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 1axm_1_A DATA FIRST_RESID 9 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAXD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.610 176.600 0.017 0.000 0.988 9 K CA 0.000 56.305 56.287 0.030 0.000 0.838 9 K CB 0.000 32.523 32.500 0.039 0.000 1.064 10 K N 2.784 123.191 120.400 0.012 0.000 2.523 10 K HA 0.900 5.221 4.320 0.002 0.000 0.257 10 K C -2.968 173.629 176.600 -0.004 0.000 0.932 10 K CA -1.133 55.154 56.287 0.000 0.000 0.812 10 K CB 1.339 33.838 32.500 -0.001 0.000 1.326 10 K HN 0.672 nan 8.250 nan 0.000 0.433 11 P HA 0.024 nan 4.420 nan 0.000 0.263 11 P C -0.815 176.472 177.300 -0.021 0.000 1.168 11 P CA 0.423 63.508 63.100 -0.024 0.000 0.759 11 P CB 0.514 32.191 31.700 -0.038 0.000 0.782 12 K N 1.837 122.227 120.400 -0.016 0.000 2.296 12 K HA 0.701 5.022 4.320 0.002 0.000 0.243 12 K C -0.415 176.172 176.600 -0.020 0.000 1.082 12 K CA -1.045 55.237 56.287 -0.007 0.000 0.929 12 K CB 0.946 33.462 32.500 0.028 0.000 1.353 12 K HN 0.335 nan 8.250 nan 0.000 0.536 13 L N 1.462 122.688 121.223 0.004 0.000 2.431 13 L HA 0.443 4.784 4.340 0.002 0.000 0.266 13 L C -1.129 175.843 176.870 0.170 0.000 0.978 13 L CA -0.588 54.259 54.840 0.012 0.000 0.822 13 L CB 1.722 43.681 42.059 -0.167 0.000 1.310 13 L HN 0.310 nan 8.230 nan 0.000 0.409 14 L N 3.383 124.753 121.223 0.245 0.000 2.287 14 L HA 0.348 4.689 4.340 0.002 0.000 0.280 14 L C -1.000 176.237 176.870 0.611 0.000 1.055 14 L CA -0.467 54.597 54.840 0.374 0.000 0.863 14 L CB 0.456 42.611 42.059 0.160 0.000 1.245 14 L HN 0.486 nan 8.230 nan 0.000 0.432 15 Y N 3.595 124.195 120.300 0.500 0.000 2.350 15 Y HA 0.261 4.812 4.550 0.001 0.000 0.340 15 Y C -0.080 175.937 175.900 0.195 0.000 1.006 15 Y CA -0.612 57.753 58.100 0.441 0.000 1.166 15 Y CB 1.080 39.841 38.460 0.501 0.000 1.168 15 Y HN 0.530 nan 8.280 nan 0.000 0.502 16 C N 7.430 126.369 119.300 -0.601 0.000 2.303 16 C HA 0.253 4.714 4.460 0.002 0.000 0.341 16 C C 1.704 176.100 174.990 -0.991 0.000 1.244 16 C CA 0.324 58.813 59.018 -0.881 0.000 1.765 16 C CB -1.236 25.997 27.740 -0.846 0.000 2.379 16 C HN 1.133 nan 8.230 nan 0.000 0.530 17 S N 4.557 119.788 115.700 -0.781 0.000 2.368 17 S HA -0.238 4.233 4.470 0.002 0.000 0.226 17 S C 0.892 175.233 174.600 -0.430 0.000 1.044 17 S CA 1.426 59.301 58.200 -0.541 0.000 1.062 17 S CB -0.684 62.204 63.200 -0.521 0.000 0.931 17 S HN 0.890 nan 8.310 nan 0.000 0.440 18 N N 2.242 120.693 118.700 -0.415 0.000 2.423 18 N HA 0.342 5.083 4.740 0.002 0.000 0.275 18 N C 1.057 176.436 175.510 -0.218 0.000 1.283 18 N CA 1.102 53.986 53.050 -0.276 0.000 0.932 18 N CB -0.293 38.045 38.487 -0.249 0.000 1.185 18 N HN 0.664 nan 8.380 nan 0.000 0.483 19 G N 2.386 111.072 108.800 -0.190 0.000 2.299 19 G HA2 -0.212 3.749 3.960 0.002 0.000 0.237 19 G HA3 -0.212 3.749 3.960 0.002 0.000 0.237 19 G C 0.692 175.307 174.900 -0.477 0.000 1.027 19 G CA 0.218 45.200 45.100 -0.197 0.000 0.619 19 G HN 1.608 nan 8.290 nan 0.000 0.513 20 G N -0.148 108.373 108.800 -0.464 0.000 2.353 20 G HA2 -0.003 3.958 3.960 0.002 0.000 0.294 20 G HA3 -0.003 3.958 3.960 0.002 0.000 0.294 20 G C -0.094 174.466 174.900 -0.567 0.000 1.077 20 G CA 1.216 46.044 45.100 -0.453 0.000 1.098 20 G HN 1.508 nan 8.290 nan 0.000 0.511 21 H N -1.587 117.224 119.070 -0.431 0.000 2.771 21 H HA 0.766 5.322 4.556 0.001 0.000 0.367 21 H C -0.466 174.670 175.328 -0.319 0.000 1.172 21 H CA -0.896 54.940 56.048 -0.353 0.000 1.186 21 H CB 1.112 30.773 29.762 -0.169 0.000 1.790 21 H HN 0.127 nan 8.280 nan 0.000 0.556 22 F N 1.072 121.188 119.950 0.275 0.000 2.436 22 F HA 0.214 4.742 4.527 0.002 0.000 0.340 22 F C -0.177 175.734 175.800 0.185 0.000 1.113 22 F CA -1.069 57.074 58.000 0.238 0.000 1.022 22 F CB 0.884 40.007 39.000 0.205 0.000 1.128 22 F HN 0.240 nan 8.300 nan 0.000 0.466 23 L N 4.305 125.760 121.223 0.387 0.000 2.525 23 L HA 0.240 4.581 4.340 0.002 0.000 0.278 23 L C -0.050 176.920 176.870 0.166 0.000 1.218 23 L CA 0.405 55.384 54.840 0.231 0.000 0.878 23 L CB -0.021 42.121 42.059 0.139 0.000 1.127 23 L HN 0.784 nan 8.230 nan 0.000 0.492 24 R N 4.751 125.317 120.500 0.110 0.000 2.651 24 R HA 0.616 4.957 4.340 0.002 0.000 0.278 24 R C -1.561 174.776 176.300 0.061 0.000 1.010 24 R CA -0.628 55.531 56.100 0.098 0.000 0.896 24 R CB 1.129 31.488 30.300 0.099 0.000 1.211 24 R HN 0.711 nan 8.270 nan 0.000 0.456 25 I N 6.361 126.980 120.570 0.080 0.000 2.502 25 I HA 0.228 4.399 4.170 0.002 0.000 0.276 25 I C -0.098 176.071 176.117 0.087 0.000 1.057 25 I CA -0.642 60.701 61.300 0.071 0.000 1.163 25 I CB 1.194 39.234 38.000 0.067 0.000 1.288 25 I HN 0.441 nan 8.210 nan 0.000 0.479 26 L N 7.335 128.555 121.223 -0.004 0.000 2.506 26 L HA 0.068 4.409 4.340 0.002 0.000 0.281 26 L C -0.634 176.241 176.870 0.008 0.000 1.228 26 L CA -1.003 53.769 54.840 -0.113 0.000 0.850 26 L CB 0.240 42.236 42.059 -0.104 0.000 1.110 26 L HN 0.354 nan 8.230 nan 0.000 0.496 27 P HA -0.206 nan 4.420 nan 0.000 0.218 27 P C 0.344 177.685 177.300 0.068 0.000 1.146 27 P CA 1.437 64.603 63.100 0.110 0.000 0.820 27 P CB -0.127 31.653 31.700 0.133 0.000 0.778 28 D N -1.757 118.665 120.400 0.036 0.000 2.352 28 D HA 0.285 4.926 4.640 0.002 0.000 0.236 28 D C 1.323 177.655 176.300 0.054 0.000 1.148 28 D CA 0.144 54.166 54.000 0.037 0.000 0.844 28 D CB -0.939 39.871 40.800 0.016 0.000 0.933 28 D HN 0.200 nan 8.370 nan 0.000 0.507 29 G N -0.303 108.545 108.800 0.081 0.000 2.168 29 G HA2 -0.304 3.657 3.960 0.002 0.000 0.263 29 G HA3 -0.304 3.657 3.960 0.002 0.000 0.263 29 G C 0.367 175.342 174.900 0.124 0.000 0.977 29 G CA 0.468 45.644 45.100 0.125 0.000 0.659 29 G HN 0.433 nan 8.290 nan 0.000 0.533 30 T N 0.996 115.593 114.554 0.071 0.000 2.749 30 T HA 0.509 4.860 4.350 0.002 0.000 0.295 30 T C 0.431 175.156 174.700 0.041 0.000 0.936 30 T CA -0.232 61.900 62.100 0.053 0.000 1.060 30 T CB 2.069 70.948 68.868 0.018 0.000 0.904 30 T HN 0.356 nan 8.240 nan 0.000 0.500 31 V N 5.719 125.662 119.914 0.048 0.000 2.439 31 V HA 0.562 4.683 4.120 0.002 0.000 0.282 31 V C 0.036 176.137 176.094 0.011 0.000 1.039 31 V CA -0.552 61.766 62.300 0.029 0.000 0.913 31 V CB 1.404 33.243 31.823 0.027 0.000 0.983 31 V HN 1.061 nan 8.190 nan 0.000 0.460 32 D N 2.962 123.366 120.400 0.007 0.000 3.650 32 D HA 0.560 5.201 4.640 0.002 0.000 0.341 32 D C -0.249 176.050 176.300 -0.003 0.000 1.479 32 D CA -0.079 53.911 54.000 -0.017 0.000 0.963 32 D CB 1.416 42.192 40.800 -0.040 0.000 1.449 32 D HN 0.737 nan 8.370 nan 0.000 0.601 33 G N -1.750 107.013 108.800 -0.062 0.000 2.660 33 G HA2 0.572 4.533 3.960 0.002 0.000 0.294 33 G HA3 0.572 4.533 3.960 0.002 0.000 0.294 33 G C -1.485 173.403 174.900 -0.020 0.000 1.369 33 G CA -0.370 44.715 45.100 -0.025 0.000 0.912 33 G HN 0.586 nan 8.290 nan 0.000 0.479 34 T N -1.192 113.454 114.554 0.153 0.000 2.889 34 T HA 0.456 4.807 4.350 0.002 0.000 0.315 34 T C 0.393 175.239 174.700 0.244 0.000 1.291 34 T CA -0.591 61.633 62.100 0.206 0.000 1.028 34 T CB 1.743 70.715 68.868 0.175 0.000 1.235 34 T HN 0.418 nan 8.240 nan 0.000 0.491 35 R N 0.831 121.449 120.500 0.196 0.000 2.312 35 R HA 0.180 4.521 4.340 0.002 0.000 0.205 35 R C -0.225 176.176 176.300 0.168 0.000 0.904 35 R CA -0.180 55.940 56.100 0.033 0.000 1.052 35 R CB 0.204 30.475 30.300 -0.049 0.000 1.014 35 R HN 0.495 nan 8.270 nan 0.000 0.503 36 D N 1.151 121.679 120.400 0.213 0.000 2.344 36 D HA -0.032 4.609 4.640 0.002 0.000 0.253 36 D C 1.099 177.571 176.300 0.287 0.000 1.255 36 D CA -0.017 54.105 54.000 0.203 0.000 0.894 36 D CB 0.933 41.818 40.800 0.142 0.000 1.067 36 D HN -0.132 nan 8.370 nan 0.000 0.492 37 R N 2.085 122.759 120.500 0.291 0.000 2.148 37 R HA -0.030 4.311 4.340 0.002 0.000 0.227 37 R C 1.122 177.459 176.300 0.062 0.000 1.103 37 R CA 1.272 57.483 56.100 0.187 0.000 0.983 37 R CB -0.244 30.148 30.300 0.153 0.000 0.874 37 R HN 0.255 nan 8.270 nan 0.000 0.451 38 S N 0.320 116.068 115.700 0.080 0.000 2.701 38 S HA 0.003 4.474 4.470 0.002 0.000 0.220 38 S C -0.290 174.350 174.600 0.066 0.000 0.954 38 S CA 0.116 58.347 58.200 0.051 0.000 0.936 38 S CB -0.368 62.860 63.200 0.047 0.000 0.777 38 S HN 0.410 nan 8.310 nan 0.000 0.518 39 D N 1.627 122.085 120.400 0.097 0.000 2.348 39 D HA 0.068 4.709 4.640 0.002 0.000 0.253 39 D C 0.838 177.208 176.300 0.117 0.000 1.161 39 D CA -0.122 53.955 54.000 0.128 0.000 0.876 39 D CB 0.575 41.472 40.800 0.161 0.000 1.160 39 D HN -0.081 nan 8.370 nan 0.000 0.459 40 Q N 2.510 122.395 119.800 0.141 0.000 2.344 40 Q HA -0.039 4.302 4.340 0.002 0.000 0.212 40 Q C -0.177 175.772 176.000 -0.086 0.000 0.943 40 Q CA 0.562 56.381 55.803 0.027 0.000 0.955 40 Q CB -0.011 28.706 28.738 -0.034 0.000 1.000 40 Q HN 0.605 nan 8.270 nan 0.000 0.488 41 H N -1.101 117.979 119.070 0.016 0.000 2.865 41 H HA 0.171 4.728 4.556 0.002 0.000 0.247 41 H C 1.122 176.462 175.328 0.021 0.000 1.181 41 H CA -0.081 55.976 56.048 0.014 0.000 0.975 41 H CB 0.355 30.131 29.762 0.024 0.000 1.899 41 H HN 0.201 nan 8.280 nan 0.000 0.651 42 I N -2.375 118.259 120.570 0.107 0.000 4.018 42 I HA 0.281 4.452 4.170 0.002 0.000 0.337 42 I C -0.398 175.719 176.117 -0.000 0.000 1.327 42 I CA -0.294 61.052 61.300 0.076 0.000 1.100 42 I CB 0.377 38.433 38.000 0.093 0.000 1.025 42 I HN -0.127 nan 8.210 nan 0.000 0.396 43 Q N 2.968 122.752 119.800 -0.027 0.000 2.307 43 Q HA 0.618 4.959 4.340 0.002 0.000 0.259 43 Q C -1.010 174.961 176.000 -0.047 0.000 0.998 43 Q CA 0.510 56.281 55.803 -0.052 0.000 0.923 43 Q CB 1.590 30.289 28.738 -0.065 0.000 1.196 43 Q HN 0.448 nan 8.270 nan 0.000 0.416 44 L N 1.991 123.187 121.223 -0.045 0.000 2.365 44 L HA 0.503 4.844 4.340 0.002 0.000 0.273 44 L C -0.487 176.353 176.870 -0.049 0.000 1.000 44 L CA -1.267 53.540 54.840 -0.055 0.000 0.819 44 L CB 1.955 43.976 42.059 -0.063 0.000 1.284 44 L HN 0.416 nan 8.230 nan 0.000 0.418 45 Q N 2.759 122.522 119.800 -0.060 0.000 2.314 45 Q HA 0.498 4.839 4.340 0.002 0.000 0.259 45 Q C -1.512 174.482 176.000 -0.011 0.000 0.951 45 Q CA -0.342 55.438 55.803 -0.037 0.000 0.909 45 Q CB 1.438 30.145 28.738 -0.052 0.000 1.236 45 Q HN 0.425 nan 8.270 nan 0.000 0.444 46 L N 2.939 124.177 121.223 0.024 0.000 2.257 46 L HA 0.445 4.786 4.340 0.002 0.000 0.290 46 L C -0.164 176.771 176.870 0.108 0.000 1.044 46 L CA 0.143 55.026 54.840 0.071 0.000 0.810 46 L CB 1.484 43.588 42.059 0.075 0.000 1.193 46 L HN 0.640 nan 8.230 nan 0.000 0.425 47 S N 3.147 118.952 115.700 0.175 0.000 2.420 47 S HA 0.740 5.211 4.470 0.002 0.000 0.313 47 S C 0.003 174.752 174.600 0.248 0.000 1.079 47 S CA -0.724 57.596 58.200 0.199 0.000 1.104 47 S CB 0.615 63.948 63.200 0.222 0.000 0.969 47 S HN 0.691 nan 8.310 nan 0.000 0.471 48 A N 4.191 127.115 122.820 0.173 0.000 2.350 48 A HA 0.327 4.648 4.320 0.002 0.000 0.293 48 A C 0.849 178.533 177.584 0.165 0.000 1.231 48 A CA -0.390 51.742 52.037 0.157 0.000 0.883 48 A CB -0.009 19.056 19.000 0.108 0.000 1.133 48 A HN 0.992 nan 8.150 nan 0.000 0.533 49 E N 1.784 122.104 120.200 0.201 0.000 2.442 49 E HA 0.094 4.445 4.350 0.002 0.000 0.195 49 E C 0.099 176.761 176.600 0.103 0.000 1.030 49 E CA 0.691 57.205 56.400 0.189 0.000 0.869 49 E CB 0.239 30.124 29.700 0.308 0.000 0.857 49 E HN 0.737 nan 8.360 nan 0.000 0.505 50 S N -2.175 113.571 115.700 0.077 0.000 3.407 50 S HA 0.118 4.589 4.470 0.002 0.000 0.315 50 S C 0.637 175.264 174.600 0.044 0.000 1.211 50 S CA -0.344 57.885 58.200 0.049 0.000 1.148 50 S CB 0.802 64.021 63.200 0.031 0.000 1.511 50 S HN -0.036 nan 8.310 nan 0.000 0.604 51 V N 0.718 120.650 119.914 0.031 0.000 2.725 51 V HA 0.258 4.379 4.120 0.002 0.000 0.247 51 V C 1.804 177.916 176.094 0.030 0.000 1.058 51 V CA 1.690 64.008 62.300 0.029 0.000 1.080 51 V CB -0.521 31.314 31.823 0.020 0.000 0.713 51 V HN 0.937 nan 8.190 nan 0.000 0.465 52 G N -0.520 108.295 108.800 0.024 0.000 3.274 52 G HA2 0.237 4.198 3.960 0.002 0.000 0.250 52 G HA3 0.237 4.198 3.960 0.002 0.000 0.250 52 G C 0.231 175.151 174.900 0.033 0.000 1.024 52 G CA -0.179 44.935 45.100 0.024 0.000 0.840 52 G HN 0.503 nan 8.290 nan 0.000 0.522 53 E N -0.015 120.203 120.200 0.031 0.000 2.227 53 E HA 0.599 4.950 4.350 0.002 0.000 0.268 53 E C -0.510 176.124 176.600 0.056 0.000 0.990 53 E CA -0.814 55.598 56.400 0.020 0.000 0.856 53 E CB 2.772 32.450 29.700 -0.037 0.000 1.159 53 E HN 0.167 nan 8.360 nan 0.000 0.401 54 V N -1.345 118.601 119.914 0.054 0.000 3.216 54 V HA 0.525 4.646 4.120 0.002 0.000 0.302 54 V C -1.741 174.379 176.094 0.045 0.000 1.286 54 V CA -0.989 61.383 62.300 0.120 0.000 1.048 54 V CB 1.198 33.144 31.823 0.204 0.000 1.081 54 V HN 0.631 nan 8.190 nan 0.000 0.442 55 Y N 1.400 121.816 120.300 0.194 0.000 2.364 55 Y HA 0.742 5.294 4.550 0.003 0.000 0.340 55 Y C 0.151 176.164 175.900 0.189 0.000 0.975 55 Y CA -0.826 57.428 58.100 0.256 0.000 1.089 55 Y CB 2.158 40.816 38.460 0.330 0.000 1.192 55 Y HN 0.587 nan 8.280 nan 0.000 0.454 56 I N 4.866 125.622 120.570 0.311 0.000 2.388 56 I HA 0.300 4.471 4.170 0.002 0.000 0.281 56 I C -0.502 175.629 176.117 0.023 0.000 1.046 56 I CA -0.647 60.697 61.300 0.073 0.000 1.187 56 I CB 0.750 38.680 38.000 -0.116 0.000 1.351 56 I HN 0.429 nan 8.210 nan 0.000 0.472 57 K N 4.964 125.288 120.400 -0.127 0.000 2.292 57 K HA 0.363 4.685 4.320 0.002 0.000 0.257 57 K C -0.234 176.224 176.600 -0.237 0.000 0.940 57 K CA -0.351 55.706 56.287 -0.383 0.000 0.811 57 K CB 2.013 33.925 32.500 -0.980 0.000 1.120 57 K HN 0.471 nan 8.250 nan 0.000 0.428 58 S N 2.265 117.856 115.700 -0.181 0.000 2.549 58 S HA -0.029 4.442 4.470 0.002 0.000 0.286 58 S C 1.239 175.765 174.600 -0.123 0.000 1.314 58 S CA 0.271 58.407 58.200 -0.107 0.000 1.062 58 S CB 0.592 63.762 63.200 -0.050 0.000 0.865 58 S HN 0.746 nan 8.310 nan 0.000 0.498 59 T N 2.216 116.710 114.554 -0.100 0.000 2.896 59 T HA -0.044 4.307 4.350 0.002 0.000 0.263 59 T C 1.560 176.202 174.700 -0.097 0.000 1.050 59 T CA 1.042 63.085 62.100 -0.095 0.000 1.140 59 T CB -0.472 68.349 68.868 -0.079 0.000 0.877 59 T HN 0.712 nan 8.240 nan 0.000 0.457 60 E N 2.418 122.547 120.200 -0.119 0.000 2.072 60 E HA -0.123 4.228 4.350 0.002 0.000 0.191 60 E C 2.156 178.686 176.600 -0.116 0.000 0.985 60 E CA 2.066 58.372 56.400 -0.157 0.000 0.801 60 E CB -0.619 28.901 29.700 -0.300 0.000 0.750 60 E HN 0.701 nan 8.360 nan 0.000 0.452 61 T N -4.472 110.036 114.554 -0.076 0.000 3.010 61 T HA 0.373 4.724 4.350 0.002 0.000 0.257 61 T C 1.502 176.190 174.700 -0.020 0.000 1.020 61 T CA 0.461 62.547 62.100 -0.022 0.000 0.938 61 T CB 0.394 69.289 68.868 0.045 0.000 1.049 61 T HN 0.441 nan 8.240 nan 0.000 0.522 62 G N 1.417 110.182 108.800 -0.059 0.000 2.179 62 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 62 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 62 G C -0.091 174.752 174.900 -0.094 0.000 0.977 62 G CA 0.191 45.238 45.100 -0.088 0.000 0.641 62 G HN 0.700 nan 8.290 nan 0.000 0.533 63 Q N -0.580 119.201 119.800 -0.032 0.000 2.352 63 Q HA 0.483 4.824 4.340 0.002 0.000 0.260 63 Q C -0.477 175.509 176.000 -0.022 0.000 0.976 63 Q CA -0.154 55.673 55.803 0.041 0.000 0.881 63 Q CB 0.631 29.422 28.738 0.088 0.000 1.235 63 Q HN 0.431 nan 8.270 nan 0.000 0.419 64 Y N 1.233 121.570 120.300 0.062 0.000 2.313 64 Y HA 0.201 4.750 4.550 -0.001 0.000 0.332 64 Y C 0.015 175.939 175.900 0.040 0.000 1.071 64 Y CA -0.682 57.464 58.100 0.077 0.000 1.169 64 Y CB 0.787 39.313 38.460 0.111 0.000 1.192 64 Y HN 0.528 nan 8.280 nan 0.000 0.487 65 L N 4.002 125.338 121.223 0.188 0.000 2.410 65 L HA 0.548 4.889 4.340 0.002 0.000 0.273 65 L C -0.203 176.750 176.870 0.138 0.000 1.152 65 L CA 0.506 55.404 54.840 0.096 0.000 0.855 65 L CB -0.235 41.848 42.059 0.040 0.000 1.129 65 L HN 0.737 nan 8.230 nan 0.000 0.463 69 T N -3.136 111.619 114.554 0.335 0.000 3.025 69 T HA -0.029 4.322 4.350 0.002 0.000 0.270 69 T C 0.375 175.203 174.700 0.214 0.000 1.126 69 T CA 1.367 63.647 62.100 0.300 0.000 1.105 69 T CB -0.411 68.595 68.868 0.229 0.000 0.884 69 T HN 0.361 nan 8.240 nan 0.000 0.522 70 D N 0.807 121.254 120.400 0.077 0.000 2.349 70 D HA 0.330 4.971 4.640 0.002 0.000 0.214 70 D C 1.636 177.702 176.300 -0.390 0.000 1.063 70 D CA 0.590 54.562 54.000 -0.047 0.000 0.847 70 D CB -0.159 40.624 40.800 -0.029 0.000 0.933 70 D HN 0.525 nan 8.370 nan 0.000 0.513 71 G N 0.769 109.178 108.800 -0.653 0.000 2.159 71 G HA2 -0.274 3.687 3.960 0.002 0.000 0.256 71 G HA3 -0.274 3.687 3.960 0.002 0.000 0.256 71 G C 0.061 174.721 174.900 -0.399 0.000 0.977 71 G CA 0.209 44.683 45.100 -1.044 0.000 0.652 71 G HN 0.334 nan 8.290 nan 0.000 0.531 72 L N 1.214 122.348 121.223 -0.148 0.000 2.326 72 L HA 0.746 5.087 4.340 0.002 0.000 0.278 72 L C 0.520 177.458 176.870 0.112 0.000 1.092 72 L CA -0.939 53.891 54.840 -0.017 0.000 0.810 72 L CB 0.869 42.939 42.059 0.019 0.000 1.153 72 L HN 0.152 nan 8.230 nan 0.000 0.439 73 L N 6.024 127.299 121.223 0.087 0.000 2.350 73 L HA 0.449 4.790 4.340 0.002 0.000 0.275 73 L C -0.793 176.181 176.870 0.173 0.000 1.099 73 L CA -0.576 54.316 54.840 0.087 0.000 0.808 73 L CB 0.734 42.814 42.059 0.035 0.000 1.149 73 L HN 0.753 nan 8.230 nan 0.000 0.442 74 Y N -0.286 120.062 120.300 0.080 0.000 2.689 74 Y HA 0.713 5.264 4.550 0.002 0.000 0.333 74 Y C -0.284 175.671 175.900 0.092 0.000 1.208 74 Y CA -1.495 56.646 58.100 0.068 0.000 1.055 74 Y CB 1.244 39.739 38.460 0.058 0.000 1.304 74 Y HN 0.464 nan 8.280 nan 0.000 0.455 75 G N 1.315 110.289 108.800 0.289 0.000 2.356 75 G HA2 0.444 4.405 3.960 0.002 0.000 0.312 75 G HA3 0.444 4.405 3.960 0.002 0.000 0.312 75 G C -1.026 174.072 174.900 0.330 0.000 1.096 75 G CA -0.472 44.751 45.100 0.205 0.000 0.950 75 G HN 0.656 nan 8.290 nan 0.000 0.428 76 S N 1.262 117.132 115.700 0.283 0.000 2.578 76 S HA 0.270 4.741 4.470 0.002 0.000 0.283 76 S C 0.945 175.702 174.600 0.261 0.000 1.195 76 S CA -0.664 57.738 58.200 0.337 0.000 1.050 76 S CB 1.375 64.774 63.200 0.332 0.000 1.012 76 S HN 0.560 nan 8.310 nan 0.000 0.511 77 Q N 1.823 121.748 119.800 0.207 0.000 2.360 77 Q HA 0.155 4.496 4.340 0.002 0.000 0.202 77 Q C -0.361 175.742 176.000 0.172 0.000 0.915 77 Q CA 0.441 56.351 55.803 0.178 0.000 0.943 77 Q CB 0.554 29.362 28.738 0.118 0.000 1.064 77 Q HN 0.628 nan 8.270 nan 0.000 0.511 78 T N 1.212 115.851 114.554 0.142 0.000 2.952 78 T HA 0.340 4.691 4.350 0.002 0.000 0.305 78 T C -2.808 171.806 174.700 -0.144 0.000 1.064 78 T CA -1.463 60.647 62.100 0.016 0.000 1.008 78 T CB 2.352 71.229 68.868 0.014 0.000 1.078 78 T HN -0.199 nan 8.240 nan 0.000 0.459 79 P HA 0.225 nan 4.420 nan 0.000 0.273 79 P C -0.243 176.942 177.300 -0.193 0.000 1.428 79 P CA -0.392 62.343 63.100 -0.608 0.000 0.995 79 P CB 0.022 31.129 31.700 -0.989 0.000 1.286 80 N N 1.868 120.523 118.700 -0.075 0.000 2.813 80 N HA 0.152 4.893 4.740 0.002 0.000 0.320 80 N C 0.927 176.414 175.510 -0.038 0.000 1.315 80 N CA -0.734 52.297 53.050 -0.033 0.000 0.871 80 N CB 1.229 39.714 38.487 -0.003 0.000 1.241 80 N HN 0.251 nan 8.380 nan 0.000 0.602 81 E N 0.004 120.169 120.200 -0.057 0.000 2.204 81 E HA -0.190 4.161 4.350 0.002 0.000 0.195 81 E C 0.622 177.112 176.600 -0.183 0.000 0.990 81 E CA 1.253 57.586 56.400 -0.111 0.000 0.821 81 E CB -0.287 29.353 29.700 -0.101 0.000 0.750 81 E HN 0.592 nan 8.360 nan 0.000 0.477 82 E N -0.375 119.747 120.200 -0.130 0.000 2.512 82 E HA -0.017 4.334 4.350 0.002 0.000 0.195 82 E C 0.751 177.169 176.600 -0.304 0.000 1.083 82 E CA 0.142 56.445 56.400 -0.161 0.000 0.873 82 E CB 0.146 29.862 29.700 0.027 0.000 0.897 82 E HN 0.379 nan 8.360 nan 0.000 0.514 83 C N 0.274 119.382 119.300 -0.320 0.000 3.228 83 C HA 0.237 4.698 4.460 0.002 0.000 0.290 83 C C 0.514 175.127 174.990 -0.628 0.000 1.301 83 C CA -0.659 58.159 59.018 -0.335 0.000 1.703 83 C CB -0.359 27.378 27.740 -0.004 0.000 2.141 83 C HN 0.264 nan 8.230 nan 0.000 0.656 84 L N 1.526 122.297 121.223 -0.754 0.000 2.305 84 L HA 0.531 4.872 4.340 0.002 0.000 0.281 84 L C -0.892 175.538 176.870 -0.734 0.000 1.085 84 L CA 0.480 54.857 54.840 -0.772 0.000 0.813 84 L CB 0.028 41.754 42.059 -0.554 0.000 1.157 84 L HN 0.098 nan 8.230 nan 0.000 0.436 85 F N 4.309 124.146 119.950 -0.189 0.000 2.565 85 F HA 0.490 5.018 4.527 0.001 0.000 0.313 85 F C -0.479 175.319 175.800 -0.003 0.000 1.091 85 F CA -0.763 57.208 58.000 -0.047 0.000 0.915 85 F CB 1.438 40.466 39.000 0.046 0.000 1.208 85 F HN 0.126 nan 8.300 nan 0.000 0.453 86 L N 2.208 123.552 121.223 0.202 0.000 2.290 86 L HA 0.351 4.692 4.340 0.002 0.000 0.284 86 L C 0.006 176.933 176.870 0.094 0.000 1.078 86 L CA -0.276 54.623 54.840 0.098 0.000 0.815 86 L CB 1.088 43.164 42.059 0.029 0.000 1.162 86 L HN 0.648 nan 8.230 nan 0.000 0.435 87 E N 4.310 124.532 120.200 0.037 0.000 2.146 87 E HA 0.330 4.681 4.350 0.002 0.000 0.282 87 E C -0.758 175.779 176.600 -0.105 0.000 0.989 87 E CA -0.729 55.588 56.400 -0.139 0.000 0.799 87 E CB 0.773 30.440 29.700 -0.055 0.000 1.088 87 E HN 0.407 nan 8.360 nan 0.000 0.397 88 R N 3.161 123.580 120.500 -0.134 0.000 2.939 88 R HA 0.562 4.903 4.340 0.002 0.000 0.254 88 R C -0.768 175.510 176.300 -0.036 0.000 1.123 88 R CA -0.995 55.078 56.100 -0.046 0.000 1.020 88 R CB 0.971 31.274 30.300 0.004 0.000 1.206 88 R HN 0.564 nan 8.270 nan 0.000 0.491 89 L N 1.330 122.558 121.223 0.009 0.000 2.333 89 L HA 0.338 4.679 4.340 0.002 0.000 0.280 89 L C 0.225 177.126 176.870 0.053 0.000 1.004 89 L CA -0.871 53.989 54.840 0.034 0.000 0.820 89 L CB 1.904 43.987 42.059 0.041 0.000 1.247 89 L HN 0.538 nan 8.230 nan 0.000 0.416 90 E N 1.552 121.792 120.200 0.067 0.000 2.371 90 E HA -0.038 4.313 4.350 0.002 0.000 0.257 90 E C 0.526 177.102 176.600 -0.040 0.000 1.134 90 E CA -0.030 56.409 56.400 0.065 0.000 0.919 90 E CB 0.972 30.716 29.700 0.074 0.000 1.025 90 E HN 0.414 nan 8.360 nan 0.000 0.438 91 E N 1.287 121.445 120.200 -0.070 0.000 2.516 91 E HA -0.048 4.303 4.350 0.002 0.000 0.199 91 E C -0.132 176.238 176.600 -0.384 0.000 1.069 91 E CA 0.570 56.862 56.400 -0.180 0.000 0.876 91 E CB -0.148 29.497 29.700 -0.092 0.000 0.843 91 E HN 0.375 nan 8.360 nan 0.000 0.530 92 N N -0.055 118.488 118.700 -0.262 0.000 2.238 92 N HA 0.062 4.803 4.740 0.002 0.000 0.222 92 N C -0.982 174.410 175.510 -0.197 0.000 1.133 92 N CA 0.045 52.971 53.050 -0.207 0.000 0.854 92 N CB -0.160 38.379 38.487 0.087 0.000 1.041 92 N HN 0.174 nan 8.380 nan 0.000 0.510 93 H N -1.809 117.274 119.070 0.022 0.000 2.819 93 H HA -0.216 4.341 4.556 0.001 0.000 0.323 93 H C -1.077 174.178 175.328 -0.122 0.000 1.243 93 H CA 0.595 56.615 56.048 -0.046 0.000 1.163 93 H CB -2.486 27.220 29.762 -0.094 0.000 1.493 93 H HN 0.248 nan 8.280 nan 0.000 0.434 94 Y N 0.001 120.338 120.300 0.062 0.000 2.524 94 Y HA 0.421 4.972 4.550 0.001 0.000 0.344 94 Y C 0.551 176.482 175.900 0.051 0.000 1.012 94 Y CA -1.190 56.954 58.100 0.073 0.000 1.068 94 Y CB 1.342 39.822 38.460 0.034 0.000 1.249 94 Y HN 0.240 nan 8.280 nan 0.000 0.468 95 N N 1.230 120.096 118.700 0.277 0.000 2.455 95 N HA 0.334 5.075 4.740 0.002 0.000 0.280 95 N C -0.944 174.580 175.510 0.023 0.000 1.055 95 N CA -0.117 52.973 53.050 0.068 0.000 0.961 95 N CB 1.353 39.872 38.487 0.054 0.000 1.121 95 N HN 0.650 nan 8.380 nan 0.000 0.476 96 T N -0.385 114.068 114.554 -0.167 0.000 2.841 96 T HA 0.518 4.869 4.350 0.002 0.000 0.283 96 T C -0.818 173.754 174.700 -0.214 0.000 1.000 96 T CA -0.669 61.408 62.100 -0.037 0.000 0.977 96 T CB 0.642 69.513 68.868 0.004 0.000 0.979 96 T HN 0.218 nan 8.240 nan 0.000 0.446 97 Y N 2.135 122.577 120.300 0.238 0.000 2.356 97 Y HA 0.576 5.127 4.550 0.000 0.000 0.334 97 Y C 0.083 176.137 175.900 0.257 0.000 0.958 97 Y CA -1.339 56.839 58.100 0.130 0.000 1.196 97 Y CB 1.105 39.425 38.460 -0.233 0.000 1.137 97 Y HN 0.717 nan 8.280 nan 0.000 0.485 98 I N 2.587 123.319 120.570 0.270 0.000 2.377 98 I HA 0.341 4.512 4.170 0.002 0.000 0.293 98 I C 0.194 176.429 176.117 0.197 0.000 0.987 98 I CA -0.557 60.704 61.300 -0.065 0.000 1.185 98 I CB 1.117 38.767 38.000 -0.583 0.000 1.341 98 I HN 0.607 nan 8.210 nan 0.000 0.455 99 S N 6.763 122.624 115.700 0.269 0.000 2.555 99 S HA -0.043 4.428 4.470 0.002 0.000 0.293 99 S C 1.225 175.798 174.600 -0.044 0.000 1.248 99 S CA 0.159 58.471 58.200 0.187 0.000 1.096 99 S CB 0.355 63.745 63.200 0.318 0.000 0.881 99 S HN 0.864 nan 8.310 nan 0.000 0.498 100 K N 4.348 124.652 120.400 -0.160 0.000 2.147 100 K HA -0.143 4.178 4.320 0.002 0.000 0.205 100 K C 2.065 178.538 176.600 -0.213 0.000 1.049 100 K CA 1.433 57.617 56.287 -0.172 0.000 0.936 100 K CB -0.128 32.253 32.500 -0.198 0.000 0.722 100 K HN 0.733 nan 8.250 nan 0.000 0.446 101 K N -0.179 120.037 120.400 -0.306 0.000 1.984 101 K HA -0.126 4.195 4.320 0.002 0.000 0.209 101 K C 1.094 177.439 176.600 -0.426 0.000 1.046 101 K CA 1.250 57.287 56.287 -0.417 0.000 0.934 101 K CB -0.007 32.114 32.500 -0.632 0.000 0.717 101 K HN 0.283 nan 8.250 nan 0.000 0.438 102 H N 0.113 119.109 119.070 -0.124 0.000 2.708 102 H HA 0.176 4.733 4.556 0.003 0.000 0.309 102 H C 1.198 176.366 175.328 -0.267 0.000 1.084 102 H CA 0.405 56.300 56.048 -0.255 0.000 1.165 102 H CB 0.106 29.733 29.762 -0.225 0.000 1.388 102 H HN 0.318 nan 8.280 nan 0.000 0.553 103 A N 1.638 124.373 122.820 -0.142 0.000 1.873 103 A HA -0.223 4.098 4.320 0.002 0.000 0.218 103 A C 2.368 179.846 177.584 -0.177 0.000 1.193 103 A CA 1.784 53.725 52.037 -0.160 0.000 0.629 103 A CB -0.163 18.754 19.000 -0.140 0.000 0.826 103 A HN 0.501 nan 8.150 nan 0.000 0.447 104 E N 0.774 120.877 120.200 -0.161 0.000 2.265 104 E HA -0.218 4.133 4.350 0.002 0.000 0.196 104 E C 1.421 177.919 176.600 -0.170 0.000 0.996 104 E CA 1.612 57.928 56.400 -0.141 0.000 0.832 104 E CB -0.377 29.254 29.700 -0.115 0.000 0.756 104 E HN 0.695 nan 8.360 nan 0.000 0.491 105 K N 0.593 120.817 120.400 -0.293 0.000 2.418 105 K HA 0.021 4.342 4.320 0.002 0.000 0.195 105 K C 0.434 176.905 176.600 -0.216 0.000 1.035 105 K CA 0.352 56.404 56.287 -0.392 0.000 1.003 105 K CB -0.154 31.749 32.500 -0.995 0.000 0.793 105 K HN 0.126 nan 8.250 nan 0.000 0.494 106 N N 0.351 118.952 118.700 -0.165 0.000 2.753 106 N HA -0.132 4.609 4.740 0.002 0.000 0.252 106 N C -1.764 173.825 175.510 0.131 0.000 1.071 106 N CA 0.121 53.130 53.050 -0.069 0.000 0.690 106 N CB -0.452 38.096 38.487 0.102 0.000 0.906 106 N HN 0.154 nan 8.380 nan 0.000 0.552 107 W N 1.497 122.691 121.300 -0.177 0.000 2.429 107 W HA 0.528 5.188 4.660 0.001 0.000 0.314 107 W C 0.141 176.561 176.519 -0.165 0.000 1.062 107 W CA -0.308 57.013 57.345 -0.039 0.000 1.211 107 W CB 0.266 29.742 29.460 0.026 0.000 1.305 107 W HN 0.060 nan 8.180 nan 0.000 0.476 108 F N 0.779 120.914 119.950 0.308 0.000 2.631 108 F HA 0.584 5.112 4.527 0.002 0.000 0.350 108 F C 0.244 176.146 175.800 0.170 0.000 1.080 108 F CA -1.296 56.843 58.000 0.232 0.000 1.026 108 F CB 0.628 39.743 39.000 0.192 0.000 1.347 108 F HN -0.301 nan 8.300 nan 0.000 0.501 109 V N 0.971 121.085 119.914 0.333 0.000 2.498 109 V HA 0.730 4.851 4.120 0.002 0.000 0.279 109 V C 0.199 176.489 176.094 0.326 0.000 1.048 109 V CA -0.198 62.167 62.300 0.109 0.000 0.967 109 V CB 0.567 32.222 31.823 -0.280 0.000 0.988 109 V HN 0.850 nan 8.190 nan 0.000 0.473 110 G N 4.101 113.068 108.800 0.279 0.000 2.703 110 G HA2 0.657 4.618 3.960 0.002 0.000 0.294 110 G HA3 0.657 4.618 3.960 0.002 0.000 0.294 110 G C -1.770 173.232 174.900 0.170 0.000 1.451 110 G CA -0.741 44.546 45.100 0.312 0.000 0.869 110 G HN 0.572 nan 8.290 nan 0.000 0.516 111 L N 1.131 122.392 121.223 0.063 0.000 2.346 111 L HA 0.495 4.836 4.340 0.002 0.000 0.276 111 L C 0.469 177.297 176.870 -0.070 0.000 1.006 111 L CA -1.006 53.827 54.840 -0.013 0.000 0.817 111 L CB 2.247 44.285 42.059 -0.035 0.000 1.272 111 L HN 0.395 nan 8.230 nan 0.000 0.421 112 K N 1.372 121.732 120.400 -0.067 0.000 2.336 112 K HA -0.007 4.314 4.320 0.002 0.000 0.262 112 K C 0.857 177.420 176.600 -0.062 0.000 0.992 112 K CA -0.058 56.191 56.287 -0.063 0.000 0.927 112 K CB 0.923 33.387 32.500 -0.059 0.000 0.956 112 K HN 0.460 nan 8.250 nan 0.000 0.495 113 K N 1.719 122.095 120.400 -0.039 0.000 2.152 113 K HA -0.201 4.120 4.320 0.002 0.000 0.206 113 K C 1.162 177.810 176.600 0.079 0.000 1.048 113 K CA 2.059 58.346 56.287 0.000 0.000 0.933 113 K CB -0.023 32.461 32.500 -0.025 0.000 0.721 113 K HN 0.571 nan 8.250 nan 0.000 0.447 114 N N -1.083 117.624 118.700 0.010 0.000 2.521 114 N HA 0.019 4.760 4.740 0.002 0.000 0.188 114 N C 1.051 176.488 175.510 -0.122 0.000 1.146 114 N CA 1.018 54.072 53.050 0.005 0.000 0.893 114 N CB 0.550 39.022 38.487 -0.026 0.000 0.975 114 N HN 0.328 nan 8.380 nan 0.000 0.451 115 G N -1.307 107.292 108.800 -0.336 0.000 2.339 115 G HA2 -0.264 3.697 3.960 0.002 0.000 0.209 115 G HA3 -0.264 3.697 3.960 0.002 0.000 0.209 115 G C 0.211 174.891 174.900 -0.367 0.000 1.015 115 G CA 0.084 44.708 45.100 -0.794 0.000 0.635 115 G HN 0.423 nan 8.290 nan 0.000 0.499 116 S N 0.943 116.526 115.700 -0.194 0.000 2.580 116 S HA 0.408 4.879 4.470 0.002 0.000 0.266 116 S C 1.314 175.866 174.600 -0.079 0.000 1.354 116 S CA 0.175 58.309 58.200 -0.110 0.000 1.008 116 S CB 0.451 63.607 63.200 -0.073 0.000 0.898 116 S HN 1.414 nan 8.310 nan 0.000 0.555 117 C N 1.120 120.394 119.300 -0.043 0.000 2.604 117 C HA 0.598 5.059 4.460 0.002 0.000 0.396 117 C C 0.286 175.264 174.990 -0.020 0.000 1.282 117 C CA -1.113 57.896 59.018 -0.014 0.000 2.292 117 C CB -0.590 27.149 27.740 -0.000 0.000 2.633 117 C HN 0.772 nan 8.230 nan 0.000 0.620 118 K N 1.126 121.524 120.400 -0.004 0.000 2.159 118 K HA 0.341 4.662 4.320 0.002 0.000 0.266 118 K C -0.029 176.548 176.600 -0.039 0.000 0.975 118 K CA -0.327 55.951 56.287 -0.015 0.000 0.865 118 K CB 0.687 33.192 32.500 0.008 0.000 1.087 118 K HN 0.746 nan 8.250 nan 0.000 0.446 119 R N 1.651 122.105 120.500 -0.077 0.000 2.537 119 R HA -0.022 4.319 4.340 0.002 0.000 0.280 119 R C 1.370 177.508 176.300 -0.270 0.000 1.058 119 R CA 0.326 56.326 56.100 -0.167 0.000 1.057 119 R CB 0.478 30.678 30.300 -0.167 0.000 0.973 119 R HN 0.963 nan 8.270 nan 0.000 0.438 120 G N 5.111 113.616 108.800 -0.493 0.000 2.681 120 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 120 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 120 G C -0.698 173.652 174.900 -0.915 0.000 1.210 120 G CA 0.711 45.303 45.100 -0.847 0.000 0.783 120 G HN 0.549 nan 8.290 nan 0.000 0.609 121 P HA -0.122 nan 4.420 nan 0.000 0.218 121 P C 1.297 178.643 177.300 0.077 0.000 1.146 121 P CA 1.016 64.096 63.100 -0.035 0.000 0.813 121 P CB -0.030 31.695 31.700 0.042 0.000 0.778 122 R N 0.153 120.639 120.500 -0.024 0.000 2.313 122 R HA 0.107 4.448 4.340 0.002 0.000 0.199 122 R C 1.227 177.588 176.300 0.101 0.000 0.958 122 R CA 0.444 56.568 56.100 0.041 0.000 1.047 122 R CB -1.169 29.130 30.300 -0.002 0.000 0.955 122 R HN 0.360 nan 8.270 nan 0.000 0.481 123 T N -2.219 112.436 114.554 0.168 0.000 2.945 123 T HA 0.482 4.833 4.350 0.002 0.000 0.286 123 T C -0.385 174.567 174.700 0.420 0.000 1.025 123 T CA -0.555 61.696 62.100 0.251 0.000 1.039 123 T CB 2.585 71.633 68.868 0.300 0.000 1.068 123 T HN 0.215 nan 8.240 nan 0.000 0.497 124 H N 0.365 119.598 119.070 0.273 0.000 3.068 124 H HA 0.182 4.740 4.556 0.002 0.000 0.342 124 H C -1.647 173.805 175.328 0.206 0.000 1.284 124 H CA -0.627 55.620 56.048 0.332 0.000 1.181 124 H CB 1.468 31.361 29.762 0.219 0.000 1.898 124 H HN 0.741 nan 8.280 nan 0.000 0.540 125 Y N 2.330 122.350 120.300 -0.467 0.000 2.895 125 Y HA 0.147 4.699 4.550 0.002 0.000 0.334 125 Y C 1.359 177.153 175.900 -0.176 0.000 1.261 125 Y CA 2.351 60.213 58.100 -0.397 0.000 1.560 125 Y CB -0.269 38.020 38.460 -0.285 0.000 1.253 125 Y HN 0.939 nan 8.280 nan 0.000 0.582 126 G N 3.684 112.182 108.800 -0.504 0.000 2.232 126 G HA2 -0.221 3.740 3.960 0.002 0.000 0.226 126 G HA3 -0.221 3.740 3.960 0.002 0.000 0.226 126 G C 0.323 175.071 174.900 -0.254 0.000 0.996 126 G CA 0.127 44.939 45.100 -0.481 0.000 0.626 126 G HN 0.655 nan 8.290 nan 0.000 0.509 127 Q N -0.055 119.638 119.800 -0.179 0.000 2.535 127 Q HA 0.421 4.762 4.340 0.002 0.000 0.228 127 Q C 1.276 177.160 176.000 -0.193 0.000 1.062 127 Q CA 0.471 56.192 55.803 -0.137 0.000 0.967 127 Q CB 0.710 29.403 28.738 -0.074 0.000 1.273 127 Q HN 0.319 nan 8.270 nan 0.000 0.554 128 K N 0.081 120.370 120.400 -0.185 0.000 2.356 128 K HA 0.073 4.394 4.320 0.002 0.000 0.195 128 K C 1.439 177.866 176.600 -0.289 0.000 1.037 128 K CA 0.699 56.836 56.287 -0.250 0.000 1.014 128 K CB 0.158 32.532 32.500 -0.209 0.000 0.815 128 K HN 0.640 nan 8.250 nan 0.000 0.507 129 A N 1.333 124.025 122.820 -0.214 0.000 2.119 129 A HA 0.003 4.324 4.320 0.002 0.000 0.216 129 A C 1.778 179.222 177.584 -0.234 0.000 1.152 129 A CA 0.691 52.597 52.037 -0.218 0.000 0.708 129 A CB -0.500 18.433 19.000 -0.110 0.000 0.805 129 A HN 0.523 nan 8.150 nan 0.000 0.460 130 I N -3.740 116.726 120.570 -0.173 0.000 3.956 130 I HA 0.352 4.523 4.170 0.002 0.000 0.333 130 I C -0.250 175.841 176.117 -0.043 0.000 1.302 130 I CA -0.137 61.156 61.300 -0.012 0.000 1.122 130 I CB 0.157 38.102 38.000 -0.092 0.000 1.013 130 I HN -0.054 nan 8.210 nan 0.000 0.405 131 L N 2.490 123.517 121.223 -0.327 0.000 2.312 131 L HA 0.401 4.742 4.340 0.002 0.000 0.287 131 L C -0.967 175.646 176.870 -0.428 0.000 1.091 131 L CA -0.148 54.465 54.840 -0.377 0.000 0.846 131 L CB 0.152 41.785 42.059 -0.711 0.000 1.219 131 L HN 0.088 nan 8.230 nan 0.000 0.439 132 F N 3.683 123.667 119.950 0.058 0.000 2.458 132 F HA 0.507 5.036 4.527 0.003 0.000 0.330 132 F C -0.112 175.924 175.800 0.393 0.000 1.082 132 F CA -0.722 57.399 58.000 0.202 0.000 0.995 132 F CB 1.851 41.031 39.000 0.299 0.000 1.170 132 F HN 0.174 nan 8.300 nan 0.000 0.478 133 L N 5.566 127.135 121.223 0.577 0.000 2.372 133 L HA 0.582 4.923 4.340 0.002 0.000 0.274 133 L C -2.702 174.421 176.870 0.421 0.000 0.988 133 L CA -2.600 52.538 54.840 0.497 0.000 0.833 133 L CB 1.534 43.917 42.059 0.540 0.000 1.236 133 L HN 0.211 nan 8.230 nan 0.000 0.410 134 P HA 0.146 nan 4.420 nan 0.000 0.266 134 P C -0.933 176.470 177.300 0.172 0.000 1.419 134 P CA -0.102 63.140 63.100 0.237 0.000 1.112 134 P CB 0.144 31.962 31.700 0.197 0.000 1.438 135 L N 7.381 128.710 121.223 0.176 0.000 2.326 135 L HA 0.425 4.766 4.340 0.002 0.000 0.278 135 L C -2.083 174.804 176.870 0.028 0.000 1.092 135 L CA -1.891 53.006 54.840 0.095 0.000 0.810 135 L CB 0.359 42.476 42.059 0.095 0.000 1.153 135 L HN 0.182 nan 8.230 nan 0.000 0.439 136 P HA 0.277 nan 4.420 nan 0.000 0.284 136 P C -1.212 176.062 177.300 -0.044 0.000 1.253 136 P CA -0.355 62.737 63.100 -0.013 0.000 0.800 136 P CB 1.541 33.238 31.700 -0.006 0.000 0.961 137 V N 2.702 122.586 119.914 -0.049 0.000 2.667 137 V HA 0.580 4.701 4.120 0.002 0.000 0.308 137 V C -0.065 176.003 176.094 -0.044 0.000 1.048 137 V CA -0.085 62.177 62.300 -0.064 0.000 0.928 137 V CB 1.215 32.988 31.823 -0.082 0.000 1.004 137 V HN 0.752 nan 8.190 nan 0.000 0.444 138 S N 0.000 115.675 115.700 -0.042 0.000 2.498 138 S HA 0.000 4.471 4.470 0.002 0.000 0.327 138 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 138 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517