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 3bj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDAV KALWGKIADK AEEIGADALG RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGLVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVQL AVKFPKDFTP EVHLSYDKFF SAVARALAEK YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 2.933 124.158 121.223 0.003 0.000 2.367 2 L HA 0.459 4.800 4.340 0.002 0.000 0.275 2 L C 1.157 178.023 176.870 -0.006 0.000 1.129 2 L CA -0.440 54.404 54.840 0.006 0.000 0.839 2 L CB 0.583 42.655 42.059 0.022 0.000 1.133 2 L HN 0.809 nan 8.230 nan 0.000 0.453 3 S N 1.409 117.102 115.700 -0.011 0.000 2.617 3 S HA 0.122 4.593 4.470 0.002 0.000 0.259 3 S C 1.169 175.755 174.600 -0.022 0.000 1.301 3 S CA -0.421 57.769 58.200 -0.017 0.000 0.984 3 S CB 1.239 64.427 63.200 -0.019 0.000 0.954 3 S HN 0.591 nan 8.310 nan 0.000 0.572 4 S N 0.456 116.142 115.700 -0.023 0.000 2.368 4 S HA -0.094 4.377 4.470 0.002 0.000 0.225 4 S C 1.914 176.495 174.600 -0.033 0.000 1.030 4 S CA 1.088 59.271 58.200 -0.027 0.000 0.999 4 S CB -0.531 62.655 63.200 -0.023 0.000 0.844 4 S HN 0.733 nan 8.310 nan 0.000 0.459 5 K N 1.154 121.535 120.400 -0.031 0.000 2.020 5 K HA -0.203 4.118 4.320 0.002 0.000 0.212 5 K C 1.408 177.980 176.600 -0.046 0.000 1.050 5 K CA 1.908 58.173 56.287 -0.037 0.000 0.929 5 K CB -0.422 32.057 32.500 -0.036 0.000 0.714 5 K HN 0.287 nan 8.250 nan 0.000 0.443 6 D N 0.633 121.008 120.400 -0.043 0.000 2.097 6 D HA -0.143 4.498 4.640 0.002 0.000 0.195 6 D C 1.971 178.234 176.300 -0.062 0.000 0.989 6 D CA 1.197 55.170 54.000 -0.045 0.000 0.827 6 D CB -0.047 40.741 40.800 -0.021 0.000 0.966 6 D HN 0.305 nan 8.370 nan 0.000 0.456 7 K N 0.376 120.738 120.400 -0.064 0.000 2.032 7 K HA -0.177 4.144 4.320 0.002 0.000 0.209 7 K C 1.845 178.382 176.600 -0.104 0.000 1.048 7 K CA 1.433 57.663 56.287 -0.096 0.000 0.927 7 K CB -0.152 32.307 32.500 -0.068 0.000 0.712 7 K HN 0.071 nan 8.250 nan 0.000 0.441 8 D N 0.577 120.935 120.400 -0.069 0.000 2.144 8 D HA -0.120 4.521 4.640 0.002 0.000 0.200 8 D C 1.757 178.027 176.300 -0.050 0.000 0.978 8 D CA 1.358 55.324 54.000 -0.057 0.000 0.833 8 D CB 0.037 40.812 40.800 -0.041 0.000 0.961 8 D HN 0.175 nan 8.370 nan 0.000 0.470 9 A N -0.047 122.747 122.820 -0.043 0.000 1.902 9 A HA -0.096 4.225 4.320 0.002 0.000 0.217 9 A C 2.532 180.150 177.584 0.057 0.000 1.181 9 A CA 1.700 53.734 52.037 -0.005 0.000 0.623 9 A CB -0.856 18.111 19.000 -0.054 0.000 0.818 9 A HN 0.221 nan 8.150 nan 0.000 0.443 10 V N 0.058 119.947 119.914 -0.043 0.000 2.270 10 V HA -0.260 3.861 4.120 0.002 0.000 0.245 10 V C 2.424 178.383 176.094 -0.224 0.000 1.043 10 V CA 2.361 64.542 62.300 -0.198 0.000 1.014 10 V CB -0.706 30.769 31.823 -0.580 0.000 0.645 10 V HN 0.547 nan 8.190 nan 0.000 0.447 11 K N 0.313 120.592 120.400 -0.201 0.000 2.152 11 K HA -0.134 4.187 4.320 0.002 0.000 0.206 11 K C 2.226 178.808 176.600 -0.029 0.000 1.048 11 K CA 1.474 57.691 56.287 -0.117 0.000 0.933 11 K CB -0.384 32.053 32.500 -0.105 0.000 0.721 11 K HN 0.495 nan 8.250 nan 0.000 0.447 12 A N 1.212 124.011 122.820 -0.034 0.000 1.897 12 A HA -0.109 4.212 4.320 0.002 0.000 0.215 12 A C 2.075 179.629 177.584 -0.050 0.000 1.181 12 A CA 0.873 52.894 52.037 -0.026 0.000 0.620 12 A CB -0.492 18.498 19.000 -0.017 0.000 0.821 12 A HN 0.236 nan 8.150 nan 0.000 0.443 13 L N -0.899 120.291 121.223 -0.054 0.000 2.013 13 L HA -0.191 4.150 4.340 0.002 0.000 0.212 13 L C 2.300 179.052 176.870 -0.197 0.000 1.073 13 L CA 2.109 56.843 54.840 -0.176 0.000 0.753 13 L CB -0.722 41.158 42.059 -0.297 0.000 0.890 13 L HN 0.648 nan 8.230 nan 0.000 0.432 14 W N 0.184 121.307 121.300 -0.296 0.000 2.358 14 W HA -0.163 4.498 4.660 0.002 0.000 0.303 14 W C 2.153 178.563 176.519 -0.181 0.000 1.208 14 W CA 1.520 58.721 57.345 -0.239 0.000 1.274 14 W CB -0.526 28.795 29.460 -0.231 0.000 1.138 14 W HN 0.437 nan 8.180 nan 0.000 0.515 15 G N 0.438 109.223 108.800 -0.026 0.000 2.418 15 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 15 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 15 G C 1.546 176.359 174.900 -0.146 0.000 1.158 15 G CA 0.999 46.056 45.100 -0.071 0.000 0.771 15 G HN 0.197 nan 8.290 nan 0.000 0.545 16 K N 0.129 120.412 120.400 -0.195 0.000 2.097 16 K HA -0.014 4.307 4.320 0.002 0.000 0.206 16 K C 2.427 178.821 176.600 -0.343 0.000 1.049 16 K CA 1.339 57.489 56.287 -0.227 0.000 0.933 16 K CB -0.240 32.102 32.500 -0.265 0.000 0.717 16 K HN 0.618 nan 8.250 nan 0.000 0.442 17 I N -2.768 117.460 120.570 -0.570 0.000 3.428 17 I HA 0.096 4.267 4.170 0.002 0.000 0.286 17 I C 1.992 177.915 176.117 -0.323 0.000 1.287 17 I CA 0.457 61.392 61.300 -0.608 0.000 1.396 17 I CB -0.092 37.383 38.000 -0.875 0.000 1.062 17 I HN -0.113 nan 8.210 nan 0.000 0.471 18 A N 1.944 124.588 122.820 -0.295 0.000 1.896 18 A HA -0.352 3.969 4.320 0.002 0.000 0.220 18 A C 2.047 179.565 177.584 -0.109 0.000 1.206 18 A CA 2.596 54.509 52.037 -0.206 0.000 0.647 18 A CB -1.095 17.830 19.000 -0.125 0.000 0.828 18 A HN 0.544 nan 8.150 nan 0.000 0.455 19 D N -0.546 119.823 120.400 -0.051 0.000 2.158 19 D HA -0.126 4.515 4.640 0.002 0.000 0.197 19 D C 1.498 177.793 176.300 -0.008 0.000 0.995 19 D CA 1.468 55.460 54.000 -0.014 0.000 0.846 19 D CB -0.116 40.692 40.800 0.014 0.000 0.941 19 D HN 0.599 nan 8.370 nan 0.000 0.456 20 K N -0.516 119.892 120.400 0.015 0.000 2.397 20 K HA 0.355 4.676 4.320 0.002 0.000 0.202 20 K C 1.497 178.087 176.600 -0.015 0.000 1.022 20 K CA 0.128 56.433 56.287 0.030 0.000 1.141 20 K CB 0.939 33.514 32.500 0.125 0.000 0.857 20 K HN -0.025 nan 8.250 nan 0.000 0.514 21 A N 1.717 124.489 122.820 -0.079 0.000 1.877 21 A HA -0.211 4.110 4.320 0.002 0.000 0.216 21 A C 1.812 179.361 177.584 -0.058 0.000 1.186 21 A CA 1.558 53.515 52.037 -0.132 0.000 0.620 21 A CB -0.202 18.690 19.000 -0.179 0.000 0.822 21 A HN 0.220 nan 8.150 nan 0.000 0.443 22 E N -0.360 119.821 120.200 -0.031 0.000 2.072 22 E HA -0.164 4.187 4.350 0.002 0.000 0.191 22 E C 1.962 178.555 176.600 -0.012 0.000 0.985 22 E CA 1.233 57.625 56.400 -0.013 0.000 0.801 22 E CB -0.215 29.479 29.700 -0.011 0.000 0.750 22 E HN 0.798 nan 8.360 nan 0.000 0.452 23 E N 0.555 120.747 120.200 -0.014 0.000 2.070 23 E HA -0.244 4.107 4.350 0.002 0.000 0.197 23 E C 1.981 178.578 176.600 -0.004 0.000 1.004 23 E CA 1.292 57.685 56.400 -0.012 0.000 0.805 23 E CB -0.149 29.543 29.700 -0.014 0.000 0.744 23 E HN 0.244 nan 8.360 nan 0.000 0.451 24 I N 0.650 121.220 120.570 0.000 0.000 2.163 24 I HA -0.218 3.953 4.170 0.002 0.000 0.243 24 I C 2.513 178.643 176.117 0.020 0.000 1.085 24 I CA 1.389 62.696 61.300 0.013 0.000 1.347 24 I CB -0.492 37.507 38.000 -0.002 0.000 1.044 24 I HN 0.268 nan 8.210 nan 0.000 0.408 25 G N 0.165 108.977 108.800 0.021 0.000 2.433 25 G HA2 -0.253 3.708 3.960 0.002 0.000 0.216 25 G HA3 -0.253 3.708 3.960 0.002 0.000 0.216 25 G C 1.856 176.776 174.900 0.033 0.000 1.186 25 G CA 0.846 45.970 45.100 0.041 0.000 0.779 25 G HN 0.494 nan 8.290 nan 0.000 0.543 26 A N 1.256 124.084 122.820 0.012 0.000 1.873 26 A HA -0.141 4.180 4.320 0.002 0.000 0.218 26 A C 2.121 179.711 177.584 0.009 0.000 1.193 26 A CA 2.394 54.432 52.037 0.001 0.000 0.629 26 A CB -0.650 18.337 19.000 -0.021 0.000 0.826 26 A HN 0.310 nan 8.150 nan 0.000 0.447 27 D N -0.245 120.159 120.400 0.006 0.000 2.117 27 D HA 0.007 4.648 4.640 0.002 0.000 0.198 27 D C 2.240 178.550 176.300 0.018 0.000 0.982 27 D CA 1.549 55.553 54.000 0.006 0.000 0.828 27 D CB -0.499 40.298 40.800 -0.004 0.000 0.967 27 D HN 0.429 nan 8.370 nan 0.000 0.464 28 A N 0.526 123.361 122.820 0.024 0.000 1.908 28 A HA -0.147 4.174 4.320 0.002 0.000 0.218 28 A C 2.116 179.731 177.584 0.051 0.000 1.181 28 A CA 1.072 53.126 52.037 0.029 0.000 0.627 28 A CB -0.723 18.294 19.000 0.029 0.000 0.818 28 A HN 0.251 nan 8.150 nan 0.000 0.445 29 L N 0.024 121.284 121.223 0.063 0.000 2.056 29 L HA 0.027 4.368 4.340 0.002 0.000 0.207 29 L C 2.415 179.326 176.870 0.069 0.000 1.078 29 L CA 2.165 57.053 54.840 0.079 0.000 0.749 29 L CB -1.091 41.039 42.059 0.118 0.000 0.901 29 L HN 0.305 nan 8.230 nan 0.000 0.433 30 G N -0.650 108.185 108.800 0.057 0.000 2.446 30 G HA2 -0.292 3.669 3.960 0.002 0.000 0.217 30 G HA3 -0.292 3.669 3.960 0.002 0.000 0.217 30 G C 1.739 176.672 174.900 0.057 0.000 1.168 30 G CA 0.927 46.058 45.100 0.051 0.000 0.771 30 G HN 0.392 nan 8.290 nan 0.000 0.551 31 R N -0.580 119.953 120.500 0.055 0.000 2.080 31 R HA -0.031 4.310 4.340 0.002 0.000 0.236 31 R C 2.633 179.017 176.300 0.140 0.000 1.137 31 R CA 1.689 57.833 56.100 0.073 0.000 0.943 31 R CB -0.504 29.832 30.300 0.059 0.000 0.846 31 R HN 0.432 nan 8.270 nan 0.000 0.431 32 M N 0.970 120.667 119.600 0.161 0.000 2.082 32 M HA -0.214 4.267 4.480 0.002 0.000 0.258 32 M C 2.004 178.441 176.300 0.228 0.000 1.069 32 M CA 1.793 57.240 55.300 0.245 0.000 1.102 32 M CB -0.097 32.595 32.600 0.153 0.000 1.336 32 M HN 0.137 nan 8.290 nan 0.000 0.404 33 L N -0.054 121.247 121.223 0.131 0.000 2.046 33 L HA -0.159 4.182 4.340 0.002 0.000 0.208 33 L C 2.745 179.668 176.870 0.088 0.000 1.077 33 L CA 1.313 56.217 54.840 0.106 0.000 0.747 33 L CB -1.009 41.091 42.059 0.068 0.000 0.896 33 L HN 0.429 nan 8.230 nan 0.000 0.432 34 A N -0.620 122.239 122.820 0.065 0.000 1.898 34 A HA -0.050 4.271 4.320 0.002 0.000 0.214 34 A C 2.254 179.824 177.584 -0.022 0.000 1.183 34 A CA 1.182 53.234 52.037 0.024 0.000 0.622 34 A CB -0.543 18.466 19.000 0.014 0.000 0.824 34 A HN 0.172 nan 8.150 nan 0.000 0.444 35 V N -2.000 117.889 119.914 -0.042 0.000 2.591 35 V HA -0.098 4.023 4.120 0.002 0.000 0.249 35 V C 0.508 176.296 176.094 -0.510 0.000 1.053 35 V CA 1.023 63.157 62.300 -0.276 0.000 1.068 35 V CB -0.763 30.886 31.823 -0.290 0.000 0.689 35 V HN 0.606 nan 8.190 nan 0.000 0.462 36 Y N 0.310 120.637 120.300 0.046 0.000 2.562 36 Y HA 0.375 4.926 4.550 0.002 0.000 0.363 36 Y C -1.744 174.186 175.900 0.050 0.000 0.991 36 Y CA -2.306 55.822 58.100 0.046 0.000 1.121 36 Y CB 0.643 39.136 38.460 0.056 0.000 1.159 36 Y HN 0.147 nan 8.280 nan 0.000 0.651 37 P HA -0.228 nan 4.420 nan 0.000 0.228 37 P C 1.131 178.482 177.300 0.085 0.000 1.151 37 P CA 1.178 64.328 63.100 0.082 0.000 0.770 37 P CB 0.302 32.022 31.700 0.033 0.000 0.786 38 Q N 1.084 120.945 119.800 0.101 0.000 2.248 38 Q HA -0.161 4.180 4.340 0.002 0.000 0.208 38 Q C 1.646 177.715 176.000 0.115 0.000 0.984 38 Q CA 2.349 58.200 55.803 0.080 0.000 0.875 38 Q CB -1.478 27.310 28.738 0.084 0.000 0.910 38 Q HN 0.259 nan 8.270 nan 0.000 0.433 39 T N -2.215 112.455 114.554 0.193 0.000 3.085 39 T HA 0.059 4.411 4.350 0.002 0.000 0.263 39 T C 1.423 176.316 174.700 0.321 0.000 1.127 39 T CA 0.733 63.022 62.100 0.315 0.000 1.103 39 T CB 0.006 69.058 68.868 0.306 0.000 0.921 39 T HN 0.326 nan 8.240 nan 0.000 0.510 40 K N 0.672 121.167 120.400 0.159 0.000 2.209 40 K HA -0.064 4.257 4.320 0.002 0.000 0.204 40 K C 2.520 179.102 176.600 -0.031 0.000 1.048 40 K CA 1.376 57.720 56.287 0.095 0.000 0.940 40 K CB -0.434 32.085 32.500 0.033 0.000 0.729 40 K HN 0.361 nan 8.250 nan 0.000 0.451 41 T N -0.167 114.299 114.554 -0.148 0.000 2.881 41 T HA -0.153 4.198 4.350 0.002 0.000 0.270 41 T C 1.340 175.745 174.700 -0.492 0.000 1.068 41 T CA 1.205 63.104 62.100 -0.336 0.000 1.131 41 T CB -0.157 68.453 68.868 -0.429 0.000 0.871 41 T HN 0.227 nan 8.240 nan 0.000 0.479 42 Y N -0.525 119.579 120.300 -0.326 0.000 2.516 42 Y HA 0.255 4.806 4.550 0.002 0.000 0.291 42 Y C 0.864 176.155 175.900 -1.016 0.000 1.131 42 Y CA 0.244 57.953 58.100 -0.651 0.000 1.281 42 Y CB 0.033 37.977 38.460 -0.860 0.000 1.013 42 Y HN 0.278 nan 8.280 nan 0.000 0.554 43 F N -1.735 117.880 119.950 -0.557 0.000 2.835 43 F HA 0.213 4.741 4.527 0.002 0.000 0.342 43 F C 1.388 176.471 175.800 -1.195 0.000 1.202 43 F CA -0.494 56.759 58.000 -1.244 0.000 1.240 43 F CB -0.168 37.959 39.000 -1.456 0.000 1.005 43 F HN -0.147 nan 8.300 nan 0.000 0.507 44 S N -1.761 113.515 115.700 -0.705 0.000 2.547 44 S HA -0.199 4.272 4.470 0.002 0.000 0.235 44 S C 1.521 175.975 174.600 -0.243 0.000 0.980 44 S CA 1.166 59.154 58.200 -0.354 0.000 0.941 44 S CB -1.004 62.069 63.200 -0.211 0.000 0.763 44 S HN 0.637 nan 8.310 nan 0.000 0.532 45 H N 0.161 119.201 119.070 -0.050 0.000 2.319 45 H HA 0.001 4.558 4.556 0.002 0.000 0.299 45 H C 0.170 175.637 175.328 0.231 0.000 1.092 45 H CA 0.687 56.781 56.048 0.077 0.000 1.302 45 H CB -0.870 28.958 29.762 0.110 0.000 1.373 45 H HN 0.412 nan 8.280 nan 0.000 0.497 46 W N 2.857 124.225 121.300 0.114 0.000 2.469 46 W HA 0.185 4.846 4.660 0.002 0.000 0.321 46 W C 1.103 177.650 176.519 0.048 0.000 1.415 46 W CA -0.763 56.642 57.345 0.101 0.000 1.308 46 W CB 0.116 29.629 29.460 0.089 0.000 1.368 46 W HN 0.295 nan 8.180 nan 0.000 0.546 47 K N 0.809 121.355 120.400 0.244 0.000 2.217 47 K HA -0.134 4.187 4.320 0.002 0.000 0.202 47 K C 0.057 176.734 176.600 0.129 0.000 1.051 47 K CA 0.949 57.324 56.287 0.146 0.000 0.952 47 K CB 0.217 32.777 32.500 0.100 0.000 0.736 47 K HN 0.217 nan 8.250 nan 0.000 0.453 48 D N 0.307 120.788 120.400 0.135 0.000 2.453 48 D HA 0.103 4.744 4.640 0.002 0.000 0.238 48 D C -0.277 176.090 176.300 0.112 0.000 1.088 48 D CA -0.328 53.724 54.000 0.087 0.000 0.854 48 D CB 1.257 42.078 40.800 0.035 0.000 1.076 48 D HN -0.158 nan 8.370 nan 0.000 0.533 49 L N 2.527 123.830 121.223 0.133 0.000 2.653 49 L HA 0.147 4.488 4.340 0.002 0.000 0.231 49 L C 1.011 177.933 176.870 0.088 0.000 1.153 49 L CA 0.047 54.991 54.840 0.173 0.000 0.933 49 L CB -0.597 41.569 42.059 0.177 0.000 1.175 49 L HN 0.328 nan 8.230 nan 0.000 0.473 50 S N 0.646 116.372 115.700 0.043 0.000 2.576 50 S HA 0.387 4.858 4.470 0.002 0.000 0.276 50 S C -2.404 172.194 174.600 -0.003 0.000 1.339 50 S CA -1.057 57.154 58.200 0.018 0.000 1.039 50 S CB 0.543 63.747 63.200 0.008 0.000 0.902 50 S HN 0.013 nan 8.310 nan 0.000 0.516 51 P HA 0.273 nan 4.420 nan 0.000 0.271 51 P C 1.081 178.362 177.300 -0.031 0.000 1.218 51 P CA 0.892 63.980 63.100 -0.020 0.000 0.780 51 P CB 0.341 32.035 31.700 -0.011 0.000 0.901 52 G N 1.259 110.031 108.800 -0.046 0.000 2.199 52 G HA2 -0.260 3.701 3.960 0.002 0.000 0.254 52 G HA3 -0.260 3.701 3.960 0.002 0.000 0.254 52 G C 0.366 175.232 174.900 -0.057 0.000 0.982 52 G CA 0.377 45.449 45.100 -0.046 0.000 0.632 52 G HN 0.918 nan 8.290 nan 0.000 0.529 53 S N 0.389 116.046 115.700 -0.071 0.000 2.572 53 S HA 0.677 5.148 4.470 0.002 0.000 0.279 53 S C 1.782 176.299 174.600 -0.138 0.000 1.341 53 S CA 0.548 58.694 58.200 -0.090 0.000 1.043 53 S CB 1.688 64.834 63.200 -0.090 0.000 0.887 53 S HN 1.767 nan 8.310 nan 0.000 0.516 54 A N 3.905 126.651 122.820 -0.124 0.000 1.908 54 A HA 0.054 4.375 4.320 0.002 0.000 0.218 54 A C -0.418 177.028 177.584 -0.229 0.000 1.181 54 A CA 1.522 53.480 52.037 -0.133 0.000 0.627 54 A CB -2.069 16.878 19.000 -0.089 0.000 0.818 54 A HN 0.760 nan 8.150 nan 0.000 0.445 55 P HA -0.052 nan 4.420 nan 0.000 0.219 55 P C 1.517 178.261 177.300 -0.927 0.000 1.150 55 P CA 0.963 63.660 63.100 -0.672 0.000 0.814 55 P CB -0.053 31.044 31.700 -1.006 0.000 0.787 56 V N -0.050 119.395 119.914 -0.781 0.000 2.453 56 V HA -0.196 3.925 4.120 0.002 0.000 0.247 56 V C 2.135 178.080 176.094 -0.248 0.000 1.048 56 V CA 1.767 63.723 62.300 -0.574 0.000 1.049 56 V CB -1.216 30.448 31.823 -0.265 0.000 0.672 56 V HN 0.099 nan 8.190 nan 0.000 0.457 57 N N 0.459 119.042 118.700 -0.195 0.000 2.069 57 N HA -0.150 4.591 4.740 0.002 0.000 0.191 57 N C 1.836 177.302 175.510 -0.074 0.000 1.031 57 N CA 1.248 54.236 53.050 -0.103 0.000 0.852 57 N CB -0.295 38.140 38.487 -0.087 0.000 1.018 57 N HN 0.308 nan 8.380 nan 0.000 0.423 58 K N -0.007 120.335 120.400 -0.095 0.000 2.057 58 K HA -0.093 4.228 4.320 0.002 0.000 0.206 58 K C 1.957 178.588 176.600 0.052 0.000 1.050 58 K CA 0.992 57.264 56.287 -0.024 0.000 0.935 58 K CB -0.850 31.635 32.500 -0.024 0.000 0.715 58 K HN 0.421 nan 8.250 nan 0.000 0.439 59 H N -0.009 119.037 119.070 -0.040 0.000 2.462 59 H HA 0.039 4.596 4.556 0.002 0.000 0.292 59 H C 1.805 177.208 175.328 0.126 0.000 1.049 59 H CA 1.562 57.683 56.048 0.121 0.000 1.334 59 H CB -0.196 29.752 29.762 0.309 0.000 1.404 59 H HN 0.229 nan 8.280 nan 0.000 0.544 60 G N 0.632 109.448 108.800 0.027 0.000 2.418 60 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 60 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 60 G C 1.570 176.466 174.900 -0.007 0.000 1.158 60 G CA 0.693 45.793 45.100 -0.001 0.000 0.771 60 G HN 0.380 nan 8.290 nan 0.000 0.545 61 K N -0.135 120.266 120.400 0.001 0.000 2.074 61 K HA -0.111 4.210 4.320 0.002 0.000 0.209 61 K C 2.722 179.336 176.600 0.024 0.000 1.048 61 K CA 1.737 58.034 56.287 0.017 0.000 0.926 61 K CB -0.461 32.050 32.500 0.018 0.000 0.713 61 K HN 0.228 nan 8.250 nan 0.000 0.444 62 T N 1.789 116.341 114.554 -0.003 0.000 2.746 62 T HA -0.082 4.269 4.350 0.002 0.000 0.267 62 T C 1.873 176.569 174.700 -0.007 0.000 1.039 62 T CA 0.962 63.064 62.100 0.004 0.000 1.142 62 T CB -0.070 68.809 68.868 0.019 0.000 0.866 62 T HN 0.061 nan 8.240 nan 0.000 0.444 63 I N 1.300 121.818 120.570 -0.086 0.000 2.179 63 I HA -0.104 4.067 4.170 0.002 0.000 0.242 63 I C 2.386 178.575 176.117 0.121 0.000 1.088 63 I CA 1.338 62.641 61.300 0.006 0.000 1.357 63 I CB -1.082 36.918 38.000 0.000 0.000 1.051 63 I HN 0.270 nan 8.210 nan 0.000 0.409 64 M N 0.595 120.280 119.600 0.142 0.000 2.159 64 M HA -0.101 4.380 4.480 0.002 0.000 0.263 64 M C 2.424 178.882 176.300 0.263 0.000 1.063 64 M CA 1.700 57.154 55.300 0.257 0.000 1.110 64 M CB -1.928 30.775 32.600 0.170 0.000 1.374 64 M HN 0.297 nan 8.290 nan 0.000 0.411 65 G N 0.016 108.911 108.800 0.158 0.000 2.440 65 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 65 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 65 G C 1.597 176.569 174.900 0.120 0.000 1.154 65 G CA 1.110 46.291 45.100 0.135 0.000 0.767 65 G HN 0.549 nan 8.290 nan 0.000 0.552 66 G N 0.775 109.639 108.800 0.106 0.000 2.440 66 G HA2 -0.153 3.808 3.960 0.002 0.000 0.218 66 G HA3 -0.153 3.808 3.960 0.002 0.000 0.218 66 G C 1.796 176.728 174.900 0.055 0.000 1.154 66 G CA 0.746 45.893 45.100 0.078 0.000 0.767 66 G HN 0.429 nan 8.290 nan 0.000 0.552 67 L N 0.166 121.451 121.223 0.103 0.000 2.109 67 L HA -0.038 4.303 4.340 0.002 0.000 0.207 67 L C 2.990 179.781 176.870 -0.132 0.000 1.086 67 L CA 0.239 55.091 54.840 0.020 0.000 0.760 67 L CB -0.361 41.807 42.059 0.181 0.000 0.910 67 L HN 0.086 nan 8.230 nan 0.000 0.437 68 V N -0.008 119.972 119.914 0.110 0.000 2.332 68 V HA -0.336 3.785 4.120 0.002 0.000 0.248 68 V C 2.217 178.306 176.094 -0.008 0.000 1.055 68 V CA 2.156 64.520 62.300 0.106 0.000 1.038 68 V CB -0.510 31.492 31.823 0.299 0.000 0.651 68 V HN 0.472 nan 8.190 nan 0.000 0.450 69 D N 0.369 120.781 120.400 0.020 0.000 2.116 69 D HA -0.197 4.444 4.640 0.002 0.000 0.193 69 D C 2.141 178.422 176.300 -0.032 0.000 0.998 69 D CA 1.821 55.822 54.000 0.001 0.000 0.836 69 D CB -0.228 40.582 40.800 0.017 0.000 0.951 69 D HN 0.376 nan 8.370 nan 0.000 0.449 70 A N -0.188 122.603 122.820 -0.048 0.000 1.908 70 A HA -0.143 4.178 4.320 0.002 0.000 0.218 70 A C 2.584 180.171 177.584 0.004 0.000 1.181 70 A CA 1.771 53.783 52.037 -0.041 0.000 0.627 70 A CB -0.878 18.066 19.000 -0.093 0.000 0.818 70 A HN 0.223 nan 8.150 nan 0.000 0.445 71 V N -0.155 119.690 119.914 -0.115 0.000 2.295 71 V HA -0.271 3.850 4.120 0.002 0.000 0.246 71 V C 3.044 179.055 176.094 -0.139 0.000 1.049 71 V CA 1.985 64.126 62.300 -0.266 0.000 1.024 71 V CB -1.238 30.248 31.823 -0.560 0.000 0.648 71 V HN 0.623 nan 8.190 nan 0.000 0.447 72 A N -0.903 121.865 122.820 -0.086 0.000 2.019 72 A HA -0.154 4.167 4.320 0.002 0.000 0.219 72 A C 2.151 179.713 177.584 -0.035 0.000 1.164 72 A CA 2.062 54.072 52.037 -0.045 0.000 0.644 72 A CB -0.328 18.660 19.000 -0.020 0.000 0.805 72 A HN 0.512 nan 8.150 nan 0.000 0.449 73 S N -1.029 114.652 115.700 -0.031 0.000 2.601 73 S HA 0.268 4.739 4.470 0.002 0.000 0.244 73 S C 1.065 175.656 174.600 -0.016 0.000 1.001 73 S CA -0.393 57.794 58.200 -0.022 0.000 0.984 73 S CB -0.129 63.058 63.200 -0.022 0.000 0.842 73 S HN 0.545 nan 8.310 nan 0.000 0.474 74 I N 1.605 122.168 120.570 -0.012 0.000 2.700 74 I HA -0.194 3.977 4.170 0.002 0.000 0.261 74 I C 1.088 177.205 176.117 -0.000 0.000 1.219 74 I CA 1.209 62.520 61.300 0.017 0.000 1.463 74 I CB 0.138 38.128 38.000 -0.015 0.000 1.092 74 I HN 0.155 nan 8.210 nan 0.000 0.452 75 D N 0.359 120.750 120.400 -0.014 0.000 2.277 75 D HA -0.071 4.570 4.640 0.002 0.000 0.208 75 D C 0.392 176.683 176.300 -0.015 0.000 0.962 75 D CA 1.031 55.022 54.000 -0.015 0.000 0.865 75 D CB 0.039 40.829 40.800 -0.017 0.000 0.939 75 D HN 0.291 nan 8.370 nan 0.000 0.510 76 D N -0.183 120.207 120.400 -0.018 0.000 2.527 76 D HA 0.105 4.746 4.640 0.002 0.000 0.242 76 D C 1.060 177.343 176.300 -0.029 0.000 1.285 76 D CA -0.208 53.779 54.000 -0.021 0.000 0.886 76 D CB 0.263 41.053 40.800 -0.016 0.000 1.402 76 D HN -0.091 nan 8.370 nan 0.000 0.528 77 L N 1.569 122.767 121.223 -0.043 0.000 2.093 77 L HA -0.117 4.224 4.340 0.002 0.000 0.208 77 L C 1.958 178.789 176.870 -0.065 0.000 1.085 77 L CA 0.684 55.484 54.840 -0.067 0.000 0.755 77 L CB -0.197 41.796 42.059 -0.111 0.000 0.904 77 L HN 0.237 nan 8.230 nan 0.000 0.435 78 N N 0.492 119.161 118.700 -0.052 0.000 2.036 78 N HA -0.203 4.538 4.740 0.002 0.000 0.195 78 N C 1.879 177.377 175.510 -0.021 0.000 1.037 78 N CA 1.815 54.843 53.050 -0.036 0.000 0.855 78 N CB -0.460 38.014 38.487 -0.023 0.000 1.033 78 N HN 0.333 nan 8.380 nan 0.000 0.423 79 A N 0.167 122.977 122.820 -0.016 0.000 1.902 79 A HA 0.011 4.332 4.320 0.002 0.000 0.217 79 A C 2.351 179.929 177.584 -0.009 0.000 1.181 79 A CA 1.933 53.966 52.037 -0.008 0.000 0.623 79 A CB -1.188 17.808 19.000 -0.007 0.000 0.818 79 A HN 0.383 nan 8.150 nan 0.000 0.443 80 G N -0.777 108.012 108.800 -0.018 0.000 2.443 80 G HA2 0.038 4.000 3.960 0.002 0.000 0.219 80 G HA3 0.038 4.000 3.960 0.002 0.000 0.219 80 G C 1.167 176.056 174.900 -0.017 0.000 1.131 80 G CA 0.842 45.932 45.100 -0.017 0.000 0.775 80 G HN 0.436 nan 8.290 nan 0.000 0.547 81 L N 0.383 121.588 121.223 -0.029 0.000 2.818 81 L HA 0.390 4.731 4.340 0.002 0.000 0.243 81 L C 1.982 178.852 176.870 0.001 0.000 1.185 81 L CA -0.320 54.503 54.840 -0.028 0.000 0.988 81 L CB 0.362 42.372 42.059 -0.082 0.000 1.292 81 L HN 0.134 nan 8.230 nan 0.000 0.519 82 L N 0.704 121.935 121.223 0.013 0.000 2.012 82 L HA -0.233 4.108 4.340 0.002 0.000 0.210 82 L C 2.711 179.617 176.870 0.060 0.000 1.073 82 L CA 1.894 56.756 54.840 0.036 0.000 0.748 82 L CB -0.039 42.038 42.059 0.029 0.000 0.891 82 L HN 0.367 nan 8.230 nan 0.000 0.431 83 A N -0.333 122.519 122.820 0.054 0.000 1.877 83 A HA -0.197 4.124 4.320 0.002 0.000 0.216 83 A C 2.197 179.843 177.584 0.104 0.000 1.186 83 A CA 1.878 53.956 52.037 0.069 0.000 0.620 83 A CB -0.874 18.159 19.000 0.055 0.000 0.822 83 A HN 0.503 nan 8.150 nan 0.000 0.443 84 L N -0.788 120.503 121.223 0.113 0.000 2.141 84 L HA -0.129 4.213 4.340 0.002 0.000 0.209 84 L C 2.928 179.962 176.870 0.274 0.000 1.094 84 L CA 1.309 56.270 54.840 0.201 0.000 0.763 84 L CB -0.315 41.837 42.059 0.154 0.000 0.908 84 L HN 0.525 nan 8.230 nan 0.000 0.437 85 S N -0.398 115.392 115.700 0.150 0.000 2.348 85 S HA -0.205 4.266 4.470 0.002 0.000 0.221 85 S C 1.943 176.657 174.600 0.190 0.000 1.033 85 S CA 1.252 59.554 58.200 0.171 0.000 1.010 85 S CB -0.104 63.161 63.200 0.109 0.000 0.891 85 S HN 0.344 nan 8.310 nan 0.000 0.442 86 E N 0.711 121.019 120.200 0.179 0.000 2.097 86 E HA -0.171 4.180 4.350 0.002 0.000 0.196 86 E C 2.092 178.816 176.600 0.206 0.000 1.000 86 E CA 1.251 57.798 56.400 0.247 0.000 0.804 86 E CB -0.620 29.193 29.700 0.188 0.000 0.740 86 E HN 0.501 nan 8.360 nan 0.000 0.454 87 L N 0.562 121.869 121.223 0.140 0.000 2.017 87 L HA -0.170 4.171 4.340 0.002 0.000 0.208 87 L C 2.043 178.887 176.870 -0.044 0.000 1.073 87 L CA 1.988 56.853 54.840 0.042 0.000 0.745 87 L CB -0.594 41.465 42.059 -0.001 0.000 0.894 87 L HN 0.107 nan 8.230 nan 0.000 0.432 88 H N -0.852 118.267 119.070 0.080 0.000 2.491 88 H HA 0.104 4.661 4.556 0.002 0.000 0.290 88 H C 2.065 177.342 175.328 -0.085 0.000 1.050 88 H CA 1.097 57.221 56.048 0.128 0.000 1.309 88 H CB -0.172 29.820 29.762 0.383 0.000 1.392 88 H HN 0.521 nan 8.280 nan 0.000 0.554 89 A N -0.140 122.435 122.820 -0.409 0.000 1.855 89 A HA -0.005 4.316 4.320 0.002 0.000 0.213 89 A C 1.457 178.456 177.584 -0.977 0.000 1.195 89 A CA 1.168 52.389 52.037 -1.359 0.000 0.610 89 A CB -0.308 17.580 19.000 -1.852 0.000 0.837 89 A HN 0.319 nan 8.150 nan 0.000 0.444 90 F N -1.141 118.687 119.950 -0.203 0.000 2.553 90 F HA 0.105 4.633 4.527 0.002 0.000 0.282 90 F C 2.529 178.280 175.800 -0.081 0.000 1.089 90 F CA 1.048 58.971 58.000 -0.128 0.000 1.411 90 F CB -0.400 38.538 39.000 -0.103 0.000 1.125 90 F HN 0.028 nan 8.300 nan 0.000 0.610 91 T N 1.801 116.406 114.554 0.085 0.000 2.735 91 T HA 0.096 4.447 4.350 0.002 0.000 0.256 91 T C 0.959 175.650 174.700 -0.015 0.000 1.042 91 T CA 0.803 62.919 62.100 0.027 0.000 1.147 91 T CB -0.399 68.474 68.868 0.007 0.000 0.865 91 T HN -0.117 nan 8.240 nan 0.000 0.421 92 L N 0.486 121.675 121.223 -0.056 0.000 2.454 92 L HA 0.591 4.932 4.340 0.002 0.000 0.256 92 L C 0.729 177.576 176.870 -0.038 0.000 1.136 92 L CA -0.793 54.020 54.840 -0.046 0.000 0.804 92 L CB 0.351 42.346 42.059 -0.107 0.000 1.181 92 L HN -0.072 nan 8.230 nan 0.000 0.469 93 R N 0.348 120.861 120.500 0.022 0.000 2.881 93 R HA 0.317 4.658 4.340 0.002 0.000 0.331 93 R C -1.365 175.015 176.300 0.133 0.000 1.207 93 R CA -0.317 55.788 56.100 0.008 0.000 1.265 93 R CB 0.113 30.410 30.300 -0.005 0.000 1.351 93 R HN 0.439 nan 8.270 nan 0.000 0.613 94 V N 1.843 121.803 119.914 0.077 0.000 2.584 94 V HA -0.089 4.032 4.120 0.002 0.000 0.303 94 V C 0.549 176.597 176.094 -0.077 0.000 1.035 94 V CA 0.402 62.597 62.300 -0.174 0.000 1.172 94 V CB 0.349 31.951 31.823 -0.368 0.000 0.896 94 V HN 0.466 nan 8.190 nan 0.000 0.486 95 D N 7.608 127.956 120.400 -0.086 0.000 2.363 95 D HA 0.100 4.741 4.640 0.002 0.000 0.263 95 D C -1.480 174.551 176.300 -0.447 0.000 1.258 95 D CA -1.854 52.064 54.000 -0.137 0.000 0.907 95 D CB 1.629 42.421 40.800 -0.012 0.000 1.107 95 D HN 0.288 nan 8.370 nan 0.000 0.495 96 P HA -0.081 nan 4.420 nan 0.000 0.226 96 P C 0.935 178.004 177.300 -0.385 0.000 1.146 96 P CA 0.795 63.472 63.100 -0.705 0.000 0.773 96 P CB 0.177 31.598 31.700 -0.465 0.000 0.772 97 A N 0.139 122.800 122.820 -0.266 0.000 2.032 97 A HA -0.255 4.066 4.320 0.002 0.000 0.221 97 A C 2.086 179.547 177.584 -0.206 0.000 1.165 97 A CA 1.733 53.666 52.037 -0.173 0.000 0.645 97 A CB -1.186 17.746 19.000 -0.114 0.000 0.807 97 A HN 0.199 nan 8.150 nan 0.000 0.453 98 N N -0.905 117.597 118.700 -0.330 0.000 2.331 98 N HA -0.073 4.668 4.740 0.002 0.000 0.180 98 N C 1.211 176.571 175.510 -0.250 0.000 1.019 98 N CA 1.034 53.900 53.050 -0.306 0.000 0.881 98 N CB -0.438 37.835 38.487 -0.357 0.000 0.972 98 N HN 0.483 nan 8.380 nan 0.000 0.435 99 F N 2.267 122.135 119.950 -0.137 0.000 2.095 99 F HA -0.124 4.404 4.527 0.002 0.000 0.298 99 F C 2.416 178.149 175.800 -0.111 0.000 1.104 99 F CA 0.885 58.806 58.000 -0.130 0.000 1.232 99 F CB -0.679 38.229 39.000 -0.152 0.000 0.987 99 F HN 0.028 nan 8.300 nan 0.000 0.475 100 K N 1.359 121.795 120.400 0.059 0.000 2.152 100 K HA -0.187 4.134 4.320 0.002 0.000 0.206 100 K C 1.988 178.543 176.600 -0.075 0.000 1.048 100 K CA 1.629 57.914 56.287 -0.004 0.000 0.933 100 K CB -0.633 31.846 32.500 -0.034 0.000 0.721 100 K HN 0.325 nan 8.250 nan 0.000 0.447 101 I N 0.984 121.460 120.570 -0.157 0.000 2.233 101 I HA -0.267 3.904 4.170 0.002 0.000 0.243 101 I C 2.458 178.472 176.117 -0.172 0.000 1.093 101 I CA 0.458 61.568 61.300 -0.316 0.000 1.380 101 I CB -0.293 37.424 38.000 -0.472 0.000 1.067 101 I HN 0.107 nan 8.210 nan 0.000 0.413 102 L N 0.603 121.780 121.223 -0.077 0.000 2.042 102 L HA -0.217 4.124 4.340 0.002 0.000 0.210 102 L C 2.605 179.414 176.870 -0.101 0.000 1.076 102 L CA 1.891 56.717 54.840 -0.025 0.000 0.749 102 L CB -0.774 41.319 42.059 0.056 0.000 0.893 102 L HN 0.106 nan 8.230 nan 0.000 0.432 103 S N -1.362 114.253 115.700 -0.141 0.000 2.359 103 S HA -0.300 4.171 4.470 0.002 0.000 0.224 103 S C 1.952 176.374 174.600 -0.297 0.000 1.035 103 S CA 1.565 59.537 58.200 -0.379 0.000 1.018 103 S CB -0.662 62.439 63.200 -0.165 0.000 0.876 103 S HN 0.763 nan 8.310 nan 0.000 0.448 104 H N 0.612 119.575 119.070 -0.178 0.000 2.321 104 H HA -0.073 4.484 4.556 0.002 0.000 0.300 104 H C 2.161 177.449 175.328 -0.068 0.000 1.087 104 H CA 1.781 57.778 56.048 -0.084 0.000 1.319 104 H CB -0.765 28.964 29.762 -0.054 0.000 1.379 104 H HN 0.385 nan 8.280 nan 0.000 0.501 105 C N -0.030 119.222 119.300 -0.080 0.000 2.422 105 C HA -0.066 4.395 4.460 0.002 0.000 0.279 105 C C 2.897 177.816 174.990 -0.118 0.000 1.305 105 C CA 0.936 59.901 59.018 -0.088 0.000 1.757 105 C CB -1.089 26.674 27.740 0.038 0.000 1.962 105 C HN 0.582 nan 8.230 nan 0.000 0.499 106 I N 0.503 120.982 120.570 -0.152 0.000 2.202 106 I HA -0.197 3.975 4.170 0.002 0.000 0.242 106 I C 2.434 178.505 176.117 -0.076 0.000 1.091 106 I CA 1.480 62.711 61.300 -0.115 0.000 1.368 106 I CB -0.408 37.471 38.000 -0.201 0.000 1.058 106 I HN 0.296 nan 8.210 nan 0.000 0.410 107 L N -0.147 120.994 121.223 -0.137 0.000 2.017 107 L HA -0.210 4.131 4.340 0.002 0.000 0.208 107 L C 2.626 179.406 176.870 -0.150 0.000 1.073 107 L CA 1.106 55.969 54.840 0.038 0.000 0.745 107 L CB -0.641 41.467 42.059 0.081 0.000 0.894 107 L HN 0.092 nan 8.230 nan 0.000 0.432 108 V N -0.277 119.465 119.914 -0.287 0.000 2.287 108 V HA -0.334 3.787 4.120 0.002 0.000 0.248 108 V C 2.487 178.459 176.094 -0.202 0.000 1.053 108 V CA 2.084 64.197 62.300 -0.313 0.000 1.027 108 V CB -0.534 31.089 31.823 -0.334 0.000 0.646 108 V HN 0.487 nan 8.190 nan 0.000 0.447 109 Q N 0.217 119.948 119.800 -0.115 0.000 2.061 109 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 109 Q C 2.013 178.012 176.000 -0.002 0.000 0.984 109 Q CA 2.041 57.815 55.803 -0.049 0.000 0.846 109 Q CB -0.558 28.172 28.738 -0.012 0.000 0.902 109 Q HN 0.613 nan 8.270 nan 0.000 0.421 110 L N -0.153 121.109 121.223 0.067 0.000 2.046 110 L HA -0.155 4.186 4.340 0.002 0.000 0.208 110 L C 2.443 179.435 176.870 0.203 0.000 1.077 110 L CA 1.047 56.044 54.840 0.262 0.000 0.747 110 L CB -0.794 41.496 42.059 0.384 0.000 0.896 110 L HN 0.373 nan 8.230 nan 0.000 0.432 111 A N 0.069 122.702 122.820 -0.312 0.000 1.978 111 A HA -0.176 4.145 4.320 0.002 0.000 0.220 111 A C 2.296 179.750 177.584 -0.217 0.000 1.170 111 A CA 1.853 53.512 52.037 -0.631 0.000 0.636 111 A CB -0.915 17.436 19.000 -1.082 0.000 0.810 111 A HN 0.369 nan 8.150 nan 0.000 0.448 112 V N -2.461 117.360 119.914 -0.156 0.000 2.759 112 V HA -0.091 4.030 4.120 0.002 0.000 0.256 112 V C 1.915 177.938 176.094 -0.119 0.000 1.080 112 V CA 2.552 64.783 62.300 -0.115 0.000 1.101 112 V CB -0.541 31.222 31.823 -0.099 0.000 0.698 112 V HN 0.542 nan 8.190 nan 0.000 0.477 113 K N -0.904 119.418 120.400 -0.129 0.000 2.350 113 K HA 0.324 4.645 4.320 0.002 0.000 0.196 113 K C 0.342 176.619 176.600 -0.539 0.000 1.084 113 K CA 0.131 56.196 56.287 -0.370 0.000 0.967 113 K CB 0.392 32.595 32.500 -0.494 0.000 0.950 113 K HN 0.504 nan 8.250 nan 0.000 0.512 114 F N 1.604 121.592 119.950 0.063 0.000 2.627 114 F HA 0.315 4.843 4.527 0.001 0.000 0.329 114 F C -1.979 173.953 175.800 0.220 0.000 1.378 114 F CA -1.993 56.080 58.000 0.122 0.000 1.134 114 F CB 1.417 40.499 39.000 0.136 0.000 1.229 114 F HN -0.021 nan 8.300 nan 0.000 0.537 115 P HA -0.167 nan 4.420 nan 0.000 0.220 115 P C 1.065 178.534 177.300 0.283 0.000 1.148 115 P CA 1.358 64.588 63.100 0.218 0.000 0.803 115 P CB 0.303 32.051 31.700 0.080 0.000 0.782 116 K N -0.367 120.171 120.400 0.230 0.000 2.283 116 K HA -0.079 4.242 4.320 0.002 0.000 0.202 116 K C 1.334 178.060 176.600 0.211 0.000 1.048 116 K CA 0.917 57.317 56.287 0.189 0.000 0.948 116 K CB -0.291 32.292 32.500 0.140 0.000 0.742 116 K HN 0.083 nan 8.250 nan 0.000 0.458 117 D N -0.277 120.293 120.400 0.283 0.000 2.349 117 D HA -0.022 4.619 4.640 0.002 0.000 0.224 117 D C -0.202 176.177 176.300 0.130 0.000 1.029 117 D CA 0.577 54.694 54.000 0.195 0.000 0.879 117 D CB 0.169 41.063 40.800 0.157 0.000 0.906 117 D HN 0.073 nan 8.370 nan 0.000 0.528 118 F N 1.324 121.395 119.950 0.203 0.000 2.899 118 F HA 0.098 4.626 4.527 0.001 0.000 0.308 118 F C 1.001 176.883 175.800 0.136 0.000 1.221 118 F CA -0.533 57.584 58.000 0.196 0.000 1.265 118 F CB -0.186 38.912 39.000 0.163 0.000 1.253 118 F HN -0.282 nan 8.300 nan 0.000 0.534 119 T N -2.379 112.263 114.554 0.146 0.000 2.860 119 T HA 0.117 4.468 4.350 0.002 0.000 0.299 119 T C -1.579 173.180 174.700 0.099 0.000 1.045 119 T CA -1.506 60.656 62.100 0.104 0.000 1.071 119 T CB 1.167 70.059 68.868 0.041 0.000 0.985 119 T HN -0.004 nan 8.240 nan 0.000 0.537 120 P HA -0.072 nan 4.420 nan 0.000 0.216 120 P C 1.329 178.621 177.300 -0.014 0.000 1.150 120 P CA 1.108 64.246 63.100 0.062 0.000 0.837 120 P CB 0.082 31.801 31.700 0.031 0.000 0.786 121 E N -0.843 119.331 120.200 -0.043 0.000 2.152 121 E HA -0.081 4.270 4.350 0.002 0.000 0.192 121 E C 1.828 178.324 176.600 -0.175 0.000 0.983 121 E CA 0.828 57.176 56.400 -0.085 0.000 0.818 121 E CB -0.282 29.379 29.700 -0.065 0.000 0.758 121 E HN 0.084 nan 8.360 nan 0.000 0.467 122 V N 0.189 119.954 119.914 -0.249 0.000 2.379 122 V HA -0.254 3.867 4.120 0.002 0.000 0.245 122 V C 2.265 177.779 176.094 -0.967 0.000 1.044 122 V CA 2.071 64.013 62.300 -0.597 0.000 1.036 122 V CB -0.897 30.559 31.823 -0.610 0.000 0.664 122 V HN 0.376 nan 8.190 nan 0.000 0.453 123 H N 0.139 118.845 119.070 -0.607 0.000 2.352 123 H HA -0.223 4.334 4.556 0.001 0.000 0.299 123 H C 2.259 177.518 175.328 -0.115 0.000 1.097 123 H CA 1.802 57.706 56.048 -0.241 0.000 1.311 123 H CB 0.113 29.953 29.762 0.130 0.000 1.377 123 H HN 0.346 nan 8.280 nan 0.000 0.504 124 L N 0.592 121.783 121.223 -0.054 0.000 2.012 124 L HA -0.185 4.156 4.340 0.002 0.000 0.210 124 L C 2.323 179.180 176.870 -0.022 0.000 1.073 124 L CA 2.043 56.849 54.840 -0.057 0.000 0.748 124 L CB -0.921 41.088 42.059 -0.083 0.000 0.891 124 L HN 0.177 nan 8.230 nan 0.000 0.431 125 S N -1.131 114.490 115.700 -0.133 0.000 2.368 125 S HA -0.174 4.297 4.470 0.002 0.000 0.225 125 S C 1.835 176.488 174.600 0.089 0.000 1.030 125 S CA 1.467 59.620 58.200 -0.078 0.000 0.999 125 S CB -0.579 62.526 63.200 -0.159 0.000 0.844 125 S HN 0.541 nan 8.310 nan 0.000 0.459 126 Y N 1.637 121.995 120.300 0.098 0.000 2.200 126 Y HA -0.057 4.494 4.550 0.002 0.000 0.290 126 Y C 2.385 178.483 175.900 0.330 0.000 1.137 126 Y CA 0.313 58.513 58.100 0.167 0.000 1.163 126 Y CB -1.261 37.323 38.460 0.207 0.000 0.988 126 Y HN 0.269 nan 8.280 nan 0.000 0.518 127 D N -0.066 120.635 120.400 0.503 0.000 2.144 127 D HA -0.128 4.513 4.640 0.002 0.000 0.200 127 D C 1.873 178.336 176.300 0.272 0.000 0.978 127 D CA 1.290 55.552 54.000 0.437 0.000 0.833 127 D CB 0.063 41.084 40.800 0.369 0.000 0.961 127 D HN 0.194 nan 8.370 nan 0.000 0.470 128 K N -0.722 119.790 120.400 0.186 0.000 2.057 128 K HA -0.131 4.190 4.320 0.002 0.000 0.207 128 K C 1.997 178.658 176.600 0.102 0.000 1.049 128 K CA 0.909 57.263 56.287 0.111 0.000 0.931 128 K CB -0.322 32.221 32.500 0.072 0.000 0.714 128 K HN 0.194 nan 8.250 nan 0.000 0.440 129 F N 1.071 120.988 119.950 -0.055 0.000 2.075 129 F HA -0.191 4.337 4.527 0.002 0.000 0.297 129 F C 1.742 177.405 175.800 -0.227 0.000 1.113 129 F CA 1.424 59.300 58.000 -0.208 0.000 1.218 129 F CB -0.375 38.404 39.000 -0.367 0.000 0.984 129 F HN -0.130 nan 8.300 nan 0.000 0.472 130 F N -0.044 119.856 119.950 -0.083 0.000 2.234 130 F HA -0.119 4.409 4.527 0.001 0.000 0.299 130 F C 2.988 178.679 175.800 -0.183 0.000 1.087 130 F CA 1.438 59.309 58.000 -0.214 0.000 1.340 130 F CB -1.394 37.615 39.000 0.015 0.000 1.031 130 F HN 0.087 nan 8.300 nan 0.000 0.500 131 S N -0.137 115.603 115.700 0.067 0.000 2.368 131 S HA -0.150 4.321 4.470 0.002 0.000 0.224 131 S C 2.338 176.891 174.600 -0.079 0.000 1.029 131 S CA 1.146 59.355 58.200 0.014 0.000 0.988 131 S CB -0.491 62.733 63.200 0.040 0.000 0.838 131 S HN 0.283 nan 8.310 nan 0.000 0.462 132 A N 0.721 123.463 122.820 -0.131 0.000 1.930 132 A HA 0.047 4.368 4.320 0.002 0.000 0.217 132 A C 2.302 179.726 177.584 -0.265 0.000 1.175 132 A CA 1.548 53.483 52.037 -0.169 0.000 0.627 132 A CB -0.914 18.003 19.000 -0.139 0.000 0.815 132 A HN 0.442 nan 8.150 nan 0.000 0.443 133 V N 0.005 119.665 119.914 -0.424 0.000 2.255 133 V HA -0.285 3.836 4.120 0.002 0.000 0.247 133 V C 3.091 178.967 176.094 -0.364 0.000 1.051 133 V CA 2.046 64.074 62.300 -0.453 0.000 1.018 133 V CB -1.349 30.120 31.823 -0.589 0.000 0.641 133 V HN 0.614 nan 8.190 nan 0.000 0.445 134 A N -0.157 122.493 122.820 -0.285 0.000 1.892 134 A HA -0.284 4.037 4.320 0.002 0.000 0.218 134 A C 2.372 179.779 177.584 -0.294 0.000 1.188 134 A CA 2.208 54.058 52.037 -0.312 0.000 0.631 134 A CB -0.587 18.369 19.000 -0.073 0.000 0.822 134 A HN 0.518 nan 8.150 nan 0.000 0.447 135 R N -0.823 119.568 120.500 -0.183 0.000 2.096 135 R HA -0.084 4.257 4.340 0.002 0.000 0.235 135 R C 2.494 178.704 176.300 -0.149 0.000 1.127 135 R CA 1.160 57.180 56.100 -0.133 0.000 0.968 135 R CB -0.459 29.788 30.300 -0.089 0.000 0.861 135 R HN 0.542 nan 8.270 nan 0.000 0.440 136 A N 1.147 123.856 122.820 -0.185 0.000 1.902 136 A HA -0.116 4.205 4.320 0.002 0.000 0.217 136 A C 2.136 179.613 177.584 -0.178 0.000 1.181 136 A CA 1.114 53.057 52.037 -0.158 0.000 0.623 136 A CB -0.456 18.443 19.000 -0.168 0.000 0.818 136 A HN 0.184 nan 8.150 nan 0.000 0.443 137 L N -0.975 120.041 121.223 -0.345 0.000 2.201 137 L HA -0.110 4.231 4.340 0.002 0.000 0.212 137 L C 2.786 179.534 176.870 -0.204 0.000 1.105 137 L CA 0.804 55.379 54.840 -0.441 0.000 0.775 137 L CB -0.319 41.075 42.059 -1.108 0.000 0.913 137 L HN 0.427 nan 8.230 nan 0.000 0.440 138 A N -1.068 121.630 122.820 -0.205 0.000 2.169 138 A HA -0.072 4.249 4.320 0.002 0.000 0.212 138 A C 2.091 179.754 177.584 0.133 0.000 1.153 138 A CA 0.483 52.477 52.037 -0.071 0.000 0.756 138 A CB -0.164 18.757 19.000 -0.132 0.000 0.813 138 A HN 0.224 nan 8.150 nan 0.000 0.471 139 E N 0.712 120.968 120.200 0.093 0.000 2.118 139 E HA -0.146 4.205 4.350 0.002 0.000 0.195 139 E C 0.862 177.565 176.600 0.172 0.000 0.992 139 E CA 0.913 57.373 56.400 0.099 0.000 0.804 139 E CB -0.032 29.698 29.700 0.051 0.000 0.741 139 E HN 0.360 nan 8.360 nan 0.000 0.458 140 K N 0.087 120.628 120.400 0.235 0.000 2.437 140 K HA 0.031 4.352 4.320 0.002 0.000 0.198 140 K C 1.355 178.059 176.600 0.173 0.000 1.024 140 K CA -0.070 56.354 56.287 0.228 0.000 1.148 140 K CB -0.147 32.499 32.500 0.243 0.000 0.860 140 K HN 0.208 nan 8.250 nan 0.000 0.515 141 Y N 1.511 121.814 120.300 0.005 0.000 2.314 141 Y HA -0.124 4.427 4.550 0.002 0.000 0.293 141 Y C 1.270 177.174 175.900 0.007 0.000 1.129 141 Y CA 0.797 58.846 58.100 -0.085 0.000 1.201 141 Y CB 0.225 38.651 38.460 -0.056 0.000 0.999 141 Y HN 0.139 nan 8.280 nan 0.000 0.541 142 R N 0.000 120.620 120.500 0.200 0.000 2.786 142 R HA 0.000 4.341 4.340 0.002 0.000 0.208 142 R CA 0.000 56.191 56.100 0.151 0.000 0.921 142 R CB 0.000 30.372 30.300 0.119 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535