121.770 118.700 -0.647 0.000 2.406 141 N HA -0.048 4.692 4.740 0.000 0.000 0.265 141 N C 0.137 175.105 175.510 -0.903 0.000 1.203 141 N CA 0.286 52.991 53.050 -0.574 0.000 0.945 141 N CB 0.055 38.313 38.487 -0.382 0.000 1.165 141 N HN 0.692 nan 8.380 nan 0.000 0.485 142 H N 1.853 120.401 119.070 -0.870 0.000 2.491 142 H HA 0.031 4.587 4.556 0.000 0.000 0.290 142 H C 1.809 176.219 175.328 -1.529 0.000 1.050 142 H CA 1.324 56.731 56.048 -1.069 0.000 1.309 142 H CB 0.028 29.239 29.762 -0.918 0.000 1.392 142 H HN 0.716 nan 8.280 nan 0.000 0.554 143 G N 0.689 108.873 108.800 -1.027 0.000 2.442 143 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 143 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 143 G C 1.623 176.328 174.900 -0.326 0.000 1.141 143 G CA 0.904 45.648 45.100 -0.594 0.000 0.763 143 G HN 0.382 nan 8.290 nan 0.000 0.554 144 N N 1.584 120.078 118.700 -0.345 0.000 2.069 144 N HA -0.096 4.644 4.740 0.000 0.000 0.191 144 N C 1.720 177.170 175.510 -0.100 0.000 1.031 144 N CA 1.450 54.400 53.050 -0.167 0.000 0.852 144 N CB -0.433 37.962 38.487 -0.153 0.000 1.018 144 N HN 0.269 nan 8.380 nan 0.000 0.423 145 D N 0.189 120.462 120.400 -0.211 0.000 2.123 145 D HA -0.161 4.479 4.640 0.000 0.000 0.196 145 D C 1.847 178.210 176.300 0.105 0.000 0.992 145 D CA 0.716 54.676 54.000 -0.067 0.000 0.833 145 D CB -0.320 40.407 40.800 -0.123 0.000 0.954 145 D HN 0.386 nan 8.370 nan 0.000 0.455 146 W N 1.415 122.727 121.300 0.020 0.000 2.388 146 W HA 0.065 4.725 4.660 0.000 0.000 0.294 146 W C 2.563 179.084 176.519 0.003 0.000 1.212 146 W CA 0.738 58.092 57.345 0.014 0.000 1.271 146 W CB -1.480 27.991 29.460 0.019 0.000 1.126 146 W HN 0.012 nan 8.180 nan 0.000 0.535 147 G N 0.211 109.138 108.800 0.211 0.000 2.421 147 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 147 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 147 G C 1.760 176.702 174.900 0.070 0.000 1.171 147 G CA 1.593 46.774 45.100 0.136 0.000 0.775 147 G HN 0.222 nan 8.290 nan 0.000 0.543 148 S N 1.133 116.884 115.700 0.086 0.000 2.368 148 S HA -0.036 4.434 4.470 0.000 0.000 0.225 148 S C 2.801 177.344 174.600 -0.094 0.000 1.030 148 S CA 1.252 59.418 58.200 -0.057 0.000 0.999 148 S CB -0.447 62.834 63.200 0.135 0.000 0.844 148 S HN 0.598 nan 8.310 nan 0.000 0.459 149 A N 1.621 124.458 122.820 0.029 0.000 1.908 149 A HA 0.035 4.355 4.320 0.000 0.000 0.218 149 A C 2.357 179.938 177.584 -0.005 0.000 1.181 149 A CA 1.812 53.867 52.037 0.031 0.000 0.627 149 A CB -1.098 17.963 19.000 0.102 0.000 0.818 149 A HN 0.526 nan 8.150 nan 0.000 0.445 150 A N -0.700 122.124 122.820 0.006 0.000 1.902 150 A HA 0.014 4.334 4.320 0.000 0.000 0.217 150 A C 2.251 179.809 177.584 -0.043 0.000 1.181 150 A CA 1.740 53.772 52.037 -0.009 0.000 0.623 150 A CB -0.937 18.071 19.000 0.013 0.000 0.818 150 A HN 0.373 nan 8.150 nan 0.000 0.443 151 V N 0.083 119.935 119.914 -0.103 0.000 2.261 151 V HA -0.296 3.824 4.120 0.000 0.000 0.246 151 V C 2.584 178.608 176.094 -0.116 0.000 1.047 151 V CA 2.453 64.666 62.300 -0.146 0.000 1.015 151 V CB -0.683 30.923 31.823 -0.362 0.000 0.642 151 V HN 0.811 nan 8.190 nan 0.000 0.446 152 E N -0.509 119.614 120.200 -0.129 0.000 2.058 152 E HA -0.259 4.092 4.350 0.000 0.000 0.194 152 E C 2.257 178.834 176.600 -0.037 0.000 0.997 152 E CA 1.605 57.962 56.400 -0.071 0.000 0.801 152 E CB -0.089 29.578 29.700 -0.055 0.000 0.746 152 E HN 0.365 nan 8.360 nan 0.000 0.450 153 M N 0.058 119.640 119.600 -0.030 0.000 2.229 153 M HA -0.010 4.470 4.480 0.000 0.000 0.264 153 M C 2.355 178.648 176.300 -0.013 0.000 1.063 153 M CA 1.336 56.626 55.300 -0.017 0.000 1.114 153 M CB -1.171 31.420 32.600 -0.015 0.000 1.387 153 M HN 0.268 nan 8.290 nan 0.000 0.420 154 G N 0.241 109.032 108.800 -0.015 0.000 2.402 154 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 154 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 154 G C 1.697 176.596 174.900 -0.002 0.000 1.162 154 G CA 0.378 45.477 45.100 -0.002 0.000 0.777 154 G HN 0.401 nan 8.290 nan 0.000 0.539 155 L N -0.186 121.031 121.223 -0.010 0.000 2.109 155 L HA 0.037 4.377 4.340 0.000 0.000 0.207 155 L C 2.830 179.698 176.870 -0.004 0.000 1.086 155 L CA 0.965 55.802 54.840 -0.005 0.000 0.760 155 L CB -0.198 41.856 42.059 -0.008 0.000 0.910 155 L HN 0.153 nan 8.230 nan 0.000 0.437 156 K N 0.107 120.503 120.400 -0.006 0.000 2.288 156 K HA -0.006 4.314 4.320 0.000 0.000 0.201 156 K C 1.992 178.591 176.600 -0.003 0.000 1.048 156 K CA 0.914 57.198 56.287 -0.004 0.000 0.956 156 K CB -0.049 32.448 32.500 -0.006 0.000 0.746 156 K HN 0.234 nan 8.250 nan 0.000 0.461 157 A N 1.236 124.055 122.820 -0.002 0.000 2.167 157 A HA 0.039 4.359 4.320 0.000 0.000 0.214 157 A C 0.679 178.263 177.584 0.001 0.000 1.151 157 A CA 0.423 52.460 52.037 -0.000 0.000 0.735 157 A CB -0.138 18.863 19.000 0.002 0.000 0.802 157 A HN 0.245 nan 8.150 nan 0.000 0.467 158 L N 0.000 121.224 121.223 0.001 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.841 54.840 0.002 0.000 0.813 158 L CB 0.000 42.059 42.059 0.001 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502