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 2vm1_1_C DATA FIRST_RESID 6 DATA SEQUENCE GAVIACHTKQ EFDTHMANGK DTGKLVIIDF TASWCGPCRV IAPVFAEYAK DATA SEQUENCE KFPGAIFLKV DVDELKDVAE AYNVEAMPTF LFIKDGEKVD SVVGGRKDDI DATA SEQUENCE HTKIVALMGS AST 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.817 174.900 -0.138 0.000 0.946 6 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 7 A N 0.054 122.807 122.820 -0.111 0.000 2.413 7 A HA 0.818 5.138 4.320 0.000 0.000 0.307 7 A C -0.354 177.163 177.584 -0.111 0.000 1.087 7 A CA -0.543 51.424 52.037 -0.117 0.000 0.750 7 A CB 1.915 20.873 19.000 -0.069 0.000 1.296 7 A HN 0.632 nan 8.150 nan 0.000 0.423 8 V N 2.132 121.981 119.914 -0.108 0.000 2.572 8 V HA 0.138 4.258 4.120 0.000 0.000 0.291 8 V C -0.026 176.056 176.094 -0.021 0.000 1.039 8 V CA 0.496 62.778 62.300 -0.030 0.000 1.055 8 V CB 0.581 32.436 31.823 0.053 0.000 0.969 8 V HN 0.587 nan 8.190 nan 0.000 0.482 9 I N 4.615 125.162 120.570 -0.039 0.000 2.307 9 I HA 0.464 4.634 4.170 0.000 0.000 0.289 9 I C 0.640 176.692 176.117 -0.109 0.000 1.021 9 I CA -0.252 60.974 61.300 -0.124 0.000 1.224 9 I CB 1.299 39.099 38.000 -0.333 0.000 1.376 9 I HN 0.668 nan 8.210 nan 0.000 0.470 10 A N 6.183 128.932 122.820 -0.117 0.000 2.404 10 A HA 0.315 4.635 4.320 0.000 0.000 0.273 10 A C -0.224 177.141 177.584 -0.364 0.000 1.144 10 A CA -0.210 51.673 52.037 -0.256 0.000 0.806 10 A CB -0.122 18.715 19.000 -0.271 0.000 1.080 10 A HN 0.820 nan 8.150 nan 0.000 0.509 11 C N 3.858 122.974 119.300 -0.307 0.000 2.203 11 C HA 0.383 4.843 4.460 0.000 0.000 0.325 11 C C 1.157 176.022 174.990 -0.207 0.000 1.156 11 C CA -0.532 58.408 59.018 -0.130 0.000 1.597 11 C CB -1.152 26.647 27.740 0.097 0.000 2.148 11 C HN 0.953 nan 8.230 nan 0.000 0.472 12 H N 0.845 119.950 119.070 0.059 0.000 2.563 12 H HA 0.079 4.635 4.556 0.000 0.000 0.264 12 H C 1.182 176.535 175.328 0.041 0.000 0.957 12 H CA 0.712 56.780 56.048 0.033 0.000 1.173 12 H CB 0.475 30.251 29.762 0.023 0.000 1.420 12 H HN 0.692 nan 8.280 nan 0.000 0.551 13 T N -2.917 111.728 114.554 0.151 0.000 2.906 13 T HA 0.264 4.614 4.350 0.000 0.000 0.295 13 T C 1.046 175.825 174.700 0.133 0.000 1.075 13 T CA -0.985 61.187 62.100 0.120 0.000 1.005 13 T CB 3.218 72.151 68.868 0.108 0.000 1.136 13 T HN -0.027 nan 8.240 nan 0.000 0.498 14 K N 0.214 120.684 120.400 0.117 0.000 2.152 14 K HA -0.182 4.138 4.320 0.000 0.000 0.206 14 K C 1.915 178.633 176.600 0.196 0.000 1.048 14 K CA 1.599 57.983 56.287 0.161 0.000 0.933 14 K CB -0.122 32.449 32.500 0.118 0.000 0.721 14 K HN 0.574 nan 8.250 nan 0.000 0.447 15 Q N 0.618 120.494 119.800 0.128 0.000 2.079 15 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 15 Q C 1.834 177.880 176.000 0.077 0.000 0.974 15 Q CA 1.769 57.626 55.803 0.090 0.000 0.840 15 Q CB -0.078 28.694 28.738 0.057 0.000 0.898 15 Q HN 0.419 nan 8.270 nan 0.000 0.430 16 E N -0.441 119.823 120.200 0.107 0.000 2.051 16 E HA -0.208 4.142 4.350 0.000 0.000 0.192 16 E C 1.634 178.339 176.600 0.175 0.000 0.991 16 E CA 0.931 57.398 56.400 0.111 0.000 0.799 16 E CB -0.177 29.620 29.700 0.163 0.000 0.748 16 E HN 0.332 nan 8.360 nan 0.000 0.449 17 F N 2.176 122.169 119.950 0.071 0.000 2.065 17 F HA -0.269 4.258 4.527 0.000 0.000 0.298 17 F C 1.839 177.676 175.800 0.061 0.000 1.112 17 F CA 2.193 60.231 58.000 0.064 0.000 1.212 17 F CB -0.352 38.670 39.000 0.037 0.000 0.975 17 F HN 0.045 nan 8.300 nan 0.000 0.476 18 D N -0.472 119.973 120.400 0.075 0.000 2.149 18 D HA -0.150 4.490 4.640 0.000 0.000 0.198 18 D C 2.324 178.551 176.300 -0.121 0.000 0.990 18 D CA 1.926 55.902 54.000 -0.040 0.000 0.839 18 D CB -0.742 40.109 40.800 0.084 0.000 0.948 18 D HN 0.321 nan 8.370 nan 0.000 0.460 19 T N 0.371 114.850 114.554 -0.126 0.000 2.674 19 T HA -0.145 4.205 4.350 0.000 0.000 0.265 19 T C 1.697 176.236 174.700 -0.268 0.000 1.039 19 T CA 1.048 63.022 62.100 -0.209 0.000 1.150 19 T CB -0.287 68.412 68.868 -0.282 0.000 0.864 19 T HN 0.307 nan 8.240 nan 0.000 0.427 20 H N 0.445 119.440 119.070 -0.125 0.000 2.389 20 H HA 0.088 4.644 4.556 0.000 0.000 0.299 20 H C 2.406 177.611 175.328 -0.205 0.000 1.081 20 H CA 0.996 56.958 56.048 -0.143 0.000 1.345 20 H CB -0.266 29.419 29.762 -0.130 0.000 1.393 20 H HN 0.268 nan 8.280 nan 0.000 0.520 21 M N 0.339 119.797 119.600 -0.237 0.000 2.086 21 M HA -0.099 4.381 4.480 0.000 0.000 0.261 21 M C 2.696 178.915 176.300 -0.135 0.000 1.067 21 M CA 1.196 56.332 55.300 -0.273 0.000 1.116 21 M CB -0.980 31.341 32.600 -0.466 0.000 1.348 21 M HN 0.219 nan 8.290 nan 0.000 0.407 22 A N 0.829 123.580 122.820 -0.114 0.000 1.908 22 A HA -0.216 4.104 4.320 0.000 0.000 0.218 22 A C 1.937 179.490 177.584 -0.052 0.000 1.181 22 A CA 2.027 54.025 52.037 -0.067 0.000 0.627 22 A CB -0.881 18.083 19.000 -0.061 0.000 0.818 22 A HN 0.490 nan 8.150 nan 0.000 0.445 23 N N 0.182 118.848 118.700 -0.056 0.000 2.061 23 N HA -0.143 4.597 4.740 0.000 0.000 0.193 23 N C 1.849 177.349 175.510 -0.016 0.000 1.030 23 N CA 1.717 54.750 53.050 -0.027 0.000 0.856 23 N CB -0.999 37.488 38.487 -0.000 0.000 1.023 23 N HN 0.480 nan 8.380 nan 0.000 0.424 24 G N 0.946 109.731 108.800 -0.024 0.000 2.421 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 24 G C 1.549 176.435 174.900 -0.022 0.000 1.171 24 G CA 1.009 46.093 45.100 -0.027 0.000 0.775 24 G HN 0.349 nan 8.290 nan 0.000 0.543 25 K N 0.194 120.578 120.400 -0.026 0.000 2.032 25 K HA -0.135 4.185 4.320 0.000 0.000 0.209 25 K C 2.012 178.607 176.600 -0.009 0.000 1.048 25 K CA 1.652 57.931 56.287 -0.014 0.000 0.927 25 K CB -0.139 32.354 32.500 -0.011 0.000 0.712 25 K HN 0.120 nan 8.250 nan 0.000 0.441 26 D N -0.233 120.160 120.400 -0.012 0.000 2.178 26 D HA -0.113 4.527 4.640 0.000 0.000 0.201 26 D C 1.593 177.890 176.300 -0.005 0.000 0.980 26 D CA 1.723 55.718 54.000 -0.008 0.000 0.842 26 D CB -0.074 40.719 40.800 -0.012 0.000 0.948 26 D HN 0.474 nan 8.370 nan 0.000 0.472 27 T N -3.763 110.789 114.554 -0.004 0.000 3.105 27 T HA 0.386 4.736 4.350 0.000 0.000 0.253 27 T C 1.465 176.166 174.700 0.001 0.000 1.047 27 T CA 0.343 62.444 62.100 0.001 0.000 0.944 27 T CB 0.507 69.378 68.868 0.005 0.000 1.016 27 T HN 0.156 nan 8.240 nan 0.000 0.544 28 G N 1.739 110.537 108.800 -0.002 0.000 2.221 28 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 28 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 28 G C -0.160 174.737 174.900 -0.004 0.000 1.041 28 G CA 0.147 45.245 45.100 -0.002 0.000 0.807 28 G HN 0.659 nan 8.290 nan 0.000 0.502 29 K N -0.803 119.592 120.400 -0.008 0.000 2.098 29 K HA 0.597 4.917 4.320 0.000 0.000 0.261 29 K C 0.423 177.005 176.600 -0.031 0.000 0.987 29 K CA -1.104 55.174 56.287 -0.015 0.000 0.916 29 K CB 1.500 33.993 32.500 -0.012 0.000 1.039 29 K HN 0.138 nan 8.250 nan 0.000 0.455 30 L N 2.751 123.946 121.223 -0.046 0.000 2.455 30 L HA 0.096 4.436 4.340 0.000 0.000 0.272 30 L C -0.982 175.811 176.870 -0.128 0.000 1.174 30 L CA 0.240 55.039 54.840 -0.068 0.000 0.869 30 L CB 0.763 42.771 42.059 -0.085 0.000 1.130 30 L HN 0.265 nan 8.230 nan 0.000 0.474 31 V N 6.745 126.583 119.914 -0.126 0.000 2.417 31 V HA 0.443 4.563 4.120 0.000 0.000 0.291 31 V C -0.167 175.773 176.094 -0.257 0.000 1.024 31 V CA -0.475 61.710 62.300 -0.191 0.000 0.861 31 V CB 1.479 33.216 31.823 -0.143 0.000 0.985 31 V HN 0.591 nan 8.190 nan 0.000 0.436 32 I N 5.943 126.273 120.570 -0.401 0.000 2.362 32 I HA 0.502 4.672 4.170 0.000 0.000 0.289 32 I C -0.309 175.723 176.117 -0.142 0.000 0.994 32 I CA -0.074 60.967 61.300 -0.433 0.000 1.158 32 I CB 1.484 39.127 38.000 -0.595 0.000 1.315 32 I HN 0.394 nan 8.210 nan 0.000 0.451 33 I N 4.724 125.171 120.570 -0.205 0.000 2.339 33 I HA 0.301 4.472 4.170 0.000 0.000 0.290 33 I C -0.423 175.404 176.117 -0.483 0.000 0.994 33 I CA -0.547 60.575 61.300 -0.298 0.000 1.191 33 I CB 1.355 39.071 38.000 -0.473 0.000 1.343 33 I HN 0.465 nan 8.210 nan 0.000 0.458 34 D N 6.920 126.916 120.400 -0.673 0.000 2.380 34 D HA 0.248 4.888 4.640 0.000 0.000 0.230 34 D C -0.983 174.838 176.300 -0.799 0.000 1.154 34 D CA -0.205 53.172 54.000 -1.037 0.000 0.859 34 D CB 0.424 40.450 40.800 -1.289 0.000 1.045 34 D HN 0.141 nan 8.370 nan 0.000 0.495 35 F N 2.670 122.280 119.950 -0.568 0.000 2.390 35 F HA 0.305 4.832 4.527 -0.000 0.000 0.361 35 F C 1.220 176.808 175.800 -0.354 0.000 1.124 35 F CA -0.129 57.650 58.000 -0.369 0.000 1.149 35 F CB 1.616 40.445 39.000 -0.285 0.000 1.160 35 F HN 0.134 nan 8.300 nan 0.000 0.501 36 T N 2.115 116.596 114.554 -0.121 0.000 2.716 36 T HA 0.901 5.251 4.350 0.000 0.000 0.286 36 T C -1.584 173.084 174.700 -0.054 0.000 1.052 36 T CA -0.624 61.404 62.100 -0.121 0.000 1.024 36 T CB 1.517 70.278 68.868 -0.179 0.000 1.349 36 T HN 0.665 nan 8.240 nan 0.000 0.525 37 A N 0.346 123.139 122.820 -0.046 0.000 2.549 37 A HA 0.612 4.932 4.320 0.000 0.000 0.297 37 A C 1.034 178.541 177.584 -0.128 0.000 1.061 37 A CA 0.195 52.210 52.037 -0.037 0.000 0.690 37 A CB 1.133 20.185 19.000 0.087 0.000 1.287 37 A HN 1.160 nan 8.150 nan 0.000 0.402 38 S N 0.117 115.620 115.700 -0.328 0.000 2.400 38 S HA -0.208 4.262 4.470 0.000 0.000 0.232 38 S C 1.135 175.482 174.600 -0.422 0.000 1.025 38 S CA 1.908 59.817 58.200 -0.486 0.000 0.993 38 S CB -0.667 62.060 63.200 -0.788 0.000 0.808 38 S HN 0.832 nan 8.310 nan 0.000 0.478 39 W N 0.808 122.109 121.300 0.001 0.000 2.800 39 W HA 0.365 5.025 4.660 0.000 0.000 0.249 39 W C 1.136 177.655 176.519 0.000 0.000 1.294 39 W CA -0.794 56.552 57.345 0.001 0.000 1.402 39 W CB -0.696 28.764 29.460 -0.000 0.000 1.126 39 W HN 0.270 nan 8.180 nan 0.000 0.652 40 C N 2.494 121.881 119.300 0.145 0.000 2.218 40 C HA 0.470 4.930 4.460 0.000 0.000 0.353 40 C C 2.142 177.169 174.990 0.063 0.000 1.070 40 C CA 0.130 59.209 59.018 0.102 0.000 1.497 40 C CB -1.288 26.493 27.740 0.068 0.000 1.951 40 C HN 0.564 nan 8.230 nan 0.000 0.493 41 G N 6.246 115.090 108.800 0.072 0.000 2.553 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 41 G C -0.361 174.564 174.900 0.042 0.000 1.195 41 G CA 1.191 46.322 45.100 0.052 0.000 0.779 41 G HN 0.601 nan 8.290 nan 0.000 0.577 42 P HA -0.085 nan 4.420 nan 0.000 0.217 42 P C 1.816 179.143 177.300 0.045 0.000 1.148 42 P CA 0.955 64.080 63.100 0.043 0.000 0.834 42 P CB -0.173 31.553 31.700 0.043 0.000 0.783 43 C N -1.417 117.906 119.300 0.038 0.000 2.432 43 C HA -0.006 4.454 4.460 0.000 0.000 0.282 43 C C 2.535 177.546 174.990 0.035 0.000 1.388 43 C CA 0.362 59.398 59.018 0.030 0.000 1.777 43 C CB -1.379 26.361 27.740 -0.000 0.000 1.882 43 C HN 0.214 nan 8.230 nan 0.000 0.520 44 R N 0.447 120.965 120.500 0.030 0.000 2.115 44 R HA -0.028 4.312 4.340 0.000 0.000 0.230 44 R C 2.063 178.384 176.300 0.035 0.000 1.111 44 R CA 0.829 56.945 56.100 0.026 0.000 0.976 44 R CB -1.089 29.223 30.300 0.019 0.000 0.870 44 R HN 0.427 nan 8.270 nan 0.000 0.445 45 V N 1.262 121.201 119.914 0.041 0.000 2.332 45 V HA -0.232 3.888 4.120 0.000 0.000 0.248 45 V C 2.210 178.332 176.094 0.047 0.000 1.055 45 V CA 1.665 63.989 62.300 0.039 0.000 1.038 45 V CB -0.430 31.418 31.823 0.041 0.000 0.651 45 V HN 0.136 nan 8.190 nan 0.000 0.450 46 I N 0.030 120.647 120.570 0.079 0.000 2.876 46 I HA 0.081 4.251 4.170 0.000 0.000 0.264 46 I C 2.289 178.480 176.117 0.124 0.000 1.204 46 I CA 0.991 62.355 61.300 0.107 0.000 1.485 46 I CB -0.503 37.622 38.000 0.208 0.000 1.103 46 I HN 0.146 nan 8.210 nan 0.000 0.446 47 A N 1.801 124.685 122.820 0.108 0.000 1.869 47 A HA -0.184 4.136 4.320 0.000 0.000 0.218 47 A C 0.081 177.728 177.584 0.105 0.000 1.203 47 A CA 2.448 54.555 52.037 0.116 0.000 0.638 47 A CB -2.332 16.705 19.000 0.062 0.000 0.831 47 A HN 0.377 nan 8.150 nan 0.000 0.450 48 P HA -0.055 nan 4.420 nan 0.000 0.218 48 P C 1.558 178.818 177.300 -0.067 0.000 1.149 48 P CA 1.207 64.302 63.100 -0.009 0.000 0.817 48 P CB -0.193 31.494 31.700 -0.020 0.000 0.785 49 V N -0.799 119.057 119.914 -0.098 0.000 2.295 49 V HA -0.238 3.882 4.120 0.000 0.000 0.246 49 V C 2.209 178.060 176.094 -0.405 0.000 1.049 49 V CA 1.674 63.788 62.300 -0.311 0.000 1.024 49 V CB -1.421 30.224 31.823 -0.297 0.000 0.648 49 V HN -0.005 nan 8.190 nan 0.000 0.447 50 F N 1.495 121.304 119.950 -0.236 0.000 2.126 50 F HA -0.175 4.352 4.527 0.000 0.000 0.299 50 F C 2.313 178.060 175.800 -0.089 0.000 1.096 50 F CA 1.292 59.268 58.000 -0.039 0.000 1.255 50 F CB -0.642 38.470 39.000 0.187 0.000 0.997 50 F HN 0.074 nan 8.300 nan 0.000 0.479 51 A N -0.356 122.438 122.820 -0.044 0.000 1.902 51 A HA -0.241 4.079 4.320 0.000 0.000 0.217 51 A C 2.269 179.711 177.584 -0.236 0.000 1.181 51 A CA 1.753 53.694 52.037 -0.161 0.000 0.623 51 A CB -1.005 17.961 19.000 -0.057 0.000 0.818 51 A HN 0.543 nan 8.150 nan 0.000 0.443 52 E N -1.044 119.036 120.200 -0.200 0.000 2.077 52 E HA -0.214 4.136 4.350 0.000 0.000 0.193 52 E C 1.784 178.338 176.600 -0.076 0.000 0.989 52 E CA 1.369 57.680 56.400 -0.149 0.000 0.800 52 E CB -0.287 29.326 29.700 -0.144 0.000 0.746 52 E HN 0.831 nan 8.360 nan 0.000 0.452 53 Y N -0.082 120.115 120.300 -0.172 0.000 2.242 53 Y HA -0.161 4.389 4.550 0.001 0.000 0.291 53 Y C 2.565 178.074 175.900 -0.651 0.000 1.137 53 Y CA 0.095 58.129 58.100 -0.111 0.000 1.181 53 Y CB -0.109 38.449 38.460 0.164 0.000 0.989 53 Y HN 0.197 nan 8.280 nan 0.000 0.527 54 A N 0.848 122.953 122.820 -1.193 0.000 1.917 54 A HA -0.254 4.067 4.320 0.000 0.000 0.219 54 A C 2.072 179.294 177.584 -0.604 0.000 1.182 54 A CA 2.004 53.105 52.037 -1.560 0.000 0.633 54 A CB -0.502 17.853 19.000 -1.074 0.000 0.819 54 A HN 0.406 nan 8.150 nan 0.000 0.448 55 K N -0.692 119.485 120.400 -0.373 0.000 2.103 55 K HA -0.088 4.232 4.320 0.000 0.000 0.204 55 K C 2.166 178.641 176.600 -0.208 0.000 1.052 55 K CA 1.411 57.566 56.287 -0.220 0.000 0.945 55 K CB -0.105 32.296 32.500 -0.165 0.000 0.722 55 K HN 0.477 nan 8.250 nan 0.000 0.443 56 K N 0.220 120.464 120.400 -0.260 0.000 2.217 56 K HA -0.031 4.289 4.320 0.000 0.000 0.202 56 K C -0.191 176.031 176.600 -0.631 0.000 1.051 56 K CA 0.825 56.840 56.287 -0.453 0.000 0.952 56 K CB 0.280 32.438 32.500 -0.571 0.000 0.736 56 K HN -0.012 nan 8.250 nan 0.000 0.453 57 F N 1.090 121.004 119.950 -0.061 0.000 2.471 57 F HA 0.280 4.806 4.527 -0.000 0.000 0.318 57 F C -1.841 174.003 175.800 0.074 0.000 1.308 57 F CA -2.015 56.010 58.000 0.041 0.000 1.162 57 F CB 1.550 40.656 39.000 0.178 0.000 1.383 57 F HN -0.024 nan 8.300 nan 0.000 0.552 58 P HA -0.109 nan 4.420 nan 0.000 0.222 58 P C 1.621 178.995 177.300 0.124 0.000 1.147 58 P CA 1.057 64.208 63.100 0.086 0.000 0.790 58 P CB 0.249 31.962 31.700 0.020 0.000 0.780 59 G N -0.641 108.247 108.800 0.147 0.000 2.848 59 G HA2 0.227 4.187 3.960 0.000 0.000 0.208 59 G HA3 0.227 4.187 3.960 0.000 0.000 0.208 59 G C 0.599 175.566 174.900 0.111 0.000 1.152 59 G CA 0.426 45.595 45.100 0.114 0.000 0.789 59 G HN 0.528 nan 8.290 nan 0.000 0.531 60 A N -0.380 122.548 122.820 0.180 0.000 2.384 60 A HA 0.776 5.096 4.320 0.000 0.000 0.312 60 A C -0.788 176.871 177.584 0.125 0.000 1.113 60 A CA -0.761 51.325 52.037 0.081 0.000 0.779 60 A CB 1.330 20.311 19.000 -0.032 0.000 1.307 60 A HN 0.110 nan 8.150 nan 0.000 0.436 61 I N 1.098 121.637 120.570 -0.051 0.000 2.331 61 I HA 0.324 4.495 4.170 0.000 0.000 0.292 61 I C -1.325 174.694 176.117 -0.164 0.000 0.998 61 I CA -0.046 61.246 61.300 -0.014 0.000 1.267 61 I CB 0.908 38.880 38.000 -0.047 0.000 1.386 61 I HN 0.451 nan 8.210 nan 0.000 0.476 62 F N 6.958 126.830 119.950 -0.129 0.000 2.402 62 F HA 0.514 5.041 4.527 -0.000 0.000 0.355 62 F C -0.130 175.651 175.800 -0.032 0.000 1.123 62 F CA -0.491 57.420 58.000 -0.148 0.000 1.021 62 F CB 0.987 39.695 39.000 -0.488 0.000 1.160 62 F HN 0.127 nan 8.300 nan 0.000 0.451 63 L N 3.526 124.868 121.223 0.198 0.000 2.334 63 L HA 0.571 4.911 4.340 0.000 0.000 0.276 63 L C -0.364 176.564 176.870 0.097 0.000 1.014 63 L CA -1.001 53.884 54.840 0.075 0.000 0.815 63 L CB 2.295 44.341 42.059 -0.022 0.000 1.268 63 L HN 0.480 nan 8.230 nan 0.000 0.428 64 K N 2.026 122.419 120.400 -0.011 0.000 2.323 64 K HA 0.662 4.982 4.320 0.000 0.000 0.259 64 K C -1.644 174.806 176.600 -0.251 0.000 0.947 64 K CA -0.518 55.685 56.287 -0.139 0.000 0.819 64 K CB 2.024 34.494 32.500 -0.050 0.000 1.109 64 K HN 0.364 nan 8.250 nan 0.000 0.429 65 V N 3.871 123.553 119.914 -0.386 0.000 2.483 65 V HA 0.146 4.266 4.120 0.000 0.000 0.297 65 V C -0.610 175.357 176.094 -0.213 0.000 1.027 65 V CA -0.957 61.133 62.300 -0.351 0.000 0.855 65 V CB 1.596 33.071 31.823 -0.581 0.000 0.995 65 V HN 0.832 nan 8.190 nan 0.000 0.424 66 D N 3.459 123.790 120.400 -0.116 0.000 2.317 66 D HA 0.109 4.749 4.640 0.000 0.000 0.252 66 D C 1.219 177.527 176.300 0.014 0.000 1.174 66 D CA -0.150 53.820 54.000 -0.049 0.000 0.866 66 D CB 2.172 42.952 40.800 -0.033 0.000 1.127 66 D HN 0.458 nan 8.370 nan 0.000 0.467 67 V N 1.708 121.656 119.914 0.055 0.000 2.720 67 V HA -0.150 3.970 4.120 0.000 0.000 0.256 67 V C 1.249 177.384 176.094 0.068 0.000 1.082 67 V CA 1.306 63.656 62.300 0.084 0.000 1.101 67 V CB -0.193 31.672 31.823 0.070 0.000 0.693 67 V HN 0.382 nan 8.190 nan 0.000 0.479 68 D N 0.112 120.563 120.400 0.084 0.000 2.249 68 D HA -0.056 4.584 4.640 0.000 0.000 0.205 68 D C 2.089 178.440 176.300 0.084 0.000 0.962 68 D CA 1.394 55.460 54.000 0.110 0.000 0.860 68 D CB 0.291 41.215 40.800 0.206 0.000 0.955 68 D HN 0.745 nan 8.370 nan 0.000 0.505 69 E N 0.205 120.444 120.200 0.064 0.000 2.051 69 E HA 0.001 4.351 4.350 0.000 0.000 0.189 69 E C 0.530 177.158 176.600 0.046 0.000 0.979 69 E CA 0.364 56.800 56.400 0.061 0.000 0.803 69 E CB 0.276 30.020 29.700 0.074 0.000 0.761 69 E HN 0.120 nan 8.360 nan 0.000 0.451 70 L N 2.109 123.349 121.223 0.028 0.000 2.589 70 L HA 0.265 4.605 4.340 0.000 0.000 0.244 70 L C 0.886 177.766 176.870 0.016 0.000 1.159 70 L CA -0.274 54.571 54.840 0.008 0.000 1.074 70 L CB 0.668 42.699 42.059 -0.047 0.000 1.391 70 L HN 0.027 nan 8.230 nan 0.000 0.423 71 K N 0.621 121.035 120.400 0.023 0.000 2.152 71 K HA -0.188 4.132 4.320 0.000 0.000 0.206 71 K C 1.495 178.096 176.600 0.002 0.000 1.048 71 K CA 1.795 58.091 56.287 0.015 0.000 0.933 71 K CB 0.087 32.598 32.500 0.018 0.000 0.721 71 K HN 0.612 nan 8.250 nan 0.000 0.447 72 D N 0.699 121.103 120.400 0.006 0.000 2.097 72 D HA -0.144 4.496 4.640 0.000 0.000 0.195 72 D C 1.877 178.180 176.300 0.005 0.000 0.989 72 D CA 1.063 55.066 54.000 0.004 0.000 0.827 72 D CB -0.706 40.103 40.800 0.015 0.000 0.966 72 D HN -0.019 nan 8.370 nan 0.000 0.456 73 V N 1.265 121.177 119.914 -0.003 0.000 2.307 73 V HA -0.150 3.970 4.120 0.000 0.000 0.245 73 V C 2.826 178.970 176.094 0.083 0.000 1.045 73 V CA 1.736 64.042 62.300 0.011 0.000 1.024 73 V CB -1.064 30.596 31.823 -0.273 0.000 0.651 73 V HN 0.388 nan 8.190 nan 0.000 0.449 74 A N -0.185 122.645 122.820 0.016 0.000 1.892 74 A HA -0.337 3.983 4.320 0.000 0.000 0.218 74 A C 2.312 179.801 177.584 -0.159 0.000 1.188 74 A CA 2.384 54.324 52.037 -0.162 0.000 0.631 74 A CB -0.617 18.332 19.000 -0.085 0.000 0.822 74 A HN 0.638 nan 8.150 nan 0.000 0.447 75 E N -0.354 119.799 120.200 -0.078 0.000 2.072 75 E HA -0.098 4.253 4.350 0.000 0.000 0.191 75 E C 2.146 178.695 176.600 -0.086 0.000 0.985 75 E CA 0.947 57.301 56.400 -0.075 0.000 0.801 75 E CB -0.269 29.402 29.700 -0.048 0.000 0.750 75 E HN 0.536 nan 8.360 nan 0.000 0.452 76 A N 0.082 122.858 122.820 -0.073 0.000 1.978 76 A HA -0.175 4.145 4.320 0.000 0.000 0.220 76 A C 1.460 178.859 177.584 -0.309 0.000 1.170 76 A CA 1.249 53.189 52.037 -0.162 0.000 0.636 76 A CB -0.664 18.251 19.000 -0.142 0.000 0.810 76 A HN 0.442 nan 8.150 nan 0.000 0.448 77 Y N -0.552 119.664 120.300 -0.140 0.000 2.461 77 Y HA 0.140 4.690 4.550 0.000 0.000 0.277 77 Y C 0.405 176.179 175.900 -0.210 0.000 1.182 77 Y CA 0.146 58.143 58.100 -0.172 0.000 1.276 77 Y CB -0.565 37.748 38.460 -0.245 0.000 1.087 77 Y HN 0.509 nan 8.280 nan 0.000 0.519 78 N N -0.818 117.819 118.700 -0.104 0.000 2.725 78 N HA -0.176 4.564 4.740 0.000 0.000 0.251 78 N C -1.067 174.363 175.510 -0.132 0.000 1.031 78 N CA 0.150 53.141 53.050 -0.099 0.000 0.720 78 N CB -1.439 37.010 38.487 -0.063 0.000 0.930 78 N HN -0.044 nan 8.380 nan 0.000 0.543 79 V N 0.770 120.545 119.914 -0.230 0.000 2.529 79 V HA 0.007 4.127 4.120 0.000 0.000 0.292 79 V C 1.122 177.131 176.094 -0.143 0.000 1.028 79 V CA 0.751 62.890 62.300 -0.269 0.000 1.074 79 V CB 1.157 32.691 31.823 -0.482 0.000 0.958 79 V HN 0.281 nan 8.190 nan 0.000 0.481 80 E N 3.420 123.563 120.200 -0.094 0.000 2.968 80 E HA 0.542 4.892 4.350 0.000 0.000 0.202 80 E C -0.126 176.454 176.600 -0.033 0.000 0.979 80 E CA 0.135 56.502 56.400 -0.054 0.000 1.192 80 E CB 1.535 31.213 29.700 -0.037 0.000 1.059 80 E HN 0.763 nan 8.360 nan 0.000 0.470 81 A N 1.225 124.021 122.820 -0.040 0.000 2.608 81 A HA 0.759 5.079 4.320 0.000 0.000 0.292 81 A C -1.077 176.491 177.584 -0.026 0.000 1.066 81 A CA -0.866 51.161 52.037 -0.017 0.000 0.676 81 A CB 1.139 20.141 19.000 0.004 0.000 1.277 81 A HN 0.152 nan 8.150 nan 0.000 0.413 82 M N 1.006 120.599 119.600 -0.011 0.000 2.327 82 M HA 0.696 5.176 4.480 0.000 0.000 0.298 82 M C -2.964 173.331 176.300 -0.009 0.000 1.065 82 M CA -1.745 53.539 55.300 -0.026 0.000 0.916 82 M CB 2.139 34.733 32.600 -0.010 0.000 1.630 82 M HN 0.391 nan 8.290 nan 0.000 0.442 83 P HA 0.312 nan 4.420 nan 0.000 0.279 83 P C -0.965 176.225 177.300 -0.183 0.000 1.239 83 P CA -0.048 62.942 63.100 -0.182 0.000 0.789 83 P CB 1.192 32.749 31.700 -0.238 0.000 0.933 84 T N 3.197 117.599 114.554 -0.253 0.000 2.779 84 T HA 0.462 4.812 4.350 0.000 0.000 0.280 84 T C -0.441 174.061 174.700 -0.330 0.000 0.987 84 T CA -0.065 61.953 62.100 -0.136 0.000 0.966 84 T CB 0.099 68.942 68.868 -0.042 0.000 0.933 84 T HN 0.114 nan 8.240 nan 0.000 0.442 85 F N 3.328 123.314 119.950 0.061 0.000 2.385 85 F HA 0.496 5.023 4.527 0.000 0.000 0.360 85 F C 0.215 176.020 175.800 0.009 0.000 1.122 85 F CA -0.968 56.999 58.000 -0.055 0.000 1.090 85 F CB 0.701 39.662 39.000 -0.065 0.000 1.150 85 F HN 0.181 nan 8.300 nan 0.000 0.472 86 L N 3.952 125.205 121.223 0.049 0.000 2.325 86 L HA 0.519 4.859 4.340 0.000 0.000 0.278 86 L C -1.006 175.789 176.870 -0.126 0.000 1.023 86 L CA -0.782 54.128 54.840 0.116 0.000 0.811 86 L CB 1.490 43.667 42.059 0.197 0.000 1.249 86 L HN 0.409 nan 8.230 nan 0.000 0.431 87 F N 3.487 123.492 119.950 0.093 0.000 2.426 87 F HA 0.479 5.006 4.527 0.000 0.000 0.348 87 F C 0.048 175.868 175.800 0.033 0.000 1.124 87 F CA -0.626 57.394 58.000 0.033 0.000 1.008 87 F CB 1.405 40.413 39.000 0.013 0.000 1.139 87 F HN 0.102 nan 8.300 nan 0.000 0.452 88 I N 3.554 124.194 120.570 0.117 0.000 2.389 88 I HA 0.402 4.572 4.170 0.000 0.000 0.288 88 I C -0.486 175.665 176.117 0.056 0.000 0.999 88 I CA -0.922 60.432 61.300 0.090 0.000 1.129 88 I CB 1.544 39.570 38.000 0.042 0.000 1.288 88 I HN 0.422 nan 8.210 nan 0.000 0.444 89 K N 4.170 124.608 120.400 0.063 0.000 2.378 89 K HA 0.366 4.686 4.320 0.000 0.000 0.252 89 K C -0.222 176.398 176.600 0.033 0.000 0.931 89 K CA -0.211 56.097 56.287 0.035 0.000 0.794 89 K CB 1.003 33.521 32.500 0.030 0.000 1.181 89 K HN 0.504 nan 8.250 nan 0.000 0.425 90 D N 3.154 123.565 120.400 0.018 0.000 2.751 90 D HA -0.194 4.446 4.640 0.000 0.000 0.233 90 D C 0.638 176.953 176.300 0.026 0.000 1.149 90 D CA 2.377 56.388 54.000 0.017 0.000 0.682 90 D CB -1.085 39.725 40.800 0.016 0.000 1.068 90 D HN 0.953 nan 8.370 nan 0.000 0.429 91 G N -1.334 107.483 108.800 0.028 0.000 2.184 91 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 91 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 91 G C 0.031 174.984 174.900 0.089 0.000 0.975 91 G CA 0.610 45.736 45.100 0.043 0.000 0.642 91 G HN 0.493 nan 8.290 nan 0.000 0.536 92 E N 0.170 120.423 120.200 0.088 0.000 2.207 92 E HA 0.399 4.749 4.350 0.000 0.000 0.270 92 E C 0.050 176.738 176.600 0.147 0.000 0.927 92 E CA -0.927 55.542 56.400 0.115 0.000 0.799 92 E CB 1.489 31.234 29.700 0.075 0.000 1.172 92 E HN 0.327 nan 8.360 nan 0.000 0.404 93 K N 1.683 122.202 120.400 0.199 0.000 2.416 93 K HA 0.080 4.400 4.320 0.000 0.000 0.283 93 K C 0.706 177.396 176.600 0.149 0.000 1.037 93 K CA 0.118 56.534 56.287 0.216 0.000 0.995 93 K CB 0.351 33.013 32.500 0.271 0.000 0.938 93 K HN 0.370 nan 8.250 nan 0.000 0.475 94 V N -0.446 119.558 119.914 0.150 0.000 3.548 94 V HA 0.328 4.448 4.120 0.000 0.000 0.279 94 V C 0.089 176.234 176.094 0.085 0.000 1.446 94 V CA -0.021 62.338 62.300 0.098 0.000 1.023 94 V CB 0.433 32.297 31.823 0.067 0.000 0.820 94 V HN 0.734 nan 8.190 nan 0.000 0.438 95 D N -0.249 120.244 120.400 0.155 0.000 2.725 95 D HA 0.612 5.252 4.640 0.000 0.000 0.292 95 D C -1.399 175.087 176.300 0.310 0.000 1.288 95 D CA 0.764 54.832 54.000 0.113 0.000 0.784 95 D CB 2.287 43.014 40.800 -0.121 0.000 1.308 95 D HN 0.519 nan 8.370 nan 0.000 0.429 96 S N -0.699 115.157 115.700 0.260 0.000 2.547 96 S HA 0.732 5.202 4.470 0.000 0.000 0.270 96 S C -1.741 173.056 174.600 0.329 0.000 1.150 96 S CA -0.667 57.770 58.200 0.395 0.000 0.850 96 S CB 1.496 64.844 63.200 0.247 0.000 1.118 96 S HN 0.254 nan 8.310 nan 0.000 0.461 97 V N 1.588 121.774 119.914 0.453 0.000 2.638 97 V HA 0.609 4.729 4.120 0.000 0.000 0.306 97 V C -0.772 175.535 176.094 0.354 0.000 1.052 97 V CA -0.668 61.846 62.300 0.357 0.000 0.885 97 V CB 1.898 33.960 31.823 0.399 0.000 0.999 97 V HN 0.881 nan 8.190 nan 0.000 0.424 98 V N 4.188 124.243 119.914 0.234 0.000 2.398 98 V HA 0.929 5.049 4.120 0.000 0.000 0.286 98 V C 0.682 176.895 176.094 0.198 0.000 1.026 98 V CA 0.720 63.133 62.300 0.189 0.000 0.868 98 V CB 0.818 32.707 31.823 0.110 0.000 0.982 98 V HN 1.411 nan 8.190 nan 0.000 0.443 99 G N 4.092 113.026 108.800 0.222 0.000 2.710 99 G HA2 0.092 4.052 3.960 0.000 0.000 0.668 99 G HA3 0.092 4.052 3.960 0.000 0.000 0.668 99 G C 0.280 175.348 174.900 0.280 0.000 1.320 99 G CA -0.463 44.759 45.100 0.203 0.000 0.860 99 G HN 1.417 nan 8.290 nan 0.000 0.538 100 G N 0.050 108.967 108.800 0.196 0.000 3.458 100 G HA2 0.476 4.436 3.960 0.000 0.000 0.256 100 G HA3 0.476 4.436 3.960 0.000 0.000 0.256 100 G C 0.538 175.497 174.900 0.098 0.000 0.938 100 G CA -0.228 44.970 45.100 0.163 0.000 1.890 100 G HN 0.624 nan 8.290 nan 0.000 0.639 101 R N 1.193 121.748 120.500 0.092 0.000 2.593 101 R HA 0.155 4.495 4.340 0.000 0.000 0.282 101 R C 1.363 177.711 176.300 0.080 0.000 1.300 101 R CA -0.415 55.733 56.100 0.080 0.000 1.221 101 R CB 0.909 31.263 30.300 0.091 0.000 1.157 101 R HN 0.434 nan 8.270 nan 0.000 0.555 102 K N 1.888 122.344 120.400 0.093 0.000 2.020 102 K HA -0.265 4.055 4.320 0.000 0.000 0.212 102 K C 1.115 177.860 176.600 0.241 0.000 1.050 102 K CA 2.337 58.723 56.287 0.165 0.000 0.929 102 K CB 0.052 32.626 32.500 0.124 0.000 0.714 102 K HN 0.329 nan 8.250 nan 0.000 0.443 103 D N 0.089 120.578 120.400 0.147 0.000 2.144 103 D HA -0.134 4.506 4.640 0.000 0.000 0.200 103 D C 1.383 177.750 176.300 0.112 0.000 0.978 103 D CA 1.331 55.403 54.000 0.121 0.000 0.833 103 D CB 0.003 40.840 40.800 0.061 0.000 0.961 103 D HN 0.249 nan 8.370 nan 0.000 0.470 104 D N -0.196 120.256 120.400 0.086 0.000 2.104 104 D HA -0.143 4.497 4.640 0.000 0.000 0.194 104 D C 2.120 178.450 176.300 0.050 0.000 0.994 104 D CA 0.784 54.814 54.000 0.051 0.000 0.830 104 D CB -0.229 40.601 40.800 0.051 0.000 0.959 104 D HN 0.361 nan 8.370 nan 0.000 0.452 105 I N 0.183 120.828 120.570 0.125 0.000 2.179 105 I HA -0.257 3.913 4.170 0.000 0.000 0.242 105 I C 2.493 178.681 176.117 0.119 0.000 1.088 105 I CA 1.042 62.467 61.300 0.207 0.000 1.357 105 I CB -0.304 37.811 38.000 0.192 0.000 1.051 105 I HN 0.174 nan 8.210 nan 0.000 0.409 106 H N 1.017 120.066 119.070 -0.034 0.000 2.319 106 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 106 H C 2.177 177.385 175.328 -0.200 0.000 1.092 106 H CA 2.230 58.094 56.048 -0.306 0.000 1.302 106 H CB 0.015 29.614 29.762 -0.271 0.000 1.373 106 H HN 0.241 nan 8.280 nan 0.000 0.497 107 T N 1.188 115.762 114.554 0.033 0.000 2.684 107 T HA -0.120 4.230 4.350 0.000 0.000 0.267 107 T C 2.094 176.698 174.700 -0.160 0.000 1.036 107 T CA 1.510 63.594 62.100 -0.026 0.000 1.148 107 T CB -0.026 68.843 68.868 0.002 0.000 0.863 107 T HN 0.382 nan 8.240 nan 0.000 0.436 108 K N 0.517 120.784 120.400 -0.222 0.000 2.057 108 K HA -0.001 4.319 4.320 0.000 0.000 0.207 108 K C 2.251 178.650 176.600 -0.335 0.000 1.049 108 K CA 1.138 57.191 56.287 -0.389 0.000 0.931 108 K CB -0.375 31.639 32.500 -0.810 0.000 0.714 108 K HN 0.343 nan 8.250 nan 0.000 0.440 109 I N 0.675 121.081 120.570 -0.273 0.000 2.163 109 I HA -0.295 3.875 4.170 0.000 0.000 0.243 109 I C 2.224 178.065 176.117 -0.461 0.000 1.085 109 I CA 1.180 62.254 61.300 -0.376 0.000 1.347 109 I CB -0.331 37.239 38.000 -0.716 0.000 1.044 109 I HN -0.063 nan 8.210 nan 0.000 0.408 110 V N 0.978 120.610 119.914 -0.470 0.000 2.343 110 V HA -0.277 3.843 4.120 0.000 0.000 0.247 110 V C 2.696 178.691 176.094 -0.165 0.000 1.051 110 V CA 1.921 64.052 62.300 -0.283 0.000 1.036 110 V CB -1.086 30.634 31.823 -0.172 0.000 0.654 110 V HN 0.494 nan 8.190 nan 0.000 0.451 111 A N -0.201 122.523 122.820 -0.161 0.000 1.877 111 A HA -0.126 4.194 4.320 0.000 0.000 0.216 111 A C 2.164 179.681 177.584 -0.111 0.000 1.186 111 A CA 1.773 53.739 52.037 -0.119 0.000 0.620 111 A CB -0.486 18.436 19.000 -0.130 0.000 0.822 111 A HN 0.509 nan 8.150 nan 0.000 0.443 112 L N -1.309 119.832 121.223 -0.137 0.000 2.418 112 L HA 0.063 4.403 4.340 0.000 0.000 0.218 112 L C 2.484 179.311 176.870 -0.072 0.000 1.125 112 L CA 0.343 55.127 54.840 -0.094 0.000 0.835 112 L CB -0.235 41.776 42.059 -0.080 0.000 0.953 112 L HN 0.388 nan 8.230 nan 0.000 0.454 113 M N -0.660 118.881 119.600 -0.098 0.000 2.492 113 M HA 0.068 4.548 4.480 0.000 0.000 0.262 113 M C 1.454 177.733 176.300 -0.036 0.000 1.090 113 M CA 0.808 56.067 55.300 -0.069 0.000 1.110 113 M CB -0.250 32.297 32.600 -0.088 0.000 1.407 113 M HN 0.410 nan 8.290 nan 0.000 0.470 114 G N 1.033 109.809 108.800 -0.039 0.000 2.552 114 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 114 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 114 G C -0.274 174.621 174.900 -0.008 0.000 1.234 114 G CA -0.050 45.037 45.100 -0.022 0.000 0.944 114 G HN 0.680 nan 8.290 nan 0.000 0.568 115 S N -1.346 114.353 115.700 -0.001 0.000 2.570 115 S HA 0.861 5.331 4.470 0.000 0.000 0.270 115 S C -0.086 174.518 174.600 0.007 0.000 1.149 115 S CA 0.542 58.746 58.200 0.007 0.000 0.837 115 S CB 1.468 64.672 63.200 0.007 0.000 1.124 115 S HN 2.510 nan 8.310 nan 0.000 0.465 116 A N 1.836 124.662 122.820 0.011 0.000 2.531 116 A HA 0.548 4.868 4.320 0.000 0.000 0.236 116 A C 0.679 178.266 177.584 0.006 0.000 1.062 116 A CA -0.186 51.856 52.037 0.009 0.000 0.760 116 A CB -0.496 18.510 19.000 0.011 0.000 0.995 116 A HN 1.009 nan 8.150 nan 0.000 0.501 117 S N 0.770 116.473 115.700 0.005 0.000 2.558 117 S HA 0.361 4.831 4.470 0.000 0.000 0.291 117 S C 0.879 175.481 174.600 0.004 0.000 1.306 117 S CA 0.619 58.821 58.200 0.003 0.000 1.056 117 S CB 0.081 63.283 63.200 0.003 0.000 0.836 117 S HN 1.145 nan 8.310 nan 0.000 0.504 118 T N 0.000 114.556 114.554 0.003 0.000 3.816 118 T HA 0.000 4.350 4.350 0.000 0.000 0.228 118 T CA 0.000 62.102 62.100 0.003 0.000 1.349 118 T CB 0.000 68.870 68.868 0.003 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658