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 2vn2_1_D DATA FIRST_RESID 2 DATA SEQUENCE EKKKVAEWLA QGSIAVPKLL LGHYKQLGLG EGELVLLLHM QSFFEEGVLF DATA SEQUENCE PTPAELAERM TVSAAECMEM VRRLLQKGMI AIEEXXXXXX XXXEKYTLEP DATA SEQUENCE LWEKLVHHLY TQAAQQGEL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.491 176.600 -0.182 0.000 1.382 2 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 2 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 3 K N 1.646 121.970 120.400 -0.126 0.000 2.057 3 K HA -0.108 4.212 4.320 0.000 0.000 0.207 3 K C 2.133 178.636 176.600 -0.160 0.000 1.049 3 K CA 1.638 57.851 56.287 -0.123 0.000 0.931 3 K CB -0.110 32.345 32.500 -0.075 0.000 0.714 3 K HN -0.071 nan 8.250 nan 0.000 0.440 4 K N 1.293 121.604 120.400 -0.149 0.000 2.152 4 K HA -0.222 4.098 4.320 0.000 0.000 0.206 4 K C 1.979 178.428 176.600 -0.251 0.000 1.048 4 K CA 1.505 57.698 56.287 -0.156 0.000 0.933 4 K CB 0.079 32.509 32.500 -0.116 0.000 0.721 4 K HN -0.156 nan 8.250 nan 0.000 0.447 5 K N -0.068 120.111 120.400 -0.368 0.000 2.076 5 K HA -0.002 4.318 4.320 0.000 0.000 0.204 5 K C 1.691 177.659 176.600 -1.055 0.000 1.051 5 K CA 1.074 56.962 56.287 -0.665 0.000 0.949 5 K CB -0.107 31.980 32.500 -0.688 0.000 0.726 5 K HN -0.011 nan 8.250 nan 0.000 0.443 6 V N 1.043 120.498 119.914 -0.764 0.000 2.295 6 V HA -0.247 3.873 4.120 0.000 0.000 0.246 6 V C 2.298 178.246 176.094 -0.244 0.000 1.049 6 V CA 2.017 64.015 62.300 -0.503 0.000 1.024 6 V CB -0.877 30.831 31.823 -0.193 0.000 0.648 6 V HN 0.444 nan 8.190 nan 0.000 0.447 7 A N -0.311 122.384 122.820 -0.207 0.000 1.877 7 A HA -0.295 4.025 4.320 0.000 0.000 0.216 7 A C 2.300 179.832 177.584 -0.087 0.000 1.186 7 A CA 2.056 54.029 52.037 -0.106 0.000 0.620 7 A CB -0.612 18.328 19.000 -0.100 0.000 0.822 7 A HN 0.638 nan 8.150 nan 0.000 0.443 8 E N -1.035 119.069 120.200 -0.160 0.000 2.070 8 E HA -0.255 4.095 4.350 0.000 0.000 0.197 8 E C 1.798 178.431 176.600 0.055 0.000 1.004 8 E CA 1.755 58.100 56.400 -0.091 0.000 0.805 8 E CB -0.254 29.352 29.700 -0.158 0.000 0.744 8 E HN 0.783 nan 8.360 nan 0.000 0.451 9 W N 0.798 122.095 121.300 -0.004 0.000 2.388 9 W HA -0.102 4.558 4.660 0.000 0.000 0.294 9 W C 2.350 178.865 176.519 -0.006 0.000 1.212 9 W CA 0.278 57.619 57.345 -0.006 0.000 1.271 9 W CB -1.228 28.229 29.460 -0.005 0.000 1.126 9 W HN 0.227 nan 8.180 nan 0.000 0.535 10 L N 0.688 122.031 121.223 0.201 0.000 2.083 10 L HA -0.112 4.228 4.340 0.000 0.000 0.209 10 L C 2.165 179.083 176.870 0.080 0.000 1.083 10 L CA 1.845 56.755 54.840 0.116 0.000 0.752 10 L CB -0.512 41.588 42.059 0.068 0.000 0.899 10 L HN -0.091 nan 8.230 nan 0.000 0.433 11 A N -1.625 121.236 122.820 0.067 0.000 2.307 11 A HA 0.000 4.321 4.320 0.000 0.000 0.218 11 A C 1.825 179.442 177.584 0.055 0.000 1.228 11 A CA -0.084 51.982 52.037 0.047 0.000 0.857 11 A CB -0.116 18.900 19.000 0.026 0.000 0.897 11 A HN 0.470 nan 8.150 nan 0.000 0.495 12 Q N -0.091 119.756 119.800 0.078 0.000 2.167 12 Q HA 0.154 4.495 4.340 0.000 0.000 0.202 12 Q C 1.170 177.193 176.000 0.038 0.000 0.970 12 Q CA 1.049 56.891 55.803 0.065 0.000 0.855 12 Q CB -0.394 28.388 28.738 0.074 0.000 0.911 12 Q HN 0.931 nan 8.270 nan 0.000 0.438 13 G N 0.271 109.091 108.800 0.033 0.000 2.525 13 G HA2 -0.054 3.906 3.960 0.000 0.000 0.685 13 G HA3 -0.054 3.906 3.960 0.000 0.000 0.685 13 G C -0.760 174.147 174.900 0.011 0.000 1.290 13 G CA -0.341 44.771 45.100 0.021 0.000 0.915 13 G HN 0.371 nan 8.290 nan 0.000 0.548 14 S N -1.495 114.209 115.700 0.007 0.000 2.638 14 S HA 0.772 5.242 4.470 0.000 0.000 0.274 14 S C -0.892 173.707 174.600 -0.001 0.000 1.157 14 S CA -0.857 57.341 58.200 -0.003 0.000 0.826 14 S CB 2.133 65.331 63.200 -0.002 0.000 1.139 14 S HN 1.067 nan 8.310 nan 0.000 0.474 15 I N 1.642 122.205 120.570 -0.011 0.000 2.331 15 I HA 0.533 4.703 4.170 0.000 0.000 0.292 15 I C 0.406 176.529 176.117 0.010 0.000 0.998 15 I CA -0.218 61.081 61.300 -0.002 0.000 1.267 15 I CB 1.214 39.196 38.000 -0.030 0.000 1.386 15 I HN 0.899 nan 8.210 nan 0.000 0.476 16 A N 6.960 129.797 122.820 0.028 0.000 2.347 16 A HA 0.482 4.803 4.320 0.000 0.000 0.287 16 A C -0.292 177.327 177.584 0.058 0.000 1.199 16 A CA -0.319 51.737 52.037 0.031 0.000 0.851 16 A CB -0.028 18.985 19.000 0.023 0.000 1.118 16 A HN 0.462 nan 8.150 nan 0.000 0.525 17 V N 6.586 126.532 119.914 0.053 0.000 2.318 17 V HA 0.218 4.338 4.120 0.000 0.000 0.271 17 V C -1.953 174.205 176.094 0.106 0.000 1.030 17 V CA -1.293 61.059 62.300 0.087 0.000 0.844 17 V CB 0.639 32.484 31.823 0.038 0.000 1.015 17 V HN 0.833 nan 8.190 nan 0.000 0.460 18 P HA 0.073 nan 4.420 nan 0.000 0.264 18 P C 0.800 178.190 177.300 0.150 0.000 1.179 18 P CA 0.018 63.200 63.100 0.136 0.000 0.763 18 P CB 0.668 32.466 31.700 0.164 0.000 0.806 19 K N 1.277 121.747 120.400 0.117 0.000 2.209 19 K HA -0.099 4.221 4.320 0.000 0.000 0.204 19 K C 1.725 178.432 176.600 0.179 0.000 1.048 19 K CA 1.058 57.417 56.287 0.121 0.000 0.940 19 K CB -0.246 32.306 32.500 0.086 0.000 0.729 19 K HN 0.416 nan 8.250 nan 0.000 0.451 20 L N 0.276 121.625 121.223 0.211 0.000 2.109 20 L HA -0.151 4.189 4.340 0.000 0.000 0.207 20 L C 2.255 179.344 176.870 0.365 0.000 1.086 20 L CA 0.360 55.380 54.840 0.300 0.000 0.760 20 L CB -0.261 41.915 42.059 0.195 0.000 0.910 20 L HN 0.182 nan 8.230 nan 0.000 0.437 21 L N -0.198 121.214 121.223 0.315 0.000 1.988 21 L HA -0.201 4.139 4.340 0.000 0.000 0.207 21 L C 2.333 179.384 176.870 0.302 0.000 1.071 21 L CA 1.609 56.626 54.840 0.294 0.000 0.744 21 L CB -0.720 41.511 42.059 0.288 0.000 0.893 21 L HN 0.062 nan 8.230 nan 0.000 0.433 22 L N 0.325 121.696 121.223 0.247 0.000 2.051 22 L HA -0.156 4.184 4.340 0.000 0.000 0.214 22 L C 2.243 179.287 176.870 0.289 0.000 1.076 22 L CA 2.242 57.240 54.840 0.264 0.000 0.758 22 L CB -1.482 40.663 42.059 0.145 0.000 0.890 22 L HN 0.418 nan 8.230 nan 0.000 0.433 23 G N -3.173 105.721 108.800 0.156 0.000 2.744 23 G HA2 -0.129 3.831 3.960 0.000 0.000 0.211 23 G HA3 -0.129 3.831 3.960 0.000 0.000 0.211 23 G C 1.057 175.716 174.900 -0.402 0.000 1.143 23 G CA 0.567 45.605 45.100 -0.102 0.000 0.788 23 G HN 0.643 nan 8.290 nan 0.000 0.534 24 H N -2.026 117.060 119.070 0.026 0.000 3.650 24 H HA 0.024 4.580 4.556 0.000 0.000 0.260 24 H C 1.610 176.852 175.328 -0.142 0.000 1.194 24 H CA -0.040 55.969 56.048 -0.064 0.000 1.135 24 H CB 0.165 29.950 29.762 0.038 0.000 1.612 24 H HN 0.550 nan 8.280 nan 0.000 0.703 25 Y N 1.783 122.092 120.300 0.015 0.000 2.256 25 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 25 Y C 2.262 178.124 175.900 -0.063 0.000 1.155 25 Y CA 1.373 59.450 58.100 -0.038 0.000 1.203 25 Y CB -0.194 38.241 38.460 -0.042 0.000 0.980 25 Y HN -0.091 nan 8.280 nan 0.000 0.530 26 K N 0.815 120.802 120.400 -0.687 0.000 2.057 26 K HA -0.208 4.112 4.320 0.000 0.000 0.206 26 K C 1.899 178.368 176.600 -0.217 0.000 1.050 26 K CA 1.811 57.821 56.287 -0.462 0.000 0.935 26 K CB -0.192 31.981 32.500 -0.544 0.000 0.715 26 K HN 0.574 nan 8.250 nan 0.000 0.439 27 Q N 0.399 120.065 119.800 -0.224 0.000 2.364 27 Q HA -0.070 4.271 4.340 0.000 0.000 0.209 27 Q C 1.702 177.571 176.000 -0.219 0.000 0.977 27 Q CA 0.724 56.413 55.803 -0.191 0.000 0.885 27 Q CB 0.027 28.642 28.738 -0.204 0.000 0.941 27 Q HN 0.357 nan 8.270 nan 0.000 0.464 28 L N -0.541 120.572 121.223 -0.183 0.000 2.599 28 L HA 0.131 4.471 4.340 0.000 0.000 0.230 28 L C 0.996 177.839 176.870 -0.044 0.000 1.141 28 L CA 0.361 55.137 54.840 -0.105 0.000 0.877 28 L CB -0.110 41.912 42.059 -0.061 0.000 1.009 28 L HN 0.424 nan 8.230 nan 0.000 0.447 29 G N 0.710 109.484 108.800 -0.043 0.000 2.137 29 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 29 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 29 G C -0.026 174.882 174.900 0.014 0.000 1.002 29 G CA -0.250 44.842 45.100 -0.014 0.000 0.702 29 G HN 0.218 nan 8.290 nan 0.000 0.515 30 L N 0.574 121.832 121.223 0.057 0.000 2.325 30 L HA 0.698 5.038 4.340 0.000 0.000 0.279 30 L C 1.306 178.292 176.870 0.192 0.000 1.054 30 L CA -0.345 54.566 54.840 0.117 0.000 0.804 30 L CB 1.468 43.615 42.059 0.147 0.000 1.200 30 L HN 0.205 nan 8.230 nan 0.000 0.436 31 G N 0.857 109.724 108.800 0.111 0.000 2.547 31 G HA2 0.250 4.210 3.960 0.000 0.000 0.291 31 G HA3 0.250 4.210 3.960 0.000 0.000 0.291 31 G C 0.386 175.335 174.900 0.081 0.000 1.211 31 G CA -0.305 44.871 45.100 0.128 0.000 0.950 31 G HN 0.726 nan 8.290 nan 0.000 0.504 32 E N 0.135 120.380 120.200 0.075 0.000 2.085 32 E HA -0.082 4.268 4.350 0.000 0.000 0.194 32 E C 2.589 179.124 176.600 -0.108 0.000 0.994 32 E CA 1.646 57.994 56.400 -0.086 0.000 0.801 32 E CB -0.315 29.381 29.700 -0.008 0.000 0.743 32 E HN 0.522 nan 8.360 nan 0.000 0.453 33 G N 0.260 109.031 108.800 -0.050 0.000 2.422 33 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 33 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 33 G C 1.331 176.193 174.900 -0.064 0.000 1.140 33 G CA 0.656 45.728 45.100 -0.046 0.000 0.775 33 G HN 0.234 nan 8.290 nan 0.000 0.545 34 E N -0.475 119.683 120.200 -0.070 0.000 2.046 34 E HA -0.024 4.326 4.350 0.000 0.000 0.190 34 E C 2.335 178.854 176.600 -0.135 0.000 0.982 34 E CA 0.381 56.731 56.400 -0.083 0.000 0.800 34 E CB -0.170 29.495 29.700 -0.058 0.000 0.756 34 E HN 0.276 nan 8.360 nan 0.000 0.449 35 L N 1.008 122.110 121.223 -0.202 0.000 1.976 35 L HA -0.254 4.086 4.340 0.000 0.000 0.223 35 L C 2.271 178.995 176.870 -0.244 0.000 1.081 35 L CA 1.722 56.383 54.840 -0.299 0.000 0.784 35 L CB -0.691 41.009 42.059 -0.597 0.000 0.896 35 L HN -0.008 nan 8.230 nan 0.000 0.438 36 V N -0.368 119.413 119.914 -0.223 0.000 2.380 36 V HA -0.328 3.792 4.120 0.000 0.000 0.251 36 V C 2.541 178.514 176.094 -0.202 0.000 1.063 36 V CA 1.992 64.150 62.300 -0.235 0.000 1.055 36 V CB -0.715 31.001 31.823 -0.179 0.000 0.657 36 V HN 0.580 nan 8.190 nan 0.000 0.455 37 L N -0.660 120.514 121.223 -0.083 0.000 2.017 37 L HA -0.174 4.166 4.340 0.000 0.000 0.208 37 L C 2.384 179.202 176.870 -0.087 0.000 1.073 37 L CA 1.754 56.588 54.840 -0.010 0.000 0.745 37 L CB -0.180 41.851 42.059 -0.048 0.000 0.894 37 L HN 0.284 nan 8.230 nan 0.000 0.432 38 L N -0.363 120.774 121.223 -0.144 0.000 2.079 38 L HA -0.289 4.051 4.340 0.000 0.000 0.210 38 L C 2.612 179.380 176.870 -0.170 0.000 1.081 38 L CA 1.213 55.953 54.840 -0.167 0.000 0.752 38 L CB -0.569 41.386 42.059 -0.173 0.000 0.896 38 L HN 0.355 nan 8.230 nan 0.000 0.433 39 L N -1.129 119.979 121.223 -0.192 0.000 2.012 39 L HA -0.266 4.074 4.340 0.000 0.000 0.210 39 L C 2.519 179.265 176.870 -0.206 0.000 1.073 39 L CA 1.682 56.394 54.840 -0.213 0.000 0.748 39 L CB -1.024 40.860 42.059 -0.292 0.000 0.891 39 L HN 0.334 nan 8.230 nan 0.000 0.431 40 H N -1.040 117.964 119.070 -0.109 0.000 2.353 40 H HA -0.172 4.384 4.556 0.000 0.000 0.300 40 H C 2.441 177.747 175.328 -0.037 0.000 1.090 40 H CA 1.494 57.496 56.048 -0.076 0.000 1.327 40 H CB 0.004 29.768 29.762 0.003 0.000 1.383 40 H HN 0.179 nan 8.280 nan 0.000 0.508 41 M N 0.206 119.796 119.600 -0.017 0.000 2.082 41 M HA -0.282 4.198 4.480 0.000 0.000 0.258 41 M C 2.454 178.313 176.300 -0.735 0.000 1.069 41 M CA 1.718 56.841 55.300 -0.295 0.000 1.102 41 M CB 0.005 32.334 32.600 -0.450 0.000 1.336 41 M HN 0.191 nan 8.290 nan 0.000 0.404 42 Q N -0.309 119.152 119.800 -0.564 0.000 2.133 42 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 42 Q C 2.081 177.999 176.000 -0.136 0.000 0.991 42 Q CA 2.598 58.197 55.803 -0.340 0.000 0.867 42 Q CB -0.549 28.148 28.738 -0.069 0.000 0.911 42 Q HN 0.498 nan 8.270 nan 0.000 0.417 43 S N -1.455 114.168 115.700 -0.128 0.000 2.387 43 S HA -0.058 4.412 4.470 0.000 0.000 0.226 43 S C 1.632 176.169 174.600 -0.105 0.000 1.026 43 S CA 0.759 58.895 58.200 -0.107 0.000 0.972 43 S CB -0.411 62.692 63.200 -0.161 0.000 0.814 43 S HN 0.448 nan 8.310 nan 0.000 0.477 44 F N 1.295 121.226 119.950 -0.033 0.000 2.102 44 F HA 0.010 4.537 4.527 0.000 0.000 0.298 44 F C 2.008 177.934 175.800 0.210 0.000 1.105 44 F CA 1.207 59.244 58.000 0.061 0.000 1.239 44 F CB -0.763 38.268 39.000 0.052 0.000 0.991 44 F HN 0.233 nan 8.300 nan 0.000 0.474 45 F N 0.756 120.878 119.950 0.286 0.000 2.091 45 F HA -0.223 4.304 4.527 0.000 0.000 0.299 45 F C 2.362 178.247 175.800 0.142 0.000 1.103 45 F CA 1.326 59.449 58.000 0.205 0.000 1.228 45 F CB -1.606 37.501 39.000 0.178 0.000 0.984 45 F HN 0.135 nan 8.300 nan 0.000 0.477 46 E N -0.113 120.268 120.200 0.302 0.000 2.338 46 E HA -0.182 4.168 4.350 0.000 0.000 0.197 46 E C 1.178 177.854 176.600 0.126 0.000 1.007 46 E CA 1.073 57.577 56.400 0.173 0.000 0.849 46 E CB -0.349 29.420 29.700 0.115 0.000 0.774 46 E HN 0.604 nan 8.360 nan 0.000 0.506 47 E N -0.279 120.000 120.200 0.132 0.000 2.403 47 E HA 0.190 4.540 4.350 0.000 0.000 0.188 47 E C 0.967 177.663 176.600 0.159 0.000 1.056 47 E CA 0.263 56.733 56.400 0.116 0.000 0.892 47 E CB 0.478 30.226 29.700 0.079 0.000 1.049 47 E HN 0.232 nan 8.360 nan 0.000 0.465 48 G N 0.938 109.851 108.800 0.188 0.000 2.184 48 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 48 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 48 G C 0.342 175.369 174.900 0.212 0.000 0.975 48 G CA 0.238 45.441 45.100 0.170 0.000 0.642 48 G HN 0.246 nan 8.290 nan 0.000 0.536 49 V N 1.849 121.947 119.914 0.307 0.000 2.339 49 V HA 0.438 4.558 4.120 0.000 0.000 0.261 49 V C 1.548 177.903 176.094 0.435 0.000 1.058 49 V CA -0.017 62.485 62.300 0.337 0.000 0.897 49 V CB 1.011 33.096 31.823 0.437 0.000 1.052 49 V HN 0.301 nan 8.190 nan 0.000 0.480 50 L N 3.593 125.023 121.223 0.345 0.000 2.477 50 L HA 0.306 4.646 4.340 0.000 0.000 0.220 50 L C 0.846 178.021 176.870 0.509 0.000 1.106 50 L CA 0.713 55.776 54.840 0.372 0.000 0.851 50 L CB 0.066 42.188 42.059 0.104 0.000 0.994 50 L HN 0.493 nan 8.230 nan 0.000 0.462 51 F N 2.379 122.420 119.950 0.151 0.000 2.530 51 F HA 0.423 4.951 4.527 0.000 0.000 0.318 51 F C -2.254 173.592 175.800 0.076 0.000 1.356 51 F CA -3.546 54.499 58.000 0.075 0.000 1.135 51 F CB 0.082 39.031 39.000 -0.086 0.000 1.315 51 F HN -0.149 nan 8.300 nan 0.000 0.549 52 P HA 0.160 nan 4.420 nan 0.000 0.271 52 P C 0.099 177.204 177.300 -0.325 0.000 1.216 52 P CA 0.026 62.893 63.100 -0.388 0.000 0.776 52 P CB 0.700 31.775 31.700 -1.041 0.000 0.881 53 T N -0.077 114.291 114.554 -0.310 0.000 2.860 53 T HA 0.177 4.527 4.350 0.000 0.000 0.299 53 T C -1.759 172.814 174.700 -0.213 0.000 1.045 53 T CA -1.458 60.496 62.100 -0.243 0.000 1.071 53 T CB -0.101 68.667 68.868 -0.168 0.000 0.985 53 T HN 0.145 nan 8.240 nan 0.000 0.537 54 P HA -0.112 nan 4.420 nan 0.000 0.217 54 P C 1.501 178.736 177.300 -0.108 0.000 1.148 54 P CA 1.627 64.652 63.100 -0.125 0.000 0.834 54 P CB -0.215 31.431 31.700 -0.090 0.000 0.783 55 A N -0.705 122.056 122.820 -0.098 0.000 1.970 55 A HA -0.162 4.158 4.320 0.000 0.000 0.216 55 A C 2.106 179.645 177.584 -0.076 0.000 1.170 55 A CA 1.239 53.232 52.037 -0.074 0.000 0.645 55 A CB -0.883 18.084 19.000 -0.055 0.000 0.816 55 A HN 0.153 nan 8.150 nan 0.000 0.447 56 E N 0.002 120.133 120.200 -0.115 0.000 2.051 56 E HA -0.169 4.181 4.350 0.000 0.000 0.192 56 E C 1.891 178.448 176.600 -0.072 0.000 0.991 56 E CA 1.292 57.621 56.400 -0.118 0.000 0.799 56 E CB -0.314 29.197 29.700 -0.316 0.000 0.748 56 E HN 0.613 nan 8.360 nan 0.000 0.449 57 L N 0.507 121.638 121.223 -0.154 0.000 2.012 57 L HA -0.208 4.132 4.340 0.000 0.000 0.210 57 L C 2.498 179.300 176.870 -0.113 0.000 1.073 57 L CA 1.299 56.096 54.840 -0.072 0.000 0.748 57 L CB -0.388 41.606 42.059 -0.108 0.000 0.891 57 L HN 0.142 nan 8.230 nan 0.000 0.431 58 A N -0.755 122.009 122.820 -0.094 0.000 2.067 58 A HA -0.168 4.152 4.320 0.000 0.000 0.217 58 A C 2.137 179.670 177.584 -0.085 0.000 1.156 58 A CA 1.157 53.143 52.037 -0.085 0.000 0.683 58 A CB -0.341 18.622 19.000 -0.063 0.000 0.808 58 A HN 0.369 nan 8.150 nan 0.000 0.455 59 E N 0.235 120.391 120.200 -0.073 0.000 2.171 59 E HA -0.159 4.191 4.350 0.000 0.000 0.197 59 E C 1.739 178.287 176.600 -0.087 0.000 0.997 59 E CA 1.343 57.709 56.400 -0.057 0.000 0.810 59 E CB -0.109 29.580 29.700 -0.019 0.000 0.738 59 E HN 0.552 nan 8.360 nan 0.000 0.467 60 R N -1.171 119.225 120.500 -0.174 0.000 2.468 60 R HA 0.325 4.665 4.340 0.000 0.000 0.280 60 R C -0.215 175.950 176.300 -0.226 0.000 0.963 60 R CA -0.109 55.853 56.100 -0.231 0.000 1.083 60 R CB 0.431 30.505 30.300 -0.377 0.000 1.200 60 R HN 0.165 nan 8.270 nan 0.000 0.541 61 M N -1.704 117.805 119.600 -0.151 0.000 2.777 61 M HA 0.257 4.737 4.480 0.000 0.000 0.307 61 M C 1.163 177.450 176.300 -0.021 0.000 1.228 61 M CA -0.634 54.645 55.300 -0.035 0.000 0.871 61 M CB 1.628 34.222 32.600 -0.009 0.000 1.721 61 M HN -0.095 nan 8.290 nan 0.000 0.487 62 T N -1.951 112.602 114.554 -0.002 0.000 3.100 62 T HA 0.173 4.523 4.350 0.000 0.000 0.253 62 T C 0.540 175.232 174.700 -0.014 0.000 1.118 62 T CA -0.091 62.003 62.100 -0.009 0.000 1.058 62 T CB -0.775 68.090 68.868 -0.005 0.000 0.953 62 T HN 0.569 nan 8.240 nan 0.000 0.515 63 V N 1.206 121.111 119.914 -0.016 0.000 3.036 63 V HA 0.704 4.824 4.120 0.000 0.000 0.308 63 V C 0.418 176.497 176.094 -0.025 0.000 1.070 63 V CA -0.971 61.318 62.300 -0.019 0.000 1.056 63 V CB 1.003 32.815 31.823 -0.019 0.000 1.084 63 V HN 0.492 nan 8.190 nan 0.000 0.471 64 S N 2.493 118.179 115.700 -0.024 0.000 2.603 64 S HA 0.553 5.023 4.470 0.000 0.000 0.268 64 S C 1.408 175.989 174.600 -0.032 0.000 1.317 64 S CA -0.062 58.123 58.200 -0.026 0.000 1.012 64 S CB 1.059 64.247 63.200 -0.021 0.000 0.926 64 S HN 1.872 nan 8.310 nan 0.000 0.539 65 A N 2.381 125.180 122.820 -0.034 0.000 1.915 65 A HA -0.080 4.240 4.320 0.000 0.000 0.220 65 A C 2.437 179.999 177.584 -0.038 0.000 1.198 65 A CA 2.463 54.475 52.037 -0.041 0.000 0.647 65 A CB -1.803 17.174 19.000 -0.038 0.000 0.825 65 A HN 1.464 nan 8.150 nan 0.000 0.456 66 A N -0.633 122.169 122.820 -0.029 0.000 1.933 66 A HA -0.163 4.157 4.320 0.000 0.000 0.218 66 A C 2.046 179.615 177.584 -0.025 0.000 1.175 66 A CA 1.894 53.916 52.037 -0.025 0.000 0.628 66 A CB -0.521 18.468 19.000 -0.019 0.000 0.814 66 A HN 0.746 nan 8.150 nan 0.000 0.444 67 E N -0.905 119.280 120.200 -0.024 0.000 2.152 67 E HA -0.179 4.171 4.350 0.000 0.000 0.192 67 E C 1.915 178.498 176.600 -0.029 0.000 0.983 67 E CA 1.154 57.541 56.400 -0.023 0.000 0.818 67 E CB -0.363 29.325 29.700 -0.020 0.000 0.758 67 E HN 0.567 nan 8.360 nan 0.000 0.467 68 C N 0.464 119.742 119.300 -0.037 0.000 2.440 68 C HA -0.031 4.429 4.460 0.000 0.000 0.278 68 C C 2.699 177.656 174.990 -0.054 0.000 1.295 68 C CA 1.070 60.059 59.018 -0.049 0.000 1.738 68 C CB -0.933 26.771 27.740 -0.060 0.000 1.987 68 C HN 0.683 nan 8.230 nan 0.000 0.492 69 M N 0.488 120.060 119.600 -0.047 0.000 2.117 69 M HA -0.119 4.361 4.480 0.000 0.000 0.262 69 M C 2.144 178.428 176.300 -0.027 0.000 1.065 69 M CA 1.880 57.157 55.300 -0.038 0.000 1.114 69 M CB -0.413 32.168 32.600 -0.031 0.000 1.361 69 M HN 0.304 nan 8.290 nan 0.000 0.408 70 E N 0.575 120.761 120.200 -0.023 0.000 2.085 70 E HA -0.214 4.136 4.350 0.000 0.000 0.194 70 E C 1.914 178.501 176.600 -0.021 0.000 0.994 70 E CA 1.895 58.284 56.400 -0.017 0.000 0.801 70 E CB -0.543 29.149 29.700 -0.015 0.000 0.743 70 E HN 0.665 nan 8.360 nan 0.000 0.453 71 M N -0.069 119.513 119.600 -0.030 0.000 2.117 71 M HA -0.147 4.333 4.480 0.000 0.000 0.262 71 M C 2.425 178.695 176.300 -0.050 0.000 1.065 71 M CA 1.087 56.364 55.300 -0.038 0.000 1.114 71 M CB -0.440 32.134 32.600 -0.043 0.000 1.361 71 M HN -0.082 nan 8.290 nan 0.000 0.408 72 V N 0.208 120.084 119.914 -0.064 0.000 2.287 72 V HA -0.288 3.832 4.120 0.000 0.000 0.248 72 V C 2.452 178.537 176.094 -0.015 0.000 1.053 72 V CA 1.902 64.157 62.300 -0.074 0.000 1.027 72 V CB -0.822 30.943 31.823 -0.097 0.000 0.646 72 V HN 0.444 nan 8.190 nan 0.000 0.447 73 R N -0.306 120.195 120.500 0.002 0.000 2.112 73 R HA -0.242 4.098 4.340 0.000 0.000 0.242 73 R C 2.599 178.905 176.300 0.010 0.000 1.137 73 R CA 2.211 58.321 56.100 0.016 0.000 0.944 73 R CB -0.311 29.996 30.300 0.012 0.000 0.857 73 R HN 0.418 nan 8.270 nan 0.000 0.435 74 R N 0.117 120.615 120.500 -0.004 0.000 2.105 74 R HA -0.121 4.219 4.340 0.000 0.000 0.239 74 R C 2.384 178.680 176.300 -0.007 0.000 1.135 74 R CA 1.289 57.386 56.100 -0.005 0.000 0.967 74 R CB -0.231 30.064 30.300 -0.010 0.000 0.861 74 R HN 0.274 nan 8.270 nan 0.000 0.442 75 L N 0.323 121.536 121.223 -0.017 0.000 2.027 75 L HA -0.202 4.138 4.340 0.000 0.000 0.206 75 L C 2.327 179.199 176.870 0.004 0.000 1.074 75 L CA 1.180 56.006 54.840 -0.023 0.000 0.745 75 L CB -0.434 41.592 42.059 -0.056 0.000 0.898 75 L HN 0.196 nan 8.230 nan 0.000 0.433 76 L N -0.607 120.634 121.223 0.030 0.000 1.971 76 L HA -0.294 4.046 4.340 0.000 0.000 0.215 76 L C 2.713 179.605 176.870 0.036 0.000 1.072 76 L CA 1.625 56.501 54.840 0.059 0.000 0.758 76 L CB -0.670 41.443 42.059 0.090 0.000 0.889 76 L HN 0.329 nan 8.230 nan 0.000 0.433 77 Q N -0.062 119.753 119.800 0.025 0.000 2.226 77 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 77 Q C 1.970 177.975 176.000 0.010 0.000 0.975 77 Q CA 1.215 57.028 55.803 0.017 0.000 0.866 77 Q CB -0.122 28.624 28.738 0.013 0.000 0.915 77 Q HN 0.459 nan 8.270 nan 0.000 0.440 78 K N -0.340 120.062 120.400 0.005 0.000 2.486 78 K HA 0.038 4.358 4.320 0.000 0.000 0.194 78 K C 0.852 177.451 176.600 -0.001 0.000 1.033 78 K CA 0.496 56.782 56.287 -0.001 0.000 1.004 78 K CB 0.266 32.762 32.500 -0.007 0.000 0.798 78 K HN 0.342 nan 8.250 nan 0.000 0.495 79 G N 1.194 109.998 108.800 0.005 0.000 2.160 79 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 79 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 79 G C 0.657 175.556 174.900 -0.002 0.000 1.022 79 G CA 0.205 45.310 45.100 0.007 0.000 0.741 79 G HN 0.114 nan 8.290 nan 0.000 0.508 80 M N -0.630 118.962 119.600 -0.013 0.000 2.501 80 M HA 0.341 4.821 4.480 0.000 0.000 0.261 80 M C 1.429 177.703 176.300 -0.043 0.000 1.129 80 M CA 1.030 56.301 55.300 -0.048 0.000 1.126 80 M CB -0.318 32.239 32.600 -0.072 0.000 1.359 80 M HN 0.670 nan 8.290 nan 0.000 0.471 81 I N -2.752 117.825 120.570 0.012 0.000 2.969 81 I HA 0.890 5.060 4.170 0.000 0.000 0.307 81 I C -1.018 175.174 176.117 0.125 0.000 1.149 81 I CA -1.155 60.191 61.300 0.076 0.000 1.008 81 I CB 2.105 40.148 38.000 0.071 0.000 1.232 81 I HN -0.133 nan 8.210 nan 0.000 0.435 82 A N 4.079 127.007 122.820 0.181 0.000 2.479 82 A HA 0.887 5.207 4.320 0.000 0.000 0.296 82 A C -0.940 176.783 177.584 0.233 0.000 1.121 82 A CA -0.813 51.323 52.037 0.166 0.000 0.743 82 A CB 1.506 20.567 19.000 0.101 0.000 1.323 82 A HN 0.702 nan 8.150 nan 0.000 0.415 83 I N 0.840 121.498 120.570 0.147 0.000 2.377 83 I HA 0.422 4.592 4.170 0.000 0.000 0.293 83 I C 0.046 176.143 176.117 -0.033 0.000 0.987 83 I CA -0.118 61.207 61.300 0.041 0.000 1.185 83 I CB 1.642 39.654 38.000 0.021 0.000 1.341 83 I HN 0.714 nan 8.210 nan 0.000 0.455 84 E N 3.944 124.089 120.200 -0.091 0.000 2.281 84 E HA 0.839 5.189 4.350 0.000 0.000 0.262 84 E C -0.344 176.155 176.600 -0.168 0.000 0.933 84 E CA -0.363 55.980 56.400 -0.096 0.000 0.809 84 E CB 2.152 31.813 29.700 -0.065 0.000 1.242 84 E HN 0.704 nan 8.360 nan 0.000 0.418 96 K N 0.314 120.293 120.400 -0.702 0.000 2.527 96 K HA 0.482 4.802 4.320 0.000 0.000 0.260 96 K C -1.285 175.232 176.600 -0.139 0.000 0.937 96 K CA -0.865 55.220 56.287 -0.338 0.000 0.826 96 K CB 1.265 33.651 32.500 -0.189 0.000 1.359 96 K HN -0.111 nan 8.250 nan 0.000 0.434 97 Y N 0.689 121.191 120.300 0.336 0.000 2.379 97 Y HA 0.273 4.823 4.550 0.000 0.000 0.337 97 Y C 0.804 176.773 175.900 0.115 0.000 1.238 97 Y CA 0.460 58.754 58.100 0.324 0.000 1.405 97 Y CB 1.565 40.334 38.460 0.515 0.000 1.310 97 Y HN 0.689 nan 8.280 nan 0.000 0.569 98 T N 2.444 117.210 114.554 0.353 0.000 2.993 98 T HA 0.318 4.668 4.350 0.000 0.000 0.312 98 T C -0.263 174.602 174.700 0.275 0.000 1.115 98 T CA -0.668 61.564 62.100 0.220 0.000 1.027 98 T CB 0.661 69.594 68.868 0.108 0.000 1.116 98 T HN 0.435 nan 8.240 nan 0.000 0.464 99 L N 3.599 125.009 121.223 0.312 0.000 2.558 99 L HA 0.362 4.702 4.340 0.000 0.000 0.225 99 L C 2.263 179.216 176.870 0.139 0.000 1.128 99 L CA 0.829 55.767 54.840 0.164 0.000 0.868 99 L CB -0.937 41.217 42.059 0.158 0.000 1.006 99 L HN 0.869 nan 8.230 nan 0.000 0.454 100 E N 0.940 121.314 120.200 0.289 0.000 2.196 100 E HA -0.292 4.058 4.350 0.000 0.000 0.222 100 E C -0.714 175.994 176.600 0.180 0.000 1.072 100 E CA 2.468 59.042 56.400 0.290 0.000 0.902 100 E CB -0.546 29.266 29.700 0.187 0.000 0.780 100 E HN 0.314 nan 8.360 nan 0.000 0.467 101 P HA -0.114 nan 4.420 nan 0.000 0.220 101 P C 1.414 178.706 177.300 -0.013 0.000 1.148 101 P CA 0.814 63.942 63.100 0.046 0.000 0.803 101 P CB -0.072 31.648 31.700 0.033 0.000 0.782 102 L N -1.822 119.314 121.223 -0.145 0.000 2.109 102 L HA 0.006 4.346 4.340 0.000 0.000 0.207 102 L C 1.924 178.646 176.870 -0.247 0.000 1.086 102 L CA 1.628 56.287 54.840 -0.303 0.000 0.760 102 L CB -1.109 40.578 42.059 -0.620 0.000 0.910 102 L HN -0.086 nan 8.230 nan 0.000 0.437 103 W N 0.056 121.404 121.300 0.081 0.000 2.436 103 W HA -0.036 4.625 4.660 0.000 0.000 0.284 103 W C 2.382 178.954 176.519 0.089 0.000 1.225 103 W CA 0.648 58.042 57.345 0.082 0.000 1.271 103 W CB -0.090 29.416 29.460 0.077 0.000 1.114 103 W HN 0.144 nan 8.180 nan 0.000 0.559 104 E N 0.687 121.041 120.200 0.257 0.000 2.047 104 E HA -0.185 4.165 4.350 0.000 0.000 0.191 104 E C 2.168 178.870 176.600 0.169 0.000 0.987 104 E CA 0.951 57.462 56.400 0.184 0.000 0.799 104 E CB -0.148 29.628 29.700 0.126 0.000 0.752 104 E HN 0.068 nan 8.360 nan 0.000 0.449 105 K N 0.772 121.245 120.400 0.122 0.000 2.057 105 K HA -0.157 4.163 4.320 0.000 0.000 0.207 105 K C 2.234 178.947 176.600 0.189 0.000 1.049 105 K CA 0.660 57.025 56.287 0.130 0.000 0.931 105 K CB -0.562 31.968 32.500 0.051 0.000 0.714 105 K HN 0.114 nan 8.250 nan 0.000 0.440 106 L N 1.057 122.380 121.223 0.168 0.000 2.046 106 L HA -0.118 4.222 4.340 0.000 0.000 0.208 106 L C 2.140 179.152 176.870 0.236 0.000 1.077 106 L CA 1.401 56.358 54.840 0.195 0.000 0.747 106 L CB -0.510 41.689 42.059 0.234 0.000 0.896 106 L HN -0.141 nan 8.230 nan 0.000 0.432 107 V N -0.617 119.453 119.914 0.260 0.000 2.358 107 V HA -0.307 3.813 4.120 0.000 0.000 0.246 107 V C 2.544 178.829 176.094 0.318 0.000 1.047 107 V CA 1.917 64.382 62.300 0.275 0.000 1.035 107 V CB -0.838 31.147 31.823 0.271 0.000 0.658 107 V HN 0.712 nan 8.190 nan 0.000 0.452 108 H N -0.148 119.036 119.070 0.190 0.000 2.321 108 H HA -0.246 4.310 4.556 0.000 0.000 0.300 108 H C 2.328 177.761 175.328 0.176 0.000 1.087 108 H CA 2.460 58.600 56.048 0.153 0.000 1.319 108 H CB -0.286 29.532 29.762 0.094 0.000 1.379 108 H HN 0.623 nan 8.280 nan 0.000 0.501 109 H N -0.695 118.429 119.070 0.090 0.000 2.352 109 H HA -0.103 4.453 4.556 0.000 0.000 0.299 109 H C 1.820 177.113 175.328 -0.058 0.000 1.097 109 H CA 1.739 57.791 56.048 0.007 0.000 1.311 109 H CB -0.187 29.610 29.762 0.058 0.000 1.377 109 H HN 0.310 nan 8.280 nan 0.000 0.504 110 L N -0.463 120.720 121.223 -0.067 0.000 2.156 110 L HA -0.122 4.218 4.340 0.000 0.000 0.208 110 L C 1.808 178.535 176.870 -0.240 0.000 1.095 110 L CA 1.345 56.057 54.840 -0.213 0.000 0.770 110 L CB -1.338 40.636 42.059 -0.141 0.000 0.914 110 L HN 0.370 nan 8.230 nan 0.000 0.439 111 Y N 0.268 120.454 120.300 -0.190 0.000 2.089 111 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 111 Y C 2.676 178.445 175.900 -0.219 0.000 1.139 111 Y CA 2.299 60.293 58.100 -0.177 0.000 1.123 111 Y CB -0.601 37.765 38.460 -0.156 0.000 0.980 111 Y HN 0.129 nan 8.280 nan 0.000 0.493 112 T N -0.400 114.070 114.554 -0.141 0.000 2.607 112 T HA -0.360 3.990 4.350 0.000 0.000 0.267 112 T C 1.808 176.393 174.700 -0.192 0.000 1.049 112 T CA 1.860 63.842 62.100 -0.196 0.000 1.162 112 T CB -0.554 68.139 68.868 -0.291 0.000 0.863 112 T HN 0.305 nan 8.240 nan 0.000 0.424 113 Q N 0.796 120.410 119.800 -0.309 0.000 2.118 113 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 113 Q C 2.275 178.182 176.000 -0.155 0.000 0.998 113 Q CA 2.230 57.880 55.803 -0.255 0.000 0.872 113 Q CB -0.512 28.011 28.738 -0.358 0.000 0.925 113 Q HN 0.573 nan 8.270 nan 0.000 0.414 114 A N -0.233 122.485 122.820 -0.170 0.000 1.929 114 A HA 0.029 4.349 4.320 0.000 0.000 0.216 114 A C 2.231 179.760 177.584 -0.092 0.000 1.176 114 A CA 1.490 53.442 52.037 -0.142 0.000 0.628 114 A CB -0.973 17.900 19.000 -0.213 0.000 0.816 114 A HN 0.548 nan 8.150 nan 0.000 0.444 115 A N -0.495 122.280 122.820 -0.074 0.000 1.930 115 A HA -0.176 4.144 4.320 0.000 0.000 0.217 115 A C 2.055 179.618 177.584 -0.034 0.000 1.175 115 A CA 1.484 53.499 52.037 -0.035 0.000 0.627 115 A CB -0.509 18.486 19.000 -0.008 0.000 0.815 115 A HN 0.638 nan 8.150 nan 0.000 0.443 116 Q N -0.763 119.011 119.800 -0.045 0.000 2.369 116 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 116 Q C 1.166 177.148 176.000 -0.030 0.000 0.963 116 Q CA 1.064 56.847 55.803 -0.034 0.000 0.894 116 Q CB -0.028 28.687 28.738 -0.039 0.000 0.965 116 Q HN 0.784 nan 8.270 nan 0.000 0.475 117 Q N -0.519 119.257 119.800 -0.039 0.000 2.220 117 Q HA 0.195 4.535 4.340 0.000 0.000 0.205 117 Q C 0.176 176.160 176.000 -0.028 0.000 0.865 117 Q CA 0.148 55.933 55.803 -0.031 0.000 0.960 117 Q CB 1.125 29.844 28.738 -0.033 0.000 1.097 117 Q HN 0.376 nan 8.270 nan 0.000 0.493 118 G N 1.702 110.485 108.800 -0.027 0.000 2.353 118 G HA2 -0.287 3.673 3.960 0.000 0.000 0.294 118 G HA3 -0.287 3.673 3.960 0.000 0.000 0.294 118 G C 0.016 174.900 174.900 -0.027 0.000 1.077 118 G CA 0.582 45.669 45.100 -0.022 0.000 1.098 118 G HN 0.464 nan 8.290 nan 0.000 0.511 119 E N -1.678 118.500 120.200 -0.037 0.000 2.475 119 E HA 0.664 5.014 4.350 0.000 0.000 0.205 119 E C 1.331 177.907 176.600 -0.039 0.000 0.822 119 E CA 0.932 57.306 56.400 -0.043 0.000 1.240 119 E CB 0.582 30.245 29.700 -0.062 0.000 1.222 119 E HN 1.649 nan 8.360 nan 0.000 0.581 120 L N 0.000 121.200 121.223 -0.038 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 nan 54.840 nan 0.000 0.813 120 L CB 0.000 nan 42.059 nan 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502