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 1ifq_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSVLLTXIAR VADGLPLAAS XQEDEQSGRD LQQYQSQAKQ LFRKLNEQSP DATA SEQUENCE TRCTLEAGAX TFHYIIEQGV CYLVLCEAAF PKKLAFAYLE DLHSEFDEQH DATA SEQUENCE GKKVPTVSRP YSFIEFDTFI QKTKKLYI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.104 45.100 0.006 0.000 0.502 1 S N 1.144 116.855 115.700 0.018 0.000 2.686 1 S HA 0.530 5.000 4.470 0.000 0.000 0.324 1 S C 0.948 175.512 174.600 -0.060 0.000 1.172 1 S CA 0.289 58.506 58.200 0.029 0.000 1.127 1 S CB -0.435 62.839 63.200 0.124 0.000 1.338 1 S HN 1.980 nan 8.310 nan 0.000 0.547 2 V N 0.944 120.787 119.914 -0.118 0.000 3.036 2 V HA 0.808 4.929 4.120 0.000 0.000 0.308 2 V C 0.073 175.976 176.094 -0.318 0.000 1.070 2 V CA -0.871 61.324 62.300 -0.174 0.000 1.056 2 V CB 1.258 32.996 31.823 -0.143 0.000 1.084 2 V HN 0.582 nan 8.190 nan 0.000 0.471 3 L N 2.690 123.725 121.223 -0.313 0.000 2.669 3 L HA 0.467 4.807 4.340 0.000 0.000 0.273 3 L C -0.218 176.503 176.870 -0.248 0.000 1.441 3 L CA -0.062 54.517 54.840 -0.435 0.000 0.745 3 L CB 0.294 41.959 42.059 -0.657 0.000 1.044 3 L HN 0.698 nan 8.230 nan 0.000 0.523 4 L N 1.173 122.277 121.223 -0.199 0.000 2.745 4 L HA 0.069 4.409 4.340 0.000 0.000 0.273 4 L C 0.421 177.272 176.870 -0.032 0.000 1.156 4 L CA 0.652 55.432 54.840 -0.099 0.000 0.982 4 L CB -0.727 41.243 42.059 -0.148 0.000 1.295 4 L HN 0.398 nan 8.230 nan 0.000 0.483 8 A N 4.907 127.247 122.820 -0.800 0.000 2.556 8 A HA 0.807 5.127 4.320 0.000 0.000 0.294 8 A C -0.968 176.174 177.584 -0.737 0.000 1.091 8 A CA -0.756 50.762 52.037 -0.864 0.000 0.704 8 A CB 2.164 20.340 19.000 -1.373 0.000 1.300 8 A HN 0.759 nan 8.150 nan 0.000 0.406 9 R N 1.224 121.415 120.500 -0.514 0.000 2.401 9 R HA 0.345 4.685 4.340 0.000 0.000 0.299 9 R C 0.466 176.576 176.300 -0.315 0.000 1.064 9 R CA -0.186 55.710 56.100 -0.340 0.000 1.000 9 R CB 0.571 30.748 30.300 -0.205 0.000 0.973 9 R HN 0.491 nan 8.270 nan 0.000 0.438 10 V N 4.860 124.629 119.914 -0.242 0.000 2.343 10 V HA -0.278 3.843 4.120 0.000 0.000 0.247 10 V C 2.307 178.337 176.094 -0.108 0.000 1.051 10 V CA 2.192 64.391 62.300 -0.169 0.000 1.036 10 V CB -0.824 30.932 31.823 -0.112 0.000 0.654 10 V HN 1.002 nan 8.190 nan 0.000 0.451 11 A N 1.334 124.100 122.820 -0.090 0.000 1.884 11 A HA -0.285 4.035 4.320 0.000 0.000 0.219 11 A C 1.785 179.337 177.584 -0.054 0.000 1.197 11 A CA 2.520 54.522 52.037 -0.058 0.000 0.637 11 A CB -0.504 18.467 19.000 -0.049 0.000 0.827 11 A HN 0.761 nan 8.150 nan 0.000 0.450 12 D N -4.532 115.825 120.400 -0.072 0.000 2.539 12 D HA 0.329 4.969 4.640 0.000 0.000 0.232 12 D C 0.951 177.210 176.300 -0.067 0.000 1.256 12 D CA 0.838 54.806 54.000 -0.055 0.000 0.810 12 D CB -0.598 40.174 40.800 -0.046 0.000 1.090 12 D HN 1.029 nan 8.370 nan 0.000 0.519 13 G N 0.963 109.688 108.800 -0.126 0.000 2.168 13 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 13 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 13 G C 0.065 174.826 174.900 -0.232 0.000 0.977 13 G CA 0.230 45.228 45.100 -0.170 0.000 0.659 13 G HN 0.479 nan 8.290 nan 0.000 0.533 14 L N 1.982 123.083 121.223 -0.204 0.000 2.584 14 L HA 0.434 4.774 4.340 0.000 0.000 0.272 14 L C -1.573 175.112 176.870 -0.309 0.000 1.195 14 L CA -1.038 53.687 54.840 -0.192 0.000 0.920 14 L CB 0.248 42.229 42.059 -0.130 0.000 1.173 14 L HN -0.043 nan 8.230 nan 0.000 0.489 15 P HA 0.070 nan 4.420 nan 0.000 0.268 15 P C 0.031 176.995 177.300 -0.561 0.000 1.204 15 P CA 0.215 62.972 63.100 -0.571 0.000 0.768 15 P CB 0.692 31.878 31.700 -0.856 0.000 0.842 16 L N 1.655 122.592 121.223 -0.476 0.000 2.600 16 L HA 0.521 4.861 4.340 0.000 0.000 0.213 16 L C 0.802 177.645 176.870 -0.045 0.000 1.045 16 L CA 0.303 55.048 54.840 -0.159 0.000 0.863 16 L CB 0.037 41.966 42.059 -0.216 0.000 1.189 16 L HN 0.356 nan 8.230 nan 0.000 0.484 17 A N -0.257 122.488 122.820 -0.126 0.000 2.605 17 A HA 0.851 5.171 4.320 0.000 0.000 0.294 17 A C -1.695 175.995 177.584 0.177 0.000 1.062 17 A CA 0.114 52.249 52.037 0.163 0.000 0.682 17 A CB 1.470 20.634 19.000 0.274 0.000 1.278 17 A HN 0.085 nan 8.150 nan 0.000 0.410 18 A N -0.054 122.962 122.820 0.327 0.000 2.610 18 A HA 0.988 5.308 4.320 0.000 0.000 0.291 18 A C -0.433 177.288 177.584 0.228 0.000 1.086 18 A CA 0.213 52.416 52.037 0.277 0.000 0.677 18 A CB 1.170 20.384 19.000 0.358 0.000 1.278 18 A HN 2.320 nan 8.150 nan 0.000 0.414 22 E N 1.129 121.348 120.200 0.032 0.000 2.313 22 E HA 0.308 4.658 4.350 0.000 0.000 0.276 22 E C -0.432 176.177 176.600 0.016 0.000 1.031 22 E CA 0.500 56.911 56.400 0.018 0.000 0.857 22 E CB 0.761 30.471 29.700 0.017 0.000 1.040 22 E HN 0.579 nan 8.360 nan 0.000 0.408 23 D N 4.816 125.221 120.400 0.009 0.000 2.479 23 D HA 0.086 4.726 4.640 0.000 0.000 0.257 23 D C -0.405 175.900 176.300 0.008 0.000 1.230 23 D CA 0.902 54.907 54.000 0.007 0.000 0.912 23 D CB -0.637 40.166 40.800 0.005 0.000 1.130 23 D HN 0.608 nan 8.370 nan 0.000 0.515 24 E N 0.631 120.836 120.200 0.007 0.000 5.234 24 E HA -0.155 4.195 4.350 0.000 0.000 0.170 24 E C -0.150 176.457 176.600 0.010 0.000 1.556 24 E CA 0.718 57.122 56.400 0.006 0.000 1.185 24 E CB -1.087 28.616 29.700 0.005 0.000 1.023 24 E HN 0.973 nan 8.360 nan 0.000 0.337 25 Q N -0.673 119.132 119.800 0.009 0.000 2.545 25 Q HA 0.505 4.845 4.340 0.000 0.000 0.273 25 Q C -0.651 175.344 176.000 -0.008 0.000 0.975 25 Q CA -0.701 55.109 55.803 0.011 0.000 0.876 25 Q CB 1.184 29.943 28.738 0.035 0.000 1.472 25 Q HN 0.287 nan 8.270 nan 0.000 0.389 26 S N 0.073 115.758 115.700 -0.025 0.000 2.572 26 S HA 0.317 4.787 4.470 0.000 0.000 0.279 26 S C 1.027 175.588 174.600 -0.065 0.000 1.341 26 S CA 0.081 58.254 58.200 -0.045 0.000 1.043 26 S CB 0.879 64.045 63.200 -0.056 0.000 0.887 26 S HN 0.971 nan 8.310 nan 0.000 0.516 27 G N 1.179 109.947 108.800 -0.054 0.000 2.848 27 G HA2 0.187 4.147 3.960 0.000 0.000 0.208 27 G HA3 0.187 4.147 3.960 0.000 0.000 0.208 27 G C 1.451 176.300 174.900 -0.085 0.000 1.152 27 G CA 0.347 45.414 45.100 -0.055 0.000 0.789 27 G HN 0.980 nan 8.290 nan 0.000 0.531 28 R N 0.808 121.245 120.500 -0.105 0.000 2.075 28 R HA 0.058 4.398 4.340 0.000 0.000 0.220 28 R C 2.022 178.179 176.300 -0.239 0.000 1.118 28 R CA 1.542 57.566 56.100 -0.127 0.000 0.986 28 R CB -1.028 29.215 30.300 -0.094 0.000 0.884 28 R HN 0.324 nan 8.270 nan 0.000 0.439 29 D N 0.870 121.077 120.400 -0.322 0.000 2.097 29 D HA -0.121 4.519 4.640 0.000 0.000 0.197 29 D C 2.018 177.676 176.300 -1.070 0.000 0.984 29 D CA 1.421 54.984 54.000 -0.729 0.000 0.826 29 D CB -0.411 40.075 40.800 -0.523 0.000 0.973 29 D HN 0.238 nan 8.370 nan 0.000 0.460 30 L N 1.461 122.406 121.223 -0.464 0.000 1.971 30 L HA -0.299 4.041 4.340 0.000 0.000 0.215 30 L C 2.742 179.540 176.870 -0.120 0.000 1.072 30 L CA 3.015 57.753 54.840 -0.170 0.000 0.758 30 L CB -1.310 40.726 42.059 -0.038 0.000 0.889 30 L HN 0.101 nan 8.230 nan 0.000 0.433 31 Q N -0.794 118.935 119.800 -0.118 0.000 2.135 31 Q HA -0.314 4.026 4.340 0.000 0.000 0.204 31 Q C 2.178 178.146 176.000 -0.053 0.000 0.981 31 Q CA 2.194 57.963 55.803 -0.056 0.000 0.856 31 Q CB -1.170 27.536 28.738 -0.054 0.000 0.902 31 Q HN 0.753 nan 8.270 nan 0.000 0.425 32 Q N -0.857 118.855 119.800 -0.147 0.000 2.020 32 Q HA -0.116 4.225 4.340 0.000 0.000 0.202 32 Q C 1.879 177.935 176.000 0.093 0.000 0.982 32 Q CA 2.263 58.018 55.803 -0.080 0.000 0.838 32 Q CB -0.588 28.042 28.738 -0.179 0.000 0.899 32 Q HN 0.868 nan 8.270 nan 0.000 0.423 33 Y N 0.319 120.659 120.300 0.067 0.000 2.097 33 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 33 Y C 2.541 178.507 175.900 0.109 0.000 1.152 33 Y CA 1.053 59.218 58.100 0.109 0.000 1.136 33 Y CB -0.188 38.291 38.460 0.032 0.000 0.975 33 Y HN 0.248 nan 8.280 nan 0.000 0.498 34 Q N 0.005 119.942 119.800 0.229 0.000 2.112 34 Q HA -0.198 4.143 4.340 0.000 0.000 0.206 34 Q C 2.430 178.491 176.000 0.101 0.000 0.987 34 Q CA 1.864 57.761 55.803 0.156 0.000 0.858 34 Q CB -0.290 28.521 28.738 0.121 0.000 0.905 34 Q HN 0.394 nan 8.270 nan 0.000 0.420 35 S N 0.943 116.689 115.700 0.077 0.000 2.343 35 S HA -0.208 4.262 4.470 0.000 0.000 0.219 35 S C 1.891 176.485 174.600 -0.010 0.000 1.033 35 S CA 1.258 59.478 58.200 0.032 0.000 1.014 35 S CB -0.257 62.956 63.200 0.022 0.000 0.915 35 S HN 0.369 nan 8.310 nan 0.000 0.435 36 Q N 0.592 120.404 119.800 0.019 0.000 2.197 36 Q HA -0.128 4.212 4.340 0.000 0.000 0.207 36 Q C 2.406 178.254 176.000 -0.254 0.000 0.984 36 Q CA 1.385 57.127 55.803 -0.101 0.000 0.869 36 Q CB -0.367 28.355 28.738 -0.027 0.000 0.906 36 Q HN 0.601 nan 8.270 nan 0.000 0.426 37 A N 1.430 124.158 122.820 -0.154 0.000 1.855 37 A HA -0.235 4.085 4.320 0.000 0.000 0.215 37 A C 1.998 179.157 177.584 -0.709 0.000 1.191 37 A CA 1.680 53.450 52.037 -0.445 0.000 0.613 37 A CB -0.471 18.439 19.000 -0.151 0.000 0.829 37 A HN 0.241 nan 8.150 nan 0.000 0.442 38 K N -0.767 119.498 120.400 -0.225 0.000 2.057 38 K HA -0.262 4.058 4.320 0.000 0.000 0.207 38 K C 2.271 178.813 176.600 -0.096 0.000 1.049 38 K CA 1.867 58.135 56.287 -0.032 0.000 0.931 38 K CB -0.153 32.378 32.500 0.053 0.000 0.714 38 K HN 0.439 nan 8.250 nan 0.000 0.440 39 Q N 0.742 120.454 119.800 -0.146 0.000 2.124 39 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 39 Q C 1.880 177.770 176.000 -0.183 0.000 0.977 39 Q CA 1.305 57.030 55.803 -0.129 0.000 0.850 39 Q CB -0.308 28.355 28.738 -0.124 0.000 0.901 39 Q HN 0.360 nan 8.270 nan 0.000 0.429 40 L N -0.389 120.633 121.223 -0.336 0.000 2.056 40 L HA 0.005 4.345 4.340 0.000 0.000 0.207 40 L C 1.904 178.625 176.870 -0.248 0.000 1.078 40 L CA 1.679 56.299 54.840 -0.367 0.000 0.749 40 L CB -0.834 40.891 42.059 -0.557 0.000 0.901 40 L HN 0.379 nan 8.230 nan 0.000 0.433 41 F N -0.288 119.568 119.950 -0.156 0.000 2.102 41 F HA -0.241 4.286 4.527 0.000 0.000 0.298 41 F C 2.608 178.335 175.800 -0.122 0.000 1.105 41 F CA 1.025 58.929 58.000 -0.160 0.000 1.239 41 F CB -0.384 38.533 39.000 -0.137 0.000 0.991 41 F HN -0.001 nan 8.300 nan 0.000 0.474 42 R N 0.675 121.236 120.500 0.101 0.000 2.117 42 R HA -0.188 4.152 4.340 0.000 0.000 0.243 42 R C 2.169 178.472 176.300 0.004 0.000 1.143 42 R CA 1.769 57.891 56.100 0.035 0.000 0.968 42 R CB -0.646 29.663 30.300 0.014 0.000 0.863 42 R HN 0.249 nan 8.270 nan 0.000 0.444 43 K N 0.927 121.316 120.400 -0.018 0.000 2.476 43 K HA 0.179 4.499 4.320 0.000 0.000 0.196 43 K C 0.478 177.065 176.600 -0.020 0.000 1.025 43 K CA 0.441 56.713 56.287 -0.026 0.000 1.138 43 K CB -0.268 32.206 32.500 -0.044 0.000 0.860 43 K HN 0.086 nan 8.250 nan 0.000 0.515 44 L N 1.543 122.757 121.223 -0.016 0.000 2.322 44 L HA 0.467 4.807 4.340 0.000 0.000 0.279 44 L C -0.033 176.832 176.870 -0.008 0.000 1.036 44 L CA -0.914 53.916 54.840 -0.017 0.000 0.807 44 L CB 1.721 43.753 42.059 -0.045 0.000 1.226 44 L HN 0.689 nan 8.230 nan 0.000 0.433 45 N N -0.310 118.392 118.700 0.004 0.000 3.439 45 N HA 0.112 4.852 4.740 0.000 0.000 0.313 45 N C 0.080 175.600 175.510 0.016 0.000 1.598 45 N CA -0.764 52.289 53.050 0.005 0.000 0.830 45 N CB 0.191 38.680 38.487 0.005 0.000 1.849 45 N HN 0.454 nan 8.380 nan 0.000 0.598 46 E N -1.475 118.734 120.200 0.015 0.000 2.418 46 E HA -0.136 4.215 4.350 0.000 0.000 0.197 46 E C 1.165 177.781 176.600 0.027 0.000 1.026 46 E CA 1.720 58.132 56.400 0.020 0.000 0.862 46 E CB -0.741 28.967 29.700 0.014 0.000 0.799 46 E HN 0.735 nan 8.360 nan 0.000 0.518 47 Q N 0.842 120.658 119.800 0.026 0.000 2.398 47 Q HA 0.156 4.496 4.340 0.000 0.000 0.204 47 Q C 1.477 177.503 176.000 0.043 0.000 0.932 47 Q CA 0.685 56.505 55.803 0.028 0.000 0.916 47 Q CB -0.258 28.493 28.738 0.021 0.000 1.024 47 Q HN 0.330 nan 8.270 nan 0.000 0.504 48 S N 1.942 117.676 115.700 0.057 0.000 2.585 48 S HA 0.442 4.912 4.470 0.000 0.000 0.273 48 S C -2.190 172.481 174.600 0.118 0.000 1.339 48 S CA -0.949 57.308 58.200 0.094 0.000 1.028 48 S CB 0.977 64.244 63.200 0.112 0.000 0.906 48 S HN 0.443 nan 8.310 nan 0.000 0.528 49 P HA 0.169 nan 4.420 nan 0.000 0.270 49 P C 0.545 177.945 177.300 0.166 0.000 1.223 49 P CA -0.088 63.074 63.100 0.105 0.000 0.785 49 P CB 0.337 32.070 31.700 0.055 0.000 0.923 50 T N -0.243 114.375 114.554 0.106 0.000 3.035 50 T HA 0.029 4.379 4.350 0.000 0.000 0.259 50 T C 0.742 175.520 174.700 0.130 0.000 1.078 50 T CA 0.710 62.890 62.100 0.133 0.000 1.132 50 T CB -0.065 68.845 68.868 0.070 0.000 0.900 50 T HN 0.342 nan 8.240 nan 0.000 0.480 51 R N 0.051 120.563 120.500 0.019 0.000 2.628 51 R HA 0.642 4.982 4.340 0.000 0.000 0.288 51 R C -1.952 174.256 176.300 -0.153 0.000 0.980 51 R CA -0.603 55.482 56.100 -0.024 0.000 0.891 51 R CB 1.689 31.913 30.300 -0.127 0.000 1.188 51 R HN 0.185 nan 8.270 nan 0.000 0.450 52 C N 2.064 121.240 119.300 -0.205 0.000 3.241 52 C HA 0.605 5.066 4.460 0.000 0.000 0.348 52 C C -1.338 173.628 174.990 -0.039 0.000 1.180 52 C CA -0.132 58.724 59.018 -0.269 0.000 1.273 52 C CB 2.024 29.376 27.740 -0.648 0.000 1.620 52 C HN 0.925 nan 8.230 nan 0.000 0.510 53 T N 5.332 119.929 114.554 0.071 0.000 2.807 53 T HA 0.673 5.023 4.350 0.000 0.000 0.279 53 T C -0.977 173.718 174.700 -0.008 0.000 0.993 53 T CA -0.326 61.825 62.100 0.085 0.000 0.970 53 T CB 1.028 70.040 68.868 0.241 0.000 0.950 53 T HN 0.582 nan 8.240 nan 0.000 0.441 54 L N 3.038 124.231 121.223 -0.050 0.000 2.406 54 L HA 0.435 4.775 4.340 0.000 0.000 0.270 54 L C 0.166 177.051 176.870 0.025 0.000 0.982 54 L CA -0.844 53.998 54.840 0.003 0.000 0.843 54 L CB 1.852 43.918 42.059 0.012 0.000 1.225 54 L HN 0.565 nan 8.230 nan 0.000 0.412 55 E N 2.353 122.567 120.200 0.022 0.000 2.373 55 E HA 0.432 4.782 4.350 0.000 0.000 0.267 55 E C 0.105 176.749 176.600 0.074 0.000 1.032 55 E CA -0.089 56.334 56.400 0.037 0.000 0.889 55 E CB 1.348 31.066 29.700 0.031 0.000 0.984 55 E HN 0.664 nan 8.360 nan 0.000 0.425 56 A N 2.978 125.855 122.820 0.095 0.000 3.292 56 A HA 0.526 4.846 4.320 0.000 0.000 0.231 56 A C 0.528 178.163 177.584 0.086 0.000 0.952 56 A CA 0.083 52.195 52.037 0.124 0.000 1.044 56 A CB -0.184 18.987 19.000 0.286 0.000 1.236 56 A HN 0.833 nan 8.150 nan 0.000 0.525 57 G N 0.862 109.696 108.800 0.056 0.000 2.543 57 G HA2 0.153 4.114 3.960 0.000 0.000 0.286 57 G HA3 0.153 4.114 3.960 0.000 0.000 0.286 57 G C 1.035 175.955 174.900 0.033 0.000 1.153 57 G CA 0.425 45.552 45.100 0.045 0.000 0.968 57 G HN 2.112 nan 8.290 nan 0.000 0.544 61 F N 3.309 123.058 119.950 -0.336 0.000 2.394 61 F HA 0.567 5.094 4.527 0.000 0.000 0.340 61 F C 1.124 176.656 175.800 -0.447 0.000 1.105 61 F CA -0.354 57.483 58.000 -0.271 0.000 1.124 61 F CB 0.962 39.893 39.000 -0.115 0.000 1.145 61 F HN 0.471 nan 8.300 nan 0.000 0.505 62 H N 2.723 121.847 119.070 0.091 0.000 2.806 62 H HA 0.426 4.982 4.556 0.000 0.000 0.367 62 H C -1.342 174.010 175.328 0.041 0.000 1.136 62 H CA -0.723 55.269 56.048 -0.093 0.000 1.178 62 H CB 2.377 31.869 29.762 -0.450 0.000 1.718 62 H HN 0.685 nan 8.280 nan 0.000 0.540 63 Y N 0.884 121.278 120.300 0.155 0.000 2.656 63 Y HA 0.638 5.189 4.550 0.000 0.000 0.334 63 Y C -1.662 174.402 175.900 0.273 0.000 1.179 63 Y CA -1.408 56.803 58.100 0.185 0.000 1.050 63 Y CB 1.150 39.721 38.460 0.184 0.000 1.308 63 Y HN 0.591 nan 8.280 nan 0.000 0.456 64 I N 0.343 121.286 120.570 0.621 0.000 2.894 64 I HA 0.763 4.933 4.170 0.000 0.000 0.302 64 I C -1.730 174.653 176.117 0.444 0.000 1.188 64 I CA -1.348 60.230 61.300 0.463 0.000 1.014 64 I CB 2.781 40.948 38.000 0.278 0.000 1.242 64 I HN 0.669 nan 8.210 nan 0.000 0.430 65 I N 3.624 124.372 120.570 0.298 0.000 2.418 65 I HA 0.523 4.693 4.170 0.000 0.000 0.287 65 I C -0.813 175.339 176.117 0.060 0.000 1.008 65 I CA -0.371 61.033 61.300 0.174 0.000 1.104 65 I CB 1.804 39.894 38.000 0.150 0.000 1.264 65 I HN 0.571 nan 8.210 nan 0.000 0.438 66 E N 5.011 125.220 120.200 0.014 0.000 2.321 66 E HA 0.278 4.628 4.350 0.000 0.000 0.278 66 E C -0.843 175.769 176.600 0.020 0.000 0.902 66 E CA -0.737 55.608 56.400 -0.091 0.000 0.758 66 E CB 2.007 31.347 29.700 -0.601 0.000 1.213 66 E HN 0.432 nan 8.360 nan 0.000 0.426 67 Q N 0.544 120.375 119.800 0.051 0.000 2.437 67 Q HA -0.247 4.093 4.340 0.000 0.000 0.274 67 Q C 0.747 176.767 176.000 0.033 0.000 1.165 67 Q CA 1.462 57.307 55.803 0.070 0.000 0.925 67 Q CB -1.821 26.997 28.738 0.133 0.000 1.327 67 Q HN 1.095 nan 8.270 nan 0.000 0.505 68 G N -3.016 105.787 108.800 0.005 0.000 2.148 68 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 68 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 68 G C 0.074 174.919 174.900 -0.093 0.000 0.981 68 G CA 0.003 45.084 45.100 -0.033 0.000 0.670 68 G HN 0.537 nan 8.290 nan 0.000 0.528 69 V N -0.086 119.766 119.914 -0.104 0.000 2.555 69 V HA 0.631 4.751 4.120 0.000 0.000 0.302 69 V C 0.451 176.346 176.094 -0.331 0.000 1.038 69 V CA -0.546 61.576 62.300 -0.296 0.000 0.887 69 V CB 1.919 33.502 31.823 -0.400 0.000 0.991 69 V HN 0.556 nan 8.190 nan 0.000 0.434 70 C N 6.184 125.200 119.300 -0.473 0.000 2.251 70 C HA 0.622 5.082 4.460 0.000 0.000 0.323 70 C C -0.591 174.182 174.990 -0.361 0.000 1.241 70 C CA -0.714 58.136 59.018 -0.281 0.000 1.601 70 C CB -0.961 26.651 27.740 -0.214 0.000 2.251 70 C HN 0.752 nan 8.230 nan 0.000 0.488 71 Y N 5.957 126.233 120.300 -0.041 0.000 2.425 71 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 71 Y C 0.122 176.101 175.900 0.132 0.000 0.976 71 Y CA -0.458 57.628 58.100 -0.023 0.000 1.190 71 Y CB 0.557 38.986 38.460 -0.051 0.000 1.136 71 Y HN 0.616 nan 8.280 nan 0.000 0.517 72 L N 4.749 126.125 121.223 0.256 0.000 2.346 72 L HA 0.871 5.211 4.340 0.000 0.000 0.276 72 L C -1.325 175.678 176.870 0.222 0.000 1.006 72 L CA -0.825 54.196 54.840 0.301 0.000 0.817 72 L CB 1.825 44.083 42.059 0.331 0.000 1.272 72 L HN 0.438 nan 8.230 nan 0.000 0.421 73 V N 5.928 125.948 119.914 0.177 0.000 2.841 73 V HA 0.653 4.773 4.120 0.000 0.000 0.310 73 V C -1.681 174.367 176.094 -0.077 0.000 1.090 73 V CA -0.624 61.714 62.300 0.062 0.000 0.930 73 V CB 2.113 33.974 31.823 0.063 0.000 1.014 73 V HN 0.809 nan 8.190 nan 0.000 0.425 74 L N 7.696 128.771 121.223 -0.247 0.000 2.341 74 L HA 0.999 5.339 4.340 0.000 0.000 0.278 74 L C -0.591 176.015 176.870 -0.440 0.000 1.005 74 L CA -0.026 54.506 54.840 -0.514 0.000 0.818 74 L CB 1.214 42.798 42.059 -0.792 0.000 1.259 74 L HN 1.066 nan 8.230 nan 0.000 0.418 75 C N 0.953 120.016 119.300 -0.395 0.000 3.239 75 C HA 0.526 4.986 4.460 0.000 0.000 0.329 75 C C -0.301 174.584 174.990 -0.175 0.000 1.252 75 C CA -1.306 57.523 59.018 -0.315 0.000 1.323 75 C CB 0.928 28.397 27.740 -0.451 0.000 1.663 75 C HN 0.928 nan 8.230 nan 0.000 0.487 76 E N 0.791 120.924 120.200 -0.111 0.000 2.696 76 E HA 0.147 4.497 4.350 0.000 0.000 0.270 76 E C 1.361 177.986 176.600 0.042 0.000 0.958 76 E CA 0.653 57.035 56.400 -0.030 0.000 0.964 76 E CB 0.492 30.200 29.700 0.014 0.000 0.948 76 E HN 0.884 nan 8.360 nan 0.000 0.472 77 A N 3.436 126.274 122.820 0.030 0.000 1.948 77 A HA -0.260 4.060 4.320 0.000 0.000 0.220 77 A C 2.187 179.833 177.584 0.104 0.000 1.177 77 A CA 2.064 54.139 52.037 0.063 0.000 0.636 77 A CB -0.620 18.403 19.000 0.039 0.000 0.815 77 A HN 0.716 nan 8.150 nan 0.000 0.449 78 A N -1.475 121.397 122.820 0.087 0.000 2.121 78 A HA 0.171 4.492 4.320 0.000 0.000 0.218 78 A C 0.883 178.518 177.584 0.086 0.000 1.154 78 A CA 0.148 52.228 52.037 0.073 0.000 0.679 78 A CB -0.596 18.431 19.000 0.046 0.000 0.795 78 A HN 0.524 nan 8.150 nan 0.000 0.458 79 F N 0.990 120.942 119.950 0.004 0.000 2.628 79 F HA 0.269 4.796 4.527 0.000 0.000 0.362 79 F C -2.191 173.604 175.800 -0.009 0.000 1.148 79 F CA -1.842 56.149 58.000 -0.015 0.000 1.352 79 F CB 0.415 39.388 39.000 -0.044 0.000 1.081 79 F HN -0.037 nan 8.300 nan 0.000 0.605 80 P HA 0.053 nan 4.420 nan 0.000 0.268 80 P C 0.255 177.410 177.300 -0.240 0.000 1.282 80 P CA 0.036 62.849 63.100 -0.479 0.000 0.880 80 P CB 0.748 32.112 31.700 -0.561 0.000 0.971 81 K N 3.933 124.332 120.400 -0.002 0.000 2.107 81 K HA -0.330 3.990 4.320 0.000 0.000 0.211 81 K C 2.132 178.850 176.600 0.197 0.000 1.049 81 K CA 2.452 58.797 56.287 0.097 0.000 0.927 81 K CB -0.233 32.426 32.500 0.266 0.000 0.714 81 K HN 0.248 nan 8.250 nan 0.000 0.452 82 K N 0.916 121.392 120.400 0.125 0.000 2.074 82 K HA -0.164 4.157 4.320 0.000 0.000 0.209 82 K C 2.118 178.835 176.600 0.195 0.000 1.048 82 K CA 1.994 58.370 56.287 0.147 0.000 0.926 82 K CB -0.862 31.667 32.500 0.048 0.000 0.713 82 K HN 0.294 nan 8.250 nan 0.000 0.444 83 L N -0.750 120.550 121.223 0.127 0.000 2.127 83 L HA 0.073 4.413 4.340 0.000 0.000 0.203 83 L C 3.163 180.218 176.870 0.308 0.000 1.080 83 L CA 0.778 55.771 54.840 0.256 0.000 0.768 83 L CB -0.371 41.818 42.059 0.217 0.000 0.924 83 L HN 0.450 nan 8.230 nan 0.000 0.444 84 A N 0.489 123.519 122.820 0.350 0.000 1.915 84 A HA -0.286 4.034 4.320 0.000 0.000 0.220 84 A C 2.022 179.515 177.584 -0.151 0.000 1.198 84 A CA 2.032 54.046 52.037 -0.039 0.000 0.647 84 A CB -1.058 17.615 19.000 -0.544 0.000 0.825 84 A HN 0.367 nan 8.150 nan 0.000 0.456 85 F N -0.148 119.831 119.950 0.047 0.000 2.234 85 F HA -0.026 4.501 4.527 0.000 0.000 0.299 85 F C 2.725 178.557 175.800 0.054 0.000 1.087 85 F CA 0.806 58.836 58.000 0.049 0.000 1.340 85 F CB -0.323 38.700 39.000 0.038 0.000 1.031 85 F HN 0.275 nan 8.300 nan 0.000 0.500 86 A N -0.471 122.499 122.820 0.250 0.000 1.902 86 A HA -0.255 4.065 4.320 0.000 0.000 0.217 86 A C 2.029 179.668 177.584 0.091 0.000 1.181 86 A CA 1.596 53.773 52.037 0.235 0.000 0.623 86 A CB -1.364 17.869 19.000 0.389 0.000 0.818 86 A HN 0.504 nan 8.150 nan 0.000 0.443 87 Y N 0.742 120.823 120.300 -0.365 0.000 2.145 87 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 87 Y C 1.889 177.652 175.900 -0.229 0.000 1.145 87 Y CA 1.892 59.580 58.100 -0.687 0.000 1.148 87 Y CB -0.417 37.504 38.460 -0.898 0.000 0.981 87 Y HN 0.197 nan 8.280 nan 0.000 0.507 88 L N 0.083 121.180 121.223 -0.211 0.000 2.131 88 L HA -0.174 4.167 4.340 0.000 0.000 0.210 88 L C 2.442 179.214 176.870 -0.163 0.000 1.092 88 L CA 1.273 55.986 54.840 -0.212 0.000 0.759 88 L CB -0.588 41.460 42.059 -0.018 0.000 0.903 88 L HN 0.238 nan 8.230 nan 0.000 0.435 89 E N 0.256 120.435 120.200 -0.035 0.000 2.072 89 E HA -0.192 4.158 4.350 0.000 0.000 0.191 89 E C 1.759 178.368 176.600 0.015 0.000 0.985 89 E CA 1.115 57.529 56.400 0.023 0.000 0.801 89 E CB -0.219 29.537 29.700 0.094 0.000 0.750 89 E HN 0.531 nan 8.360 nan 0.000 0.452 90 D N 0.806 121.224 120.400 0.031 0.000 2.117 90 D HA -0.109 4.531 4.640 0.000 0.000 0.197 90 D C 2.269 178.702 176.300 0.222 0.000 0.987 90 D CA 0.641 54.716 54.000 0.125 0.000 0.829 90 D CB -0.106 40.789 40.800 0.158 0.000 0.961 90 D HN 0.165 nan 8.370 nan 0.000 0.460 91 L N 0.451 121.750 121.223 0.126 0.000 2.046 91 L HA -0.196 4.144 4.340 0.000 0.000 0.208 91 L C 2.620 179.678 176.870 0.313 0.000 1.077 91 L CA 1.178 56.255 54.840 0.395 0.000 0.747 91 L CB -0.796 41.370 42.059 0.178 0.000 0.896 91 L HN 0.251 nan 8.230 nan 0.000 0.432 92 H N 0.422 119.311 119.070 -0.301 0.000 2.253 92 H HA -0.221 4.335 4.556 0.000 0.000 0.296 92 H C 2.522 177.810 175.328 -0.067 0.000 1.074 92 H CA 2.119 57.833 56.048 -0.556 0.000 1.263 92 H CB 0.147 29.455 29.762 -0.756 0.000 1.363 92 H HN 0.377 nan 8.280 nan 0.000 0.489 93 S N 0.081 115.542 115.700 -0.398 0.000 2.365 93 S HA -0.248 4.222 4.470 0.000 0.000 0.225 93 S C 2.124 176.633 174.600 -0.152 0.000 1.039 93 S CA 1.792 59.764 58.200 -0.379 0.000 1.033 93 S CB -0.460 62.621 63.200 -0.198 0.000 0.887 93 S HN 0.564 nan 8.310 nan 0.000 0.447 94 E N 0.828 121.021 120.200 -0.013 0.000 2.047 94 E HA -0.060 4.291 4.350 0.000 0.000 0.191 94 E C 1.677 178.314 176.600 0.061 0.000 0.987 94 E CA 1.229 57.584 56.400 -0.075 0.000 0.799 94 E CB -0.769 28.689 29.700 -0.404 0.000 0.752 94 E HN 0.575 nan 8.360 nan 0.000 0.449 95 F N 1.157 121.161 119.950 0.091 0.000 2.051 95 F HA -0.138 4.389 4.527 0.000 0.000 0.296 95 F C 2.068 177.797 175.800 -0.118 0.000 1.122 95 F CA 2.261 60.173 58.000 -0.147 0.000 1.201 95 F CB -0.679 38.113 39.000 -0.346 0.000 0.978 95 F HN 0.132 nan 8.300 nan 0.000 0.472 96 D N 0.181 120.642 120.400 0.103 0.000 2.133 96 D HA -0.219 4.421 4.640 0.000 0.000 0.195 96 D C 2.269 178.477 176.300 -0.154 0.000 0.997 96 D CA 2.058 56.060 54.000 0.003 0.000 0.840 96 D CB -0.336 40.517 40.800 0.089 0.000 0.947 96 D HN 0.474 nan 8.370 nan 0.000 0.452 97 E N 0.182 120.281 120.200 -0.169 0.000 2.085 97 E HA -0.214 4.136 4.350 0.000 0.000 0.194 97 E C 2.111 178.553 176.600 -0.264 0.000 0.994 97 E CA 1.493 57.785 56.400 -0.180 0.000 0.801 97 E CB -0.849 28.756 29.700 -0.158 0.000 0.743 97 E HN 0.343 nan 8.360 nan 0.000 0.453 98 Q N -1.087 118.471 119.800 -0.404 0.000 2.187 98 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 98 Q C 1.200 176.607 176.000 -0.989 0.000 0.957 98 Q CA 1.385 56.770 55.803 -0.696 0.000 0.857 98 Q CB 0.414 28.653 28.738 -0.831 0.000 0.929 98 Q HN 0.850 nan 8.270 nan 0.000 0.453 99 H N -2.967 115.793 119.070 -0.518 0.000 3.680 99 H HA 0.205 4.761 4.556 0.000 0.000 0.260 99 H C 1.644 176.714 175.328 -0.429 0.000 1.183 99 H CA 0.546 56.269 56.048 -0.543 0.000 1.159 99 H CB 0.143 29.212 29.762 -1.155 0.000 1.567 99 H HN 0.223 nan 8.280 nan 0.000 0.648 100 G N 1.818 110.461 108.800 -0.261 0.000 2.550 100 G HA2 -0.413 3.547 3.960 0.000 0.000 0.222 100 G HA3 -0.413 3.547 3.960 0.000 0.000 0.222 100 G C 1.838 176.717 174.900 -0.036 0.000 1.113 100 G CA 2.082 47.124 45.100 -0.096 0.000 0.748 100 G HN 0.517 nan 8.290 nan 0.000 0.585 101 K N -0.018 120.363 120.400 -0.030 0.000 2.418 101 K HA 0.289 4.609 4.320 0.000 0.000 0.195 101 K C 2.106 178.728 176.600 0.036 0.000 1.035 101 K CA 1.488 57.776 56.287 0.003 0.000 1.003 101 K CB -0.233 32.264 32.500 -0.005 0.000 0.793 101 K HN 0.476 nan 8.250 nan 0.000 0.494 102 K N -0.473 119.973 120.400 0.077 0.000 2.348 102 K HA 0.148 4.469 4.320 0.000 0.000 0.194 102 K C 1.813 178.521 176.600 0.180 0.000 1.052 102 K CA 0.391 56.763 56.287 0.142 0.000 1.004 102 K CB 0.255 32.894 32.500 0.231 0.000 0.873 102 K HN 0.055 nan 8.250 nan 0.000 0.523 103 V N 2.870 122.869 119.914 0.141 0.000 2.278 103 V HA -0.221 3.899 4.120 0.000 0.000 0.251 103 V C -1.078 175.064 176.094 0.080 0.000 1.062 103 V CA 2.147 64.516 62.300 0.116 0.000 1.038 103 V CB -1.049 30.783 31.823 0.015 0.000 0.646 103 V HN 0.357 nan 8.190 nan 0.000 0.447 104 P HA -0.050 nan 4.420 nan 0.000 0.242 104 P C 1.010 178.325 177.300 0.025 0.000 1.197 104 P CA 1.734 64.849 63.100 0.024 0.000 0.765 104 P CB -0.148 31.561 31.700 0.015 0.000 0.936 105 T N -4.387 110.191 114.554 0.040 0.000 3.004 105 T HA 0.179 4.529 4.350 0.000 0.000 0.266 105 T C 0.814 175.525 174.700 0.019 0.000 0.986 105 T CA -0.140 61.974 62.100 0.025 0.000 0.902 105 T CB -0.741 68.139 68.868 0.020 0.000 1.118 105 T HN -0.044 nan 8.240 nan 0.000 0.522 106 V N 1.724 121.661 119.914 0.039 0.000 3.096 106 V HA 0.630 4.751 4.120 0.000 0.000 0.306 106 V C 0.981 177.070 176.094 -0.009 0.000 1.088 106 V CA 0.325 62.625 62.300 0.000 0.000 1.129 106 V CB 1.133 32.952 31.823 -0.006 0.000 1.014 106 V HN 0.485 nan 8.190 nan 0.000 0.486 107 S N 0.135 115.818 115.700 -0.028 0.000 2.679 107 S HA 0.391 4.861 4.470 0.000 0.000 0.258 107 S C 0.857 175.443 174.600 -0.024 0.000 1.068 107 S CA 0.290 58.477 58.200 -0.022 0.000 1.115 107 S CB -0.055 63.134 63.200 -0.018 0.000 1.078 107 S HN 1.581 nan 8.310 nan 0.000 0.603 108 R N 2.128 122.607 120.500 -0.035 0.000 2.346 108 R HA 0.828 5.169 4.340 0.000 0.000 0.311 108 R C -3.346 172.944 176.300 -0.016 0.000 0.983 108 R CA -2.136 53.952 56.100 -0.020 0.000 0.880 108 R CB -1.025 29.259 30.300 -0.027 0.000 1.100 108 R HN 0.294 nan 8.270 nan 0.000 0.453 109 P HA 0.095 nan 4.420 nan 0.000 0.268 109 P C -0.732 176.636 177.300 0.112 0.000 1.208 109 P CA 0.333 63.447 63.100 0.024 0.000 0.777 109 P CB 0.069 31.857 31.700 0.147 0.000 0.875 110 Y N -0.623 119.688 120.300 0.018 0.000 3.225 110 Y HA -0.228 4.323 4.550 0.001 0.000 0.211 110 Y C 1.252 177.135 175.900 -0.028 0.000 1.223 110 Y CA 0.748 58.869 58.100 0.035 0.000 1.284 110 Y CB -2.900 35.581 38.460 0.034 0.000 1.367 110 Y HN 0.244 nan 8.280 nan 0.000 0.566 111 S N -1.200 114.455 115.700 -0.075 0.000 2.607 111 S HA 0.094 4.564 4.470 0.000 0.000 0.224 111 S C 0.540 174.757 174.600 -0.639 0.000 0.969 111 S CA 0.441 58.423 58.200 -0.364 0.000 0.927 111 S CB -0.180 62.682 63.200 -0.563 0.000 0.772 111 S HN 0.475 nan 8.310 nan 0.000 0.533 112 F N 0.356 120.303 119.950 -0.006 0.000 2.841 112 F HA 0.374 4.902 4.527 0.000 0.000 0.358 112 F C 1.291 177.166 175.800 0.125 0.000 1.261 112 F CA -0.813 57.161 58.000 -0.043 0.000 1.233 112 F CB -0.487 38.437 39.000 -0.128 0.000 1.008 112 F HN 0.077 nan 8.300 nan 0.000 0.507 113 I N -2.142 118.580 120.570 0.253 0.000 2.300 113 I HA -0.254 3.916 4.170 0.000 0.000 0.252 113 I C 2.503 178.783 176.117 0.272 0.000 1.119 113 I CA 1.503 62.964 61.300 0.268 0.000 1.384 113 I CB -0.332 37.772 38.000 0.173 0.000 1.062 113 I HN 0.205 nan 8.210 nan 0.000 0.426 114 E N 1.848 122.198 120.200 0.250 0.000 2.065 114 E HA -0.329 4.021 4.350 0.000 0.000 0.201 114 E C 2.062 178.865 176.600 0.339 0.000 1.016 114 E CA 2.059 58.612 56.400 0.255 0.000 0.818 114 E CB -0.541 29.309 29.700 0.250 0.000 0.749 114 E HN 0.644 nan 8.360 nan 0.000 0.453 115 F N 1.865 121.993 119.950 0.298 0.000 2.346 115 F HA -0.206 4.321 4.527 0.000 0.000 0.301 115 F C 1.590 177.588 175.800 0.331 0.000 1.070 115 F CA 1.676 59.895 58.000 0.366 0.000 1.407 115 F CB -0.057 39.225 39.000 0.471 0.000 1.072 115 F HN 0.045 nan 8.300 nan 0.000 0.543 116 D N -0.496 120.131 120.400 0.378 0.000 2.149 116 D HA -0.207 4.433 4.640 0.000 0.000 0.198 116 D C 2.530 178.917 176.300 0.145 0.000 0.990 116 D CA 1.998 56.154 54.000 0.260 0.000 0.839 116 D CB -0.708 40.222 40.800 0.217 0.000 0.948 116 D HN 0.432 nan 8.370 nan 0.000 0.460 117 T N -1.466 113.165 114.554 0.127 0.000 2.708 117 T HA -0.226 4.124 4.350 0.000 0.000 0.266 117 T C 1.978 176.701 174.700 0.038 0.000 1.037 117 T CA 0.837 62.986 62.100 0.082 0.000 1.146 117 T CB -0.809 68.117 68.868 0.096 0.000 0.865 117 T HN 0.107 nan 8.240 nan 0.000 0.435 118 F N 2.063 121.891 119.950 -0.203 0.000 2.102 118 F HA 0.110 4.637 4.527 0.000 0.000 0.298 118 F C 2.091 177.752 175.800 -0.231 0.000 1.105 118 F CA 0.532 58.338 58.000 -0.323 0.000 1.239 118 F CB -0.525 38.024 39.000 -0.752 0.000 0.991 118 F HN 0.113 nan 8.300 nan 0.000 0.474 119 I N 0.289 120.740 120.570 -0.199 0.000 2.087 119 I HA -0.439 3.731 4.170 0.000 0.000 0.240 119 I C 2.469 178.573 176.117 -0.022 0.000 1.054 119 I CA 2.052 63.325 61.300 -0.045 0.000 1.311 119 I CB -0.845 37.260 38.000 0.176 0.000 1.024 119 I HN 0.250 nan 8.210 nan 0.000 0.402 120 Q N 0.606 120.409 119.800 0.005 0.000 2.152 120 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 120 Q C 2.584 178.565 176.000 -0.032 0.000 0.985 120 Q CA 2.554 58.363 55.803 0.011 0.000 0.863 120 Q CB -0.390 28.362 28.738 0.023 0.000 0.904 120 Q HN 0.618 nan 8.270 nan 0.000 0.422 121 K N 0.507 120.845 120.400 -0.103 0.000 2.002 121 K HA -0.138 4.182 4.320 0.000 0.000 0.209 121 K C 2.087 178.606 176.600 -0.134 0.000 1.048 121 K CA 1.922 58.136 56.287 -0.122 0.000 0.930 121 K CB -1.636 30.768 32.500 -0.160 0.000 0.714 121 K HN 0.263 nan 8.250 nan 0.000 0.438 122 T N 0.488 114.869 114.554 -0.289 0.000 2.759 122 T HA -0.149 4.202 4.350 0.000 0.000 0.269 122 T C 2.015 176.841 174.700 0.209 0.000 1.042 122 T CA 1.581 63.602 62.100 -0.132 0.000 1.140 122 T CB -0.172 68.484 68.868 -0.353 0.000 0.864 122 T HN 0.581 nan 8.240 nan 0.000 0.455 123 K N 0.959 121.460 120.400 0.168 0.000 2.209 123 K HA -0.103 4.218 4.320 0.000 0.000 0.204 123 K C 2.128 178.774 176.600 0.075 0.000 1.048 123 K CA 1.105 57.449 56.287 0.095 0.000 0.940 123 K CB 0.023 32.532 32.500 0.014 0.000 0.729 123 K HN 0.284 nan 8.250 nan 0.000 0.451 124 K N 0.373 120.812 120.400 0.064 0.000 2.062 124 K HA -0.019 4.301 4.320 0.000 0.000 0.205 124 K C 1.656 178.279 176.600 0.038 0.000 1.051 124 K CA 0.802 57.110 56.287 0.035 0.000 0.941 124 K CB -0.016 32.488 32.500 0.007 0.000 0.719 124 K HN 0.157 nan 8.250 nan 0.000 0.440 125 L N 0.672 121.925 121.223 0.049 0.000 2.784 125 L HA -0.126 4.214 4.340 0.000 0.000 0.247 125 L C 0.890 177.557 176.870 -0.338 0.000 1.162 125 L CA 0.824 55.602 54.840 -0.102 0.000 0.881 125 L CB -0.510 41.482 42.059 -0.113 0.000 1.032 125 L HN 0.217 nan 8.230 nan 0.000 0.446 126 Y N -1.104 119.201 120.300 0.009 0.000 3.116 126 Y HA 0.240 4.791 4.550 0.000 0.000 0.220 126 Y C 1.238 177.168 175.900 0.049 0.000 0.965 126 Y CA -0.881 57.241 58.100 0.037 0.000 1.476 126 Y CB 0.240 38.711 38.460 0.018 0.000 1.493 126 Y HN -0.067 nan 8.280 nan 0.000 0.423 127 I N 0.000 120.665 120.570 0.159 0.000 2.984 127 I HA 0.000 4.170 4.170 0.000 0.000 0.288 127 I CA 0.000 61.362 61.300 0.103 0.000 1.566 127 I CB 0.000 38.005 38.000 0.009 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494