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 2wo2_1_B DATA FIRST_RESID 28 DATA SEQUENCE IVLEPIYWNS SNSKFLPGQG LVLYPQIGDK LDIIcPKVDX XXXGQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcAKPDQD IKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVGQD 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.131 176.117 0.023 0.000 1.063 28 I CA 0.000 61.309 61.300 0.016 0.000 1.566 28 I CB 0.000 38.004 38.000 0.007 0.000 1.214 29 V N 4.330 124.257 119.914 0.021 0.000 2.408 29 V HA 0.360 4.482 4.120 0.004 0.000 0.267 29 V C 0.845 176.954 176.094 0.025 0.000 1.047 29 V CA -0.372 61.945 62.300 0.027 0.000 0.937 29 V CB 0.701 32.536 31.823 0.021 0.000 0.999 29 V HN 0.534 nan 8.190 nan 0.000 0.472 30 L N 3.236 124.479 121.223 0.033 0.000 2.475 30 L HA 0.348 4.691 4.340 0.004 0.000 0.253 30 L C 0.848 177.735 176.870 0.028 0.000 1.198 30 L CA -0.255 54.599 54.840 0.023 0.000 0.814 30 L CB 0.429 42.500 42.059 0.020 0.000 1.134 30 L HN 0.636 nan 8.230 nan 0.000 0.478 31 E N 1.735 121.948 120.200 0.023 0.000 2.376 31 E HA 0.123 4.476 4.350 0.004 0.000 0.266 31 E C -2.256 174.365 176.600 0.035 0.000 1.009 31 E CA -1.534 54.885 56.400 0.032 0.000 0.902 31 E CB 0.735 30.451 29.700 0.027 0.000 0.972 31 E HN 0.203 nan 8.360 nan 0.000 0.439 32 P HA 0.050 nan 4.420 nan 0.000 0.268 32 P C -0.770 176.531 177.300 0.002 0.000 1.205 32 P CA 0.341 63.427 63.100 -0.024 0.000 0.771 32 P CB 0.441 32.069 31.700 -0.120 0.000 0.858 33 I N 3.223 123.789 120.570 -0.007 0.000 2.307 33 I HA 0.210 4.382 4.170 0.004 0.000 0.289 33 I C -0.192 175.975 176.117 0.083 0.000 1.021 33 I CA -0.765 60.581 61.300 0.075 0.000 1.224 33 I CB 0.286 38.366 38.000 0.134 0.000 1.376 33 I HN 0.275 nan 8.210 nan 0.000 0.470 34 Y N 5.218 125.595 120.300 0.127 0.000 2.365 34 Y HA 0.073 4.625 4.550 0.004 0.000 0.340 34 Y C 0.197 176.241 175.900 0.240 0.000 1.016 34 Y CA -0.174 58.028 58.100 0.170 0.000 1.196 34 Y CB 0.835 39.359 38.460 0.108 0.000 1.167 34 Y HN 0.573 nan 8.280 nan 0.000 0.509 35 W N 8.216 129.634 121.300 0.196 0.000 2.247 35 W HA 0.169 4.832 4.660 0.007 0.000 0.394 35 W C -1.123 175.399 176.519 0.005 0.000 0.939 35 W CA -0.287 57.108 57.345 0.083 0.000 1.548 35 W CB -0.100 29.335 29.460 -0.041 0.000 1.610 35 W HN 0.726 nan 8.180 nan 0.000 0.336 36 N N 1.140 119.850 118.700 0.018 0.000 2.455 36 N HA 0.147 4.889 4.740 0.004 0.000 0.278 36 N C 0.552 176.043 175.510 -0.033 0.000 1.291 36 N CA -0.393 52.695 53.050 0.063 0.000 0.780 36 N CB 1.036 39.624 38.487 0.168 0.000 1.520 36 N HN 0.077 nan 8.380 nan 0.000 0.486 37 S N -0.596 115.149 115.700 0.074 0.000 2.406 37 S HA -0.127 4.345 4.470 0.004 0.000 0.228 37 S C 1.133 175.766 174.600 0.055 0.000 1.020 37 S CA 0.811 59.043 58.200 0.053 0.000 0.965 37 S CB -0.574 62.703 63.200 0.127 0.000 0.798 37 S HN 0.704 nan 8.310 nan 0.000 0.488 38 S N 1.815 117.554 115.700 0.066 0.000 3.149 38 S HA 0.344 4.817 4.470 0.004 0.000 0.228 38 S C -0.157 174.466 174.600 0.038 0.000 1.393 38 S CA -0.780 57.447 58.200 0.045 0.000 1.224 38 S CB -0.821 62.400 63.200 0.035 0.000 1.112 38 S HN 0.428 nan 8.310 nan 0.000 0.502 39 N N 0.756 119.492 118.700 0.060 0.000 2.621 39 N HA 0.180 4.923 4.740 0.004 0.000 0.271 39 N C -0.383 175.150 175.510 0.038 0.000 1.181 39 N CA -0.151 52.931 53.050 0.054 0.000 0.805 39 N CB 1.929 40.487 38.487 0.118 0.000 1.351 39 N HN 0.274 nan 8.380 nan 0.000 0.539 40 S N 1.578 117.262 115.700 -0.028 0.000 2.607 40 S HA 0.032 4.505 4.470 0.004 0.000 0.224 40 S C 1.546 176.078 174.600 -0.113 0.000 0.969 40 S CA 0.202 58.381 58.200 -0.034 0.000 0.927 40 S CB 0.269 63.451 63.200 -0.029 0.000 0.772 40 S HN 0.519 nan 8.310 nan 0.000 0.533 41 K N 0.878 121.113 120.400 -0.274 0.000 2.280 41 K HA -0.029 4.294 4.320 0.004 0.000 0.202 41 K C -0.414 175.918 176.600 -0.446 0.000 1.047 41 K CA 0.753 56.795 56.287 -0.407 0.000 0.942 41 K CB -0.166 31.988 32.500 -0.576 0.000 0.739 41 K HN 0.398 nan 8.250 nan 0.000 0.457 42 F N 1.947 121.838 119.950 -0.098 0.000 2.423 42 F HA 0.171 4.699 4.527 0.002 0.000 0.356 42 F C 0.488 176.247 175.800 -0.068 0.000 1.170 42 F CA -0.711 57.224 58.000 -0.108 0.000 1.163 42 F CB 0.081 38.972 39.000 -0.181 0.000 1.318 42 F HN -0.137 nan 8.300 nan 0.000 0.569 43 L N 5.572 126.842 121.223 0.078 0.000 2.490 43 L HA 0.028 4.370 4.340 0.004 0.000 0.274 43 L C -1.109 175.799 176.870 0.063 0.000 1.201 43 L CA -1.332 53.539 54.840 0.052 0.000 0.869 43 L CB 0.946 43.024 42.059 0.031 0.000 1.123 43 L HN 0.327 nan 8.230 nan 0.000 0.484 44 P HA -0.166 nan 4.420 nan 0.000 0.216 44 P C 1.286 178.607 177.300 0.035 0.000 1.150 44 P CA 1.386 64.507 63.100 0.035 0.000 0.843 44 P CB 0.131 31.846 31.700 0.026 0.000 0.787 45 G N -0.223 108.597 108.800 0.034 0.000 2.666 45 G HA2 -0.247 3.715 3.960 0.004 0.000 0.215 45 G HA3 -0.247 3.715 3.960 0.004 0.000 0.215 45 G C 1.109 176.035 174.900 0.042 0.000 1.294 45 G CA 0.851 45.971 45.100 0.033 0.000 0.811 45 G HN 0.337 nan 8.290 nan 0.000 0.594 46 Q N -0.342 119.488 119.800 0.049 0.000 2.112 46 Q HA 0.395 4.737 4.340 0.004 0.000 0.222 46 Q C 0.794 176.841 176.000 0.079 0.000 0.798 46 Q CA 0.053 55.893 55.803 0.061 0.000 1.060 46 Q CB 1.570 30.341 28.738 0.054 0.000 1.184 46 Q HN 0.712 nan 8.270 nan 0.000 0.475 47 G N 1.723 110.578 108.800 0.092 0.000 2.697 47 G HA2 -0.283 3.680 3.960 0.004 0.000 0.240 47 G HA3 -0.283 3.680 3.960 0.004 0.000 0.240 47 G C -0.704 174.259 174.900 0.106 0.000 1.346 47 G CA -0.489 44.703 45.100 0.153 0.000 0.887 47 G HN 0.218 nan 8.290 nan 0.000 0.569 48 L N -0.349 120.950 121.223 0.127 0.000 2.416 48 L HA 0.632 4.975 4.340 0.004 0.000 0.272 48 L C 0.399 177.258 176.870 -0.018 0.000 1.161 48 L CA -0.233 54.583 54.840 -0.039 0.000 0.845 48 L CB 1.275 43.206 42.059 -0.214 0.000 1.119 48 L HN 0.774 nan 8.230 nan 0.000 0.464 49 V N 6.644 126.524 119.914 -0.056 0.000 2.540 49 V HA 0.523 4.645 4.120 0.004 0.000 0.302 49 V C -0.042 175.956 176.094 -0.159 0.000 1.035 49 V CA -0.576 61.648 62.300 -0.125 0.000 0.873 49 V CB 1.625 33.383 31.823 -0.108 0.000 0.992 49 V HN 0.689 nan 8.190 nan 0.000 0.428 50 L N 4.026 125.075 121.223 -0.290 0.000 2.333 50 L HA 0.603 4.945 4.340 0.004 0.000 0.263 50 L C -1.358 175.216 176.870 -0.495 0.000 1.014 50 L CA -0.703 53.995 54.840 -0.235 0.000 0.820 50 L CB 2.504 44.470 42.059 -0.154 0.000 1.352 50 L HN 0.591 nan 8.230 nan 0.000 0.421 51 Y N 0.951 121.161 120.300 -0.149 0.000 2.562 51 Y HA 0.293 4.845 4.550 0.003 0.000 0.363 51 Y C -2.236 173.521 175.900 -0.239 0.000 0.991 51 Y CA -2.089 55.914 58.100 -0.161 0.000 1.121 51 Y CB 0.271 38.667 38.460 -0.107 0.000 1.159 51 Y HN 0.297 nan 8.280 nan 0.000 0.651 52 P HA 0.138 nan 4.420 nan 0.000 0.275 52 P C -0.387 176.668 177.300 -0.410 0.000 1.227 52 P CA -0.246 62.524 63.100 -0.551 0.000 0.781 52 P CB 1.063 31.922 31.700 -1.403 0.000 0.906 53 Q N 1.472 121.114 119.800 -0.263 0.000 2.215 53 Q HA 0.377 4.720 4.340 0.004 0.000 0.256 53 Q C 0.254 176.202 176.000 -0.085 0.000 0.972 53 Q CA -0.995 54.731 55.803 -0.129 0.000 0.889 53 Q CB 1.046 29.749 28.738 -0.059 0.000 1.281 53 Q HN 0.387 nan 8.270 nan 0.000 0.456 54 I N 1.329 121.895 120.570 -0.006 0.000 2.741 54 I HA -0.001 4.171 4.170 0.004 0.000 0.288 54 I C 1.421 177.582 176.117 0.073 0.000 1.192 54 I CA 1.481 62.819 61.300 0.064 0.000 1.426 54 I CB -0.644 37.408 38.000 0.086 0.000 1.367 54 I HN 0.989 nan 8.210 nan 0.000 0.563 55 G N 5.375 114.241 108.800 0.109 0.000 2.259 55 G HA2 -0.187 3.776 3.960 0.004 0.000 0.217 55 G HA3 -0.187 3.776 3.960 0.004 0.000 0.217 55 G C 0.139 175.096 174.900 0.096 0.000 1.001 55 G CA -0.357 44.798 45.100 0.093 0.000 0.627 55 G HN 0.515 nan 8.290 nan 0.000 0.501 56 D N 1.676 122.140 120.400 0.106 0.000 2.368 56 D HA 0.523 5.166 4.640 0.004 0.000 0.240 56 D C 0.800 177.244 176.300 0.240 0.000 1.169 56 D CA 0.672 54.744 54.000 0.121 0.000 0.906 56 D CB 0.791 41.606 40.800 0.025 0.000 1.187 56 D HN 0.796 nan 8.370 nan 0.000 0.435 57 K N -0.285 120.217 120.400 0.170 0.000 2.443 57 K HA 0.760 5.083 4.320 0.004 0.000 0.251 57 K C -1.401 175.289 176.600 0.150 0.000 0.972 57 K CA -1.157 55.215 56.287 0.141 0.000 0.833 57 K CB 1.994 34.515 32.500 0.035 0.000 1.317 57 K HN 0.235 nan 8.250 nan 0.000 0.441 58 L N 1.060 122.358 121.223 0.124 0.000 2.464 58 L HA 0.449 4.792 4.340 0.004 0.000 0.266 58 L C -1.992 174.916 176.870 0.063 0.000 0.965 58 L CA -0.247 54.670 54.840 0.130 0.000 0.833 58 L CB 2.145 44.365 42.059 0.268 0.000 1.296 58 L HN 0.673 nan 8.230 nan 0.000 0.405 59 D N 4.966 125.385 120.400 0.033 0.000 2.177 59 D HA 0.538 5.181 4.640 0.004 0.000 0.247 59 D C -0.605 175.706 176.300 0.017 0.000 1.063 59 D CA 0.412 54.416 54.000 0.007 0.000 0.867 59 D CB 1.895 42.665 40.800 -0.049 0.000 1.168 59 D HN 0.364 nan 8.370 nan 0.000 0.445 60 I N 2.748 123.356 120.570 0.062 0.000 2.355 60 I HA 0.310 4.483 4.170 0.004 0.000 0.288 60 I C -0.040 176.094 176.117 0.027 0.000 0.999 60 I CA -0.375 60.971 61.300 0.077 0.000 1.163 60 I CB 1.154 39.233 38.000 0.131 0.000 1.316 60 I HN 0.125 nan 8.210 nan 0.000 0.454 61 I N 4.632 125.175 120.570 -0.044 0.000 2.460 61 I HA 0.399 4.571 4.170 0.004 0.000 0.298 61 I C -0.207 175.970 176.117 0.099 0.000 0.989 61 I CA -0.710 60.551 61.300 -0.065 0.000 1.173 61 I CB 1.576 39.365 38.000 -0.352 0.000 1.338 61 I HN 0.499 nan 8.210 nan 0.000 0.456 62 c N 5.977 124.644 118.600 0.112 0.000 2.657 62 c HA 0.245 4.817 4.570 0.004 0.000 0.404 62 c C -1.890 172.337 174.090 0.228 0.000 1.291 62 c CA -0.708 55.724 56.329 0.172 0.000 2.218 62 c CB -0.247 42.325 42.510 0.104 0.000 2.687 62 c HN 0.502 nan 8.230 nan 0.000 0.634 63 P HA 0.144 nan 4.420 nan 0.000 0.271 63 P C -0.804 176.592 177.300 0.160 0.000 1.233 63 P CA 0.248 63.494 63.100 0.243 0.000 0.764 63 P CB 0.414 32.272 31.700 0.263 0.000 0.825 64 K N 2.463 122.956 120.400 0.155 0.000 2.156 64 K HA 0.580 4.903 4.320 0.004 0.000 0.254 64 K C -1.499 175.161 176.600 0.099 0.000 0.950 64 K CA -1.031 55.325 56.287 0.116 0.000 0.849 64 K CB 1.848 34.419 32.500 0.119 0.000 1.100 64 K HN 0.276 nan 8.250 nan 0.000 0.434 65 V N 3.794 123.771 119.914 0.105 0.000 2.711 65 V HA 0.257 4.379 4.120 0.004 0.000 0.304 65 V C -1.185 174.968 176.094 0.098 0.000 1.097 65 V CA -0.757 61.596 62.300 0.088 0.000 0.906 65 V CB 1.778 33.647 31.823 0.076 0.000 1.015 65 V HN 0.877 nan 8.190 nan 0.000 0.427 72 Q N -0.268 119.404 119.800 -0.214 0.000 2.364 72 Q HA 0.528 4.870 4.340 0.004 0.000 0.257 72 Q C -2.048 173.870 176.000 -0.137 0.000 0.956 72 Q CA -0.553 55.117 55.803 -0.221 0.000 0.924 72 Q CB 1.029 29.717 28.738 -0.083 0.000 1.413 72 Q HN 0.554 nan 8.270 nan 0.000 0.418 73 Y N 1.660 121.966 120.300 0.010 0.000 2.359 73 Y HA 0.367 4.920 4.550 0.004 0.000 0.330 73 Y C 0.556 176.399 175.900 -0.096 0.000 1.143 73 Y CA -0.096 57.957 58.100 -0.078 0.000 1.318 73 Y CB 1.084 39.526 38.460 -0.029 0.000 1.234 73 Y HN 0.417 nan 8.280 nan 0.000 0.522 74 E N 2.715 122.868 120.200 -0.079 0.000 2.238 74 E HA 0.369 4.721 4.350 0.004 0.000 0.267 74 E C -1.768 174.555 176.600 -0.462 0.000 0.887 74 E CA -0.995 55.323 56.400 -0.136 0.000 0.769 74 E CB 2.060 31.807 29.700 0.077 0.000 1.187 74 E HN 0.510 nan 8.360 nan 0.000 0.416 75 Y N 1.104 121.185 120.300 -0.365 0.000 2.361 75 Y HA 0.448 4.999 4.550 0.003 0.000 0.337 75 Y C -1.066 174.518 175.900 -0.528 0.000 0.965 75 Y CA -0.855 57.072 58.100 -0.289 0.000 1.091 75 Y CB 1.351 39.711 38.460 -0.167 0.000 1.182 75 Y HN 0.435 nan 8.280 nan 0.000 0.450 76 Y N 1.153 121.554 120.300 0.169 0.000 2.479 76 Y HA 0.419 4.971 4.550 0.003 0.000 0.338 76 Y C -0.685 175.195 175.900 -0.034 0.000 1.055 76 Y CA -1.676 56.483 58.100 0.098 0.000 1.023 76 Y CB 2.161 40.697 38.460 0.127 0.000 1.287 76 Y HN 0.358 nan 8.280 nan 0.000 0.447 77 K N 2.772 123.243 120.400 0.117 0.000 2.265 77 K HA 0.677 4.999 4.320 0.004 0.000 0.267 77 K C -1.278 175.193 176.600 -0.214 0.000 0.994 77 K CA -0.721 55.511 56.287 -0.091 0.000 0.860 77 K CB 1.720 34.215 32.500 -0.008 0.000 1.099 77 K HN 0.357 nan 8.250 nan 0.000 0.448 78 V N 4.630 124.236 119.914 -0.513 0.000 2.398 78 V HA 0.349 4.471 4.120 0.004 0.000 0.286 78 V C -0.964 174.776 176.094 -0.590 0.000 1.026 78 V CA -0.841 61.080 62.300 -0.631 0.000 0.868 78 V CB 0.389 31.603 31.823 -1.014 0.000 0.982 78 V HN 0.573 nan 8.190 nan 0.000 0.443 79 Y N 3.277 123.419 120.300 -0.265 0.000 2.468 79 Y HA 0.609 5.161 4.550 0.004 0.000 0.342 79 Y C 0.254 176.082 175.900 -0.120 0.000 1.021 79 Y CA -0.919 57.075 58.100 -0.177 0.000 1.079 79 Y CB 2.013 40.412 38.460 -0.102 0.000 1.226 79 Y HN 0.614 nan 8.280 nan 0.000 0.460 80 M N 4.739 124.367 119.600 0.047 0.000 2.216 80 M HA 0.635 5.118 4.480 0.004 0.000 0.356 80 M C -1.096 175.286 176.300 0.135 0.000 1.205 80 M CA -0.367 54.995 55.300 0.103 0.000 1.122 80 M CB 0.373 33.016 32.600 0.071 0.000 1.571 80 M HN 0.612 nan 8.290 nan 0.000 0.464 81 V N 1.868 121.879 119.914 0.162 0.000 3.182 81 V HA 0.653 4.775 4.120 0.004 0.000 0.308 81 V C -1.010 175.133 176.094 0.081 0.000 1.240 81 V CA -0.939 61.413 62.300 0.087 0.000 1.063 81 V CB 1.740 33.581 31.823 0.031 0.000 1.076 81 V HN 0.933 nan 8.190 nan 0.000 0.446 82 D N 0.117 120.496 120.400 -0.035 0.000 2.466 82 D HA 0.196 4.838 4.640 0.004 0.000 0.262 82 D C 0.708 176.772 176.300 -0.394 0.000 1.177 82 D CA -0.375 53.552 54.000 -0.121 0.000 1.035 82 D CB 2.042 42.785 40.800 -0.096 0.000 1.105 82 D HN 0.733 nan 8.370 nan 0.000 0.551 83 K N -0.224 119.857 120.400 -0.532 0.000 2.063 83 K HA -0.174 4.149 4.320 0.004 0.000 0.208 83 K C 1.311 177.660 176.600 -0.418 0.000 1.048 83 K CA 1.554 57.374 56.287 -0.777 0.000 0.928 83 K CB -0.021 32.225 32.500 -0.423 0.000 0.713 83 K HN 0.356 nan 8.250 nan 0.000 0.442 84 D N 0.568 120.821 120.400 -0.245 0.000 2.117 84 D HA -0.158 4.484 4.640 0.004 0.000 0.198 84 D C 2.038 178.254 176.300 -0.139 0.000 0.982 84 D CA 1.207 55.114 54.000 -0.154 0.000 0.828 84 D CB -0.050 40.685 40.800 -0.108 0.000 0.967 84 D HN 0.418 nan 8.370 nan 0.000 0.464 85 Q N 0.530 120.242 119.800 -0.146 0.000 2.079 85 Q HA -0.051 4.291 4.340 0.004 0.000 0.200 85 Q C 2.279 178.218 176.000 -0.101 0.000 0.974 85 Q CA 1.225 56.961 55.803 -0.112 0.000 0.840 85 Q CB -0.089 28.586 28.738 -0.105 0.000 0.898 85 Q HN 0.187 nan 8.270 nan 0.000 0.430 86 A N 1.566 124.298 122.820 -0.148 0.000 1.902 86 A HA -0.223 4.099 4.320 0.004 0.000 0.217 86 A C 1.566 179.120 177.584 -0.050 0.000 1.181 86 A CA 1.803 53.790 52.037 -0.083 0.000 0.623 86 A CB -0.428 18.480 19.000 -0.152 0.000 0.818 86 A HN 0.239 nan 8.150 nan 0.000 0.443 87 D N -0.414 119.928 120.400 -0.096 0.000 2.144 87 D HA -0.111 4.532 4.640 0.004 0.000 0.199 87 D C 2.020 178.302 176.300 -0.030 0.000 0.984 87 D CA 1.211 55.182 54.000 -0.048 0.000 0.834 87 D CB -0.284 40.479 40.800 -0.062 0.000 0.955 87 D HN 0.485 nan 8.370 nan 0.000 0.465 88 R N -0.709 119.765 120.500 -0.044 0.000 2.280 88 R HA 0.175 4.518 4.340 0.004 0.000 0.195 88 R C 0.373 176.659 176.300 -0.023 0.000 0.935 88 R CA 0.022 56.102 56.100 -0.033 0.000 1.033 88 R CB 0.083 30.357 30.300 -0.044 0.000 0.964 88 R HN -0.027 nan 8.270 nan 0.000 0.489 89 c N 2.449 121.038 118.600 -0.018 0.000 3.896 89 c HA -0.126 4.446 4.570 0.004 0.000 0.300 89 c C 0.651 174.728 174.090 -0.021 0.000 1.322 89 c CA 0.873 57.201 56.329 -0.002 0.000 2.130 89 c CB -2.742 39.777 42.510 0.016 0.000 1.363 89 c HN 0.649 nan 8.230 nan 0.000 0.642 90 T N -1.646 112.878 114.554 -0.049 0.000 2.901 90 T HA 0.898 5.251 4.350 0.004 0.000 0.293 90 T C -0.680 173.941 174.700 -0.132 0.000 1.084 90 T CA -0.968 61.086 62.100 -0.076 0.000 1.008 90 T CB 2.201 71.027 68.868 -0.070 0.000 1.170 90 T HN 0.242 nan 8.240 nan 0.000 0.509 91 I N 1.030 121.492 120.570 -0.180 0.000 2.608 91 I HA 0.449 4.622 4.170 0.004 0.000 0.295 91 I C 0.103 176.082 176.117 -0.231 0.000 1.049 91 I CA -1.029 60.085 61.300 -0.309 0.000 1.063 91 I CB 2.239 39.916 38.000 -0.539 0.000 1.248 91 I HN 0.745 nan 8.210 nan 0.000 0.424 92 K N 4.104 124.371 120.400 -0.221 0.000 2.154 92 K HA 0.230 4.552 4.320 0.004 0.000 0.264 92 K C 1.092 177.613 176.600 -0.131 0.000 1.008 92 K CA -0.596 55.606 56.287 -0.141 0.000 0.937 92 K CB 1.642 34.081 32.500 -0.103 0.000 1.002 92 K HN 0.533 nan 8.250 nan 0.000 0.469 93 K N 1.447 121.798 120.400 -0.082 0.000 2.283 93 K HA -0.151 4.171 4.320 0.004 0.000 0.202 93 K C 1.215 177.794 176.600 -0.035 0.000 1.048 93 K CA 1.353 57.607 56.287 -0.055 0.000 0.948 93 K CB 0.163 32.638 32.500 -0.041 0.000 0.742 93 K HN 0.639 nan 8.250 nan 0.000 0.458 94 E N 1.707 121.884 120.200 -0.038 0.000 2.479 94 E HA -0.009 4.343 4.350 0.004 0.000 0.193 94 E C -0.453 176.142 176.600 -0.008 0.000 1.049 94 E CA -0.185 56.200 56.400 -0.024 0.000 0.870 94 E CB -0.205 29.477 29.700 -0.029 0.000 0.944 94 E HN 0.329 nan 8.360 nan 0.000 0.492 95 N N 0.758 119.449 118.700 -0.014 0.000 2.479 95 N HA 0.048 4.791 4.740 0.004 0.000 0.257 95 N C -1.002 174.630 175.510 0.204 0.000 1.232 95 N CA 0.615 53.690 53.050 0.043 0.000 0.920 95 N CB 0.793 39.223 38.487 -0.095 0.000 1.105 95 N HN -0.029 nan 8.380 nan 0.000 0.444 96 T N 3.331 118.007 114.554 0.204 0.000 2.791 96 T HA 0.301 4.654 4.350 0.004 0.000 0.288 96 T C -2.546 172.100 174.700 -0.090 0.000 0.999 96 T CA -1.214 60.931 62.100 0.075 0.000 0.952 96 T CB 1.544 70.397 68.868 -0.024 0.000 0.938 96 T HN 0.354 nan 8.240 nan 0.000 0.444 97 P HA 0.201 nan 4.420 nan 0.000 0.271 97 P C 0.946 177.930 177.300 -0.527 0.000 1.233 97 P CA -0.307 62.249 63.100 -0.906 0.000 0.764 97 P CB 0.842 31.986 31.700 -0.927 0.000 0.825 98 L N 2.140 123.016 121.223 -0.579 0.000 2.043 98 L HA -0.138 4.204 4.340 0.004 0.000 0.212 98 L C 1.167 177.730 176.870 -0.512 0.000 1.075 98 L CA 1.638 56.017 54.840 -0.770 0.000 0.752 98 L CB -0.345 41.133 42.059 -0.968 0.000 0.891 98 L HN 0.359 nan 8.230 nan 0.000 0.432 99 L N -0.566 120.399 121.223 -0.431 0.000 2.436 99 L HA 0.377 4.719 4.340 0.004 0.000 0.268 99 L C -0.667 176.051 176.870 -0.253 0.000 0.974 99 L CA -0.228 54.461 54.840 -0.253 0.000 0.826 99 L CB 1.646 43.551 42.059 -0.258 0.000 1.291 99 L HN -0.146 nan 8.230 nan 0.000 0.406 100 N N 3.093 121.710 118.700 -0.137 0.000 2.800 100 N HA 0.241 4.983 4.740 0.004 0.000 0.240 100 N C -1.124 174.368 175.510 -0.030 0.000 1.096 100 N CA -0.370 52.621 53.050 -0.099 0.000 0.877 100 N CB 0.410 38.849 38.487 -0.080 0.000 1.138 100 N HN 0.582 nan 8.380 nan 0.000 0.509 101 c N 2.739 121.337 118.600 -0.003 0.000 3.025 101 c HA 0.430 5.003 4.570 0.004 0.000 0.547 101 c C 1.675 175.793 174.090 0.047 0.000 1.058 101 c CA -0.505 55.845 56.329 0.035 0.000 1.164 101 c CB -2.041 40.532 42.510 0.106 0.000 1.405 101 c HN 0.720 nan 8.230 nan 0.000 0.610 102 A N 1.310 124.162 122.820 0.054 0.000 2.303 102 A HA 0.170 4.492 4.320 0.004 0.000 0.217 102 A C 0.827 178.451 177.584 0.067 0.000 1.205 102 A CA 0.191 52.310 52.037 0.137 0.000 0.875 102 A CB 0.042 19.096 19.000 0.091 0.000 0.910 102 A HN 0.714 nan 8.150 nan 0.000 0.501 103 K N 0.745 121.131 120.400 -0.023 0.000 2.679 103 K HA 0.257 4.579 4.320 0.004 0.000 0.188 103 K C -2.409 174.137 176.600 -0.090 0.000 1.055 103 K CA -1.581 54.672 56.287 -0.057 0.000 1.006 103 K CB 1.776 34.263 32.500 -0.022 0.000 1.317 103 K HN 0.040 nan 8.250 nan 0.000 0.584 104 P HA -0.160 nan 4.420 nan 0.000 0.230 104 P C 0.182 177.485 177.300 0.005 0.000 1.158 104 P CA 1.019 64.051 63.100 -0.114 0.000 0.769 104 P CB 0.278 31.854 31.700 -0.207 0.000 0.807 105 D N -1.593 118.800 120.400 -0.012 0.000 2.348 105 D HA -0.023 4.619 4.640 0.004 0.000 0.211 105 D C 0.725 177.046 176.300 0.035 0.000 0.998 105 D CA 0.445 54.474 54.000 0.047 0.000 0.873 105 D CB -0.186 40.642 40.800 0.047 0.000 0.925 105 D HN 0.120 nan 8.370 nan 0.000 0.524 106 Q N 0.493 120.304 119.800 0.017 0.000 2.257 106 Q HA 0.271 4.614 4.340 0.004 0.000 0.262 106 Q C -1.140 174.880 176.000 0.033 0.000 0.997 106 Q CA -0.629 55.187 55.803 0.021 0.000 0.873 106 Q CB 1.510 30.253 28.738 0.008 0.000 1.312 106 Q HN -0.087 nan 8.270 nan 0.000 0.450 107 D N 2.549 122.970 120.400 0.034 0.000 2.338 107 D HA 0.253 4.895 4.640 0.004 0.000 0.255 107 D C -0.474 175.843 176.300 0.028 0.000 1.237 107 D CA 0.428 54.452 54.000 0.040 0.000 0.883 107 D CB 0.292 41.114 40.800 0.036 0.000 1.087 107 D HN 0.388 nan 8.370 nan 0.000 0.485 108 I N 1.947 122.537 120.570 0.034 0.000 2.545 108 I HA 0.400 4.573 4.170 0.004 0.000 0.292 108 I C 0.019 176.153 176.117 0.028 0.000 1.040 108 I CA -0.738 60.578 61.300 0.027 0.000 1.068 108 I CB 2.395 40.410 38.000 0.025 0.000 1.251 108 I HN -0.024 nan 8.210 nan 0.000 0.424 109 K N 5.106 125.523 120.400 0.029 0.000 2.578 109 K HA 0.463 4.786 4.320 0.004 0.000 0.269 109 K C -2.301 174.344 176.600 0.074 0.000 0.941 109 K CA -0.584 55.720 56.287 0.028 0.000 0.847 109 K CB 2.669 35.160 32.500 -0.014 0.000 1.397 109 K HN 0.490 nan 8.250 nan 0.000 0.422 110 F N 1.965 121.877 119.950 -0.063 0.000 2.507 110 F HA 0.370 4.900 4.527 0.004 0.000 0.328 110 F C -0.723 175.041 175.800 -0.060 0.000 1.136 110 F CA -0.308 57.654 58.000 -0.063 0.000 0.930 110 F CB 2.052 41.004 39.000 -0.079 0.000 1.166 110 F HN 0.319 nan 8.300 nan 0.000 0.436 111 T N 7.487 121.855 114.554 -0.310 0.000 2.738 111 T HA 0.459 4.812 4.350 0.004 0.000 0.298 111 T C 0.156 174.736 174.700 -0.201 0.000 0.962 111 T CA -0.228 61.764 62.100 -0.180 0.000 0.972 111 T CB 0.102 68.862 68.868 -0.180 0.000 0.928 111 T HN 0.336 nan 8.240 nan 0.000 0.474 112 I N 3.420 123.962 120.570 -0.047 0.000 2.395 112 I HA 0.339 4.511 4.170 0.004 0.000 0.289 112 I C 0.382 176.320 176.117 -0.300 0.000 1.023 112 I CA -0.626 60.580 61.300 -0.157 0.000 1.350 112 I CB 0.942 38.722 38.000 -0.366 0.000 1.409 112 I HN 0.282 nan 8.210 nan 0.000 0.507 113 K N 6.499 126.752 120.400 -0.246 0.000 2.339 113 K HA 0.361 4.683 4.320 0.004 0.000 0.264 113 K C -1.017 175.455 176.600 -0.213 0.000 0.986 113 K CA -0.241 55.950 56.287 -0.160 0.000 0.866 113 K CB 0.431 32.906 32.500 -0.041 0.000 1.103 113 K HN 0.273 nan 8.250 nan 0.000 0.441 114 F N 5.051 124.938 119.950 -0.105 0.000 2.661 114 F HA 0.115 4.644 4.527 0.004 0.000 0.356 114 F C 0.735 176.544 175.800 0.016 0.000 1.244 114 F CA -0.056 57.811 58.000 -0.222 0.000 1.290 114 F CB -0.015 38.753 39.000 -0.386 0.000 1.677 114 F HN 0.467 nan 8.300 nan 0.000 0.649 115 Q N 0.040 119.985 119.800 0.241 0.000 2.226 115 Q HA 0.354 4.696 4.340 0.004 0.000 0.256 115 Q C 0.037 176.130 176.000 0.156 0.000 0.962 115 Q CA -0.672 55.242 55.803 0.185 0.000 0.887 115 Q CB 1.677 30.500 28.738 0.141 0.000 1.282 115 Q HN 0.508 nan 8.270 nan 0.000 0.449 116 E N 0.644 120.887 120.200 0.073 0.000 2.276 116 E HA 0.117 4.469 4.350 0.004 0.000 0.193 116 E C -0.700 175.555 176.600 -0.574 0.000 0.983 116 E CA 0.445 56.709 56.400 -0.227 0.000 0.861 116 E CB 0.385 29.926 29.700 -0.266 0.000 0.817 116 E HN 0.457 nan 8.360 nan 0.000 0.485 117 F N 0.355 120.342 119.950 0.062 0.000 2.610 117 F HA 0.237 4.766 4.527 0.004 0.000 0.355 117 F C -0.096 175.721 175.800 0.029 0.000 1.140 117 F CA -0.817 57.206 58.000 0.038 0.000 1.037 117 F CB 1.816 40.835 39.000 0.031 0.000 1.287 117 F HN -0.274 nan 8.300 nan 0.000 0.457 118 S N 3.646 119.424 115.700 0.129 0.000 2.505 118 S HA 0.281 4.753 4.470 0.004 0.000 0.276 118 S C -1.333 173.312 174.600 0.075 0.000 1.274 118 S CA -1.091 57.158 58.200 0.082 0.000 1.053 118 S CB 0.844 64.068 63.200 0.040 0.000 0.919 118 S HN 0.382 nan 8.310 nan 0.000 0.490 119 P HA 0.049 nan 4.420 nan 0.000 0.233 119 P C -0.124 177.165 177.300 -0.018 0.000 1.167 119 P CA 0.380 63.490 63.100 0.016 0.000 0.770 119 P CB 0.016 31.720 31.700 0.007 0.000 0.837 120 N N 0.576 119.267 118.700 -0.015 0.000 2.426 120 N HA 0.061 4.803 4.740 0.004 0.000 0.275 120 N C 0.910 176.392 175.510 -0.046 0.000 1.019 120 N CA -0.350 52.671 53.050 -0.049 0.000 0.941 120 N CB 1.031 39.510 38.487 -0.014 0.000 1.123 120 N HN -0.198 nan 8.380 nan 0.000 0.486 121 L N 4.365 125.498 121.223 -0.150 0.000 2.127 121 L HA -0.009 4.334 4.340 0.004 0.000 0.211 121 L C 0.874 177.793 176.870 0.082 0.000 1.089 121 L CA 1.605 56.364 54.840 -0.135 0.000 0.757 121 L CB -0.219 41.617 42.059 -0.371 0.000 0.899 121 L HN 0.631 nan 8.230 nan 0.000 0.434 122 W N -0.011 121.288 121.300 -0.001 0.000 3.102 122 W HA 0.513 5.176 4.660 0.004 0.000 0.401 122 W C 0.934 177.454 176.519 0.001 0.000 1.070 122 W CA -0.486 56.859 57.345 0.000 0.000 1.921 122 W CB -1.334 28.129 29.460 0.005 0.000 1.118 122 W HN 0.111 nan 8.180 nan 0.000 0.647 123 G N 0.662 109.563 108.800 0.169 0.000 2.504 123 G HA2 0.532 4.494 3.960 0.004 0.000 0.288 123 G HA3 0.532 4.494 3.960 0.004 0.000 0.288 123 G C -0.597 174.326 174.900 0.039 0.000 1.182 123 G CA -0.698 44.460 45.100 0.096 0.000 0.894 123 G HN -0.082 nan 8.290 nan 0.000 0.521 124 L N 0.378 121.603 121.223 0.004 0.000 2.371 124 L HA 0.382 4.725 4.340 0.004 0.000 0.272 124 L C 0.377 177.091 176.870 -0.260 0.000 1.124 124 L CA -0.125 54.614 54.840 -0.169 0.000 0.816 124 L CB 1.026 42.987 42.059 -0.162 0.000 1.129 124 L HN 0.486 nan 8.230 nan 0.000 0.448 125 E N 2.187 122.113 120.200 -0.457 0.000 2.238 125 E HA 0.598 4.950 4.350 0.004 0.000 0.267 125 E C -1.518 174.674 176.600 -0.679 0.000 0.887 125 E CA -0.591 55.587 56.400 -0.370 0.000 0.769 125 E CB 2.321 31.897 29.700 -0.207 0.000 1.187 125 E HN 0.224 nan 8.360 nan 0.000 0.416 126 F N 0.756 120.629 119.950 -0.129 0.000 2.593 126 F HA 0.350 4.879 4.527 0.004 0.000 0.320 126 F C -0.086 175.715 175.800 0.003 0.000 1.060 126 F CA -0.829 57.088 58.000 -0.139 0.000 0.940 126 F CB 1.780 40.632 39.000 -0.246 0.000 1.268 126 F HN 0.288 nan 8.300 nan 0.000 0.475 127 Q N 0.446 120.447 119.800 0.335 0.000 2.423 127 Q HA 0.550 4.892 4.340 0.004 0.000 0.278 127 Q C -1.490 174.649 176.000 0.231 0.000 1.097 127 Q CA -1.419 54.507 55.803 0.205 0.000 0.809 127 Q CB 2.615 31.433 28.738 0.134 0.000 1.391 127 Q HN 0.474 nan 8.270 nan 0.000 0.428 128 K N 1.162 121.648 120.400 0.144 0.000 2.380 128 K HA 0.063 4.385 4.320 0.004 0.000 0.267 128 K C -0.393 176.274 176.600 0.112 0.000 0.990 128 K CA 0.157 56.515 56.287 0.118 0.000 0.946 128 K CB 0.070 32.620 32.500 0.084 0.000 0.937 128 K HN 0.742 nan 8.250 nan 0.000 0.491 129 N N 0.607 119.364 118.700 0.096 0.000 2.714 129 N HA -0.203 4.539 4.740 0.004 0.000 0.250 129 N C -1.337 174.218 175.510 0.074 0.000 1.117 129 N CA 1.207 54.303 53.050 0.075 0.000 0.719 129 N CB -0.717 37.806 38.487 0.059 0.000 1.081 129 N HN 0.440 nan 8.380 nan 0.000 0.557 130 K N 0.295 120.766 120.400 0.117 0.000 2.316 130 K HA 0.324 4.647 4.320 0.004 0.000 0.251 130 K C -1.063 175.566 176.600 0.049 0.000 0.934 130 K CA -0.795 55.525 56.287 0.055 0.000 0.802 130 K CB 1.562 34.092 32.500 0.050 0.000 1.171 130 K HN -0.003 nan 8.250 nan 0.000 0.426 131 D N 1.844 122.176 120.400 -0.113 0.000 2.168 131 D HA 0.299 4.942 4.640 0.004 0.000 0.246 131 D C -0.616 175.504 176.300 -0.301 0.000 1.050 131 D CA 0.026 53.944 54.000 -0.136 0.000 0.857 131 D CB 0.945 41.644 40.800 -0.168 0.000 1.169 131 D HN 0.294 nan 8.370 nan 0.000 0.453 132 Y N 0.462 120.699 120.300 -0.106 0.000 2.598 132 Y HA 0.480 5.033 4.550 0.004 0.000 0.340 132 Y C -0.606 175.189 175.900 -0.175 0.000 1.038 132 Y CA -1.003 57.140 58.100 0.072 0.000 1.100 132 Y CB 1.616 40.254 38.460 0.296 0.000 1.281 132 Y HN 0.227 nan 8.280 nan 0.000 0.488 133 Y N 1.835 122.298 120.300 0.271 0.000 2.421 133 Y HA 0.528 5.080 4.550 0.003 0.000 0.339 133 Y C -1.001 175.013 175.900 0.191 0.000 0.996 133 Y CA -1.186 57.026 58.100 0.186 0.000 1.046 133 Y CB 1.448 39.976 38.460 0.113 0.000 1.226 133 Y HN 0.218 nan 8.280 nan 0.000 0.445 134 I N 5.623 126.392 120.570 0.333 0.000 2.433 134 I HA 0.551 4.723 4.170 0.004 0.000 0.292 134 I C -0.081 176.252 176.117 0.360 0.000 1.001 134 I CA -1.100 60.366 61.300 0.277 0.000 1.119 134 I CB 1.294 39.444 38.000 0.248 0.000 1.289 134 I HN 0.698 nan 8.210 nan 0.000 0.438 135 I N 1.476 122.211 120.570 0.275 0.000 3.264 135 I HA 0.801 4.973 4.170 0.004 0.000 0.315 135 I C -0.874 175.404 176.117 0.268 0.000 1.154 135 I CA -0.640 60.859 61.300 0.331 0.000 0.962 135 I CB 2.604 40.729 38.000 0.209 0.000 1.265 135 I HN 0.472 nan 8.210 nan 0.000 0.463 136 S N 0.526 116.445 115.700 0.364 0.000 2.668 136 S HA 0.428 4.901 4.470 0.004 0.000 0.277 136 S C 0.070 174.828 174.600 0.263 0.000 1.170 136 S CA 0.090 58.477 58.200 0.311 0.000 0.994 136 S CB 1.243 64.683 63.200 0.400 0.000 1.051 136 S HN 0.934 nan 8.310 nan 0.000 0.484 137 T N 0.758 115.431 114.554 0.198 0.000 3.105 137 T HA 0.289 4.642 4.350 0.004 0.000 0.253 137 T C 0.536 175.326 174.700 0.149 0.000 1.047 137 T CA -0.221 61.958 62.100 0.132 0.000 0.944 137 T CB -0.074 68.822 68.868 0.047 0.000 1.016 137 T HN 0.405 nan 8.240 nan 0.000 0.544 138 S N 3.753 119.586 115.700 0.222 0.000 2.572 138 S HA 0.159 4.632 4.470 0.004 0.000 0.279 138 S C 1.316 176.044 174.600 0.215 0.000 1.341 138 S CA -0.392 57.929 58.200 0.202 0.000 1.043 138 S CB 0.513 63.857 63.200 0.239 0.000 0.887 138 S HN 0.735 nan 8.310 nan 0.000 0.516 139 N N 0.824 119.595 118.700 0.117 0.000 2.336 139 N HA 0.127 4.869 4.740 0.004 0.000 0.189 139 N C 0.999 176.558 175.510 0.083 0.000 1.113 139 N CA 0.755 53.870 53.050 0.108 0.000 0.858 139 N CB 0.034 38.557 38.487 0.060 0.000 0.970 139 N HN 0.881 nan 8.380 nan 0.000 0.471 140 G N -0.551 108.214 108.800 -0.058 0.000 2.218 140 G HA2 -0.250 3.712 3.960 0.004 0.000 0.216 140 G HA3 -0.250 3.712 3.960 0.004 0.000 0.216 140 G C 0.050 174.882 174.900 -0.114 0.000 0.994 140 G CA 0.283 45.198 45.100 -0.308 0.000 0.637 140 G HN 0.834 nan 8.290 nan 0.000 0.505 141 S N -0.203 115.486 115.700 -0.019 0.000 2.722 141 S HA 0.740 5.213 4.470 0.004 0.000 0.292 141 S C 1.229 175.754 174.600 -0.124 0.000 1.135 141 S CA -0.006 58.206 58.200 0.021 0.000 1.003 141 S CB 2.065 65.263 63.200 -0.004 0.000 1.067 141 S HN 0.962 nan 8.310 nan 0.000 0.546 142 L N 1.261 122.245 121.223 -0.398 0.000 2.046 142 L HA -0.062 4.281 4.340 0.004 0.000 0.208 142 L C 2.618 179.280 176.870 -0.346 0.000 1.077 142 L CA 2.141 56.514 54.840 -0.778 0.000 0.747 142 L CB -1.114 40.418 42.059 -0.879 0.000 0.896 142 L HN 0.933 nan 8.230 nan 0.000 0.432 143 E N -1.263 118.813 120.200 -0.206 0.000 2.274 143 E HA -0.074 4.278 4.350 0.004 0.000 0.194 143 E C 1.711 178.264 176.600 -0.078 0.000 0.996 143 E CA 1.070 57.398 56.400 -0.120 0.000 0.840 143 E CB -0.588 29.064 29.700 -0.081 0.000 0.772 143 E HN 0.529 nan 8.360 nan 0.000 0.491 144 G N 1.166 109.926 108.800 -0.067 0.000 3.189 144 G HA2 0.099 4.062 3.960 0.004 0.000 0.225 144 G HA3 0.099 4.062 3.960 0.004 0.000 0.225 144 G C 1.241 176.138 174.900 -0.006 0.000 1.159 144 G CA -0.172 44.913 45.100 -0.025 0.000 0.763 144 G HN 0.164 nan 8.290 nan 0.000 0.549 145 L N 0.291 121.496 121.223 -0.030 0.000 2.127 145 L HA 0.012 4.354 4.340 0.004 0.000 0.211 145 L C 1.376 178.276 176.870 0.049 0.000 1.089 145 L CA 1.757 56.605 54.840 0.013 0.000 0.757 145 L CB 0.055 42.105 42.059 -0.014 0.000 0.899 145 L HN 0.050 nan 8.230 nan 0.000 0.434 146 D N -1.140 119.275 120.400 0.026 0.000 2.339 146 D HA 0.017 4.659 4.640 0.004 0.000 0.217 146 D C 0.149 176.469 176.300 0.033 0.000 1.050 146 D CA -0.058 53.965 54.000 0.039 0.000 0.856 146 D CB -0.301 40.508 40.800 0.014 0.000 0.922 146 D HN 0.305 nan 8.370 nan 0.000 0.518 147 N N 2.088 120.806 118.700 0.030 0.000 2.132 147 N HA -0.107 4.636 4.740 0.004 0.000 0.280 147 N C 1.313 176.830 175.510 0.012 0.000 1.318 147 N CA 0.390 53.453 53.050 0.021 0.000 0.822 147 N CB 0.594 39.102 38.487 0.035 0.000 1.058 147 N HN 0.085 nan 8.380 nan 0.000 0.489 148 Q N 0.766 120.556 119.800 -0.016 0.000 2.331 148 Q HA -0.002 4.340 4.340 0.004 0.000 0.203 148 Q C 0.349 176.315 176.000 -0.056 0.000 0.944 148 Q CA 1.048 56.819 55.803 -0.054 0.000 0.892 148 Q CB 0.246 28.949 28.738 -0.058 0.000 0.983 148 Q HN 0.786 nan 8.270 nan 0.000 0.482 149 E N -1.491 118.695 120.200 -0.024 0.000 2.433 149 E HA 0.471 4.823 4.350 0.004 0.000 0.278 149 E C 0.316 176.921 176.600 0.008 0.000 0.976 149 E CA -0.151 56.239 56.400 -0.016 0.000 0.793 149 E CB 1.209 30.894 29.700 -0.025 0.000 1.311 149 E HN 0.046 nan 8.360 nan 0.000 0.460 150 G N 0.825 109.633 108.800 0.013 0.000 2.536 150 G HA2 0.043 4.005 3.960 0.004 0.000 0.277 150 G HA3 0.043 4.005 3.960 0.004 0.000 0.277 150 G C 0.899 175.829 174.900 0.049 0.000 1.155 150 G CA 1.865 46.981 45.100 0.026 0.000 0.960 150 G HN 1.922 nan 8.290 nan 0.000 0.544 151 G N -1.862 106.974 108.800 0.059 0.000 2.550 151 G HA2 0.038 4.000 3.960 0.004 0.000 0.277 151 G HA3 0.038 4.000 3.960 0.004 0.000 0.277 151 G C 1.672 176.631 174.900 0.098 0.000 1.190 151 G CA 2.666 47.823 45.100 0.095 0.000 0.971 151 G HN 2.454 nan 8.290 nan 0.000 0.559 152 V N -1.989 118.011 119.914 0.143 0.000 3.235 152 V HA 0.155 4.277 4.120 0.004 0.000 0.259 152 V C 2.673 178.768 176.094 0.001 0.000 1.133 152 V CA 2.064 64.414 62.300 0.084 0.000 1.128 152 V CB -0.783 31.118 31.823 0.130 0.000 0.757 152 V HN 1.474 nan 8.190 nan 0.000 0.469 153 c N 0.574 119.205 118.600 0.051 0.000 2.432 153 c HA -0.163 4.409 4.570 0.004 0.000 0.277 153 c C 2.795 176.894 174.090 0.015 0.000 1.249 153 c CA 2.178 58.526 56.329 0.032 0.000 1.725 153 c CB -0.346 42.211 42.510 0.078 0.000 2.028 153 c HN 0.737 nan 8.230 nan 0.000 0.477 154 Q N 0.672 120.487 119.800 0.026 0.000 1.994 154 Q HA -0.100 4.243 4.340 0.004 0.000 0.198 154 Q C 2.398 178.406 176.000 0.013 0.000 0.976 154 Q CA 3.343 59.158 55.803 0.019 0.000 0.828 154 Q CB -0.458 28.293 28.738 0.022 0.000 0.894 154 Q HN 0.817 nan 8.270 nan 0.000 0.432 155 T N -1.957 112.607 114.554 0.017 0.000 2.809 155 T HA 0.017 4.369 4.350 0.004 0.000 0.260 155 T C 1.570 176.272 174.700 0.003 0.000 1.039 155 T CA 0.913 63.022 62.100 0.015 0.000 1.141 155 T CB -0.161 68.723 68.868 0.028 0.000 0.869 155 T HN 0.227 nan 8.240 nan 0.000 0.437 156 R N 0.994 121.482 120.500 -0.020 0.000 2.432 156 R HA 0.629 4.971 4.340 0.004 0.000 0.260 156 R C 1.159 177.407 176.300 -0.087 0.000 0.935 156 R CA 0.338 56.409 56.100 -0.049 0.000 1.080 156 R CB 0.204 30.459 30.300 -0.076 0.000 1.155 156 R HN 0.472 nan 8.270 nan 0.000 0.531 157 A N 1.244 124.022 122.820 -0.069 0.000 2.832 157 A HA -0.222 4.101 4.320 0.004 0.000 0.280 157 A C 0.438 177.914 177.584 -0.180 0.000 1.464 157 A CA 0.904 52.909 52.037 -0.053 0.000 0.804 157 A CB -1.905 17.107 19.000 0.020 0.000 1.020 157 A HN 0.341 nan 8.150 nan 0.000 0.563 158 M N -0.147 119.188 119.600 -0.442 0.000 2.685 158 M HA 0.218 4.700 4.480 0.004 0.000 0.316 158 M C 0.302 176.284 176.300 -0.530 0.000 1.523 158 M CA 1.063 55.694 55.300 -1.115 0.000 1.472 158 M CB -0.209 31.634 32.600 -1.261 0.000 1.525 158 M HN 0.412 nan 8.290 nan 0.000 0.471 159 K N 4.196 124.464 120.400 -0.220 0.000 2.616 159 K HA 0.456 4.778 4.320 0.004 0.000 0.255 159 K C -1.754 175.014 176.600 0.280 0.000 0.995 159 K CA -0.411 55.965 56.287 0.149 0.000 0.860 159 K CB 1.563 34.142 32.500 0.131 0.000 1.264 159 K HN 0.581 nan 8.250 nan 0.000 0.451 160 I N 5.195 125.971 120.570 0.343 0.000 2.312 160 I HA 0.239 4.412 4.170 0.004 0.000 0.290 160 I C -0.528 175.667 176.117 0.131 0.000 1.008 160 I CA -1.140 60.318 61.300 0.264 0.000 1.226 160 I CB 1.223 39.418 38.000 0.325 0.000 1.371 160 I HN 0.436 nan 8.210 nan 0.000 0.468 161 L N 8.293 129.513 121.223 -0.006 0.000 2.275 161 L HA 0.506 4.848 4.340 0.004 0.000 0.288 161 L C -0.602 176.138 176.870 -0.217 0.000 1.046 161 L CA 0.026 54.729 54.840 -0.229 0.000 0.805 161 L CB 1.027 42.940 42.059 -0.242 0.000 1.193 161 L HN 0.541 nan 8.230 nan 0.000 0.426 162 M N 5.857 125.332 119.600 -0.208 0.000 2.043 162 M HA 0.381 4.863 4.480 0.004 0.000 0.322 162 M C -0.462 175.739 176.300 -0.165 0.000 0.962 162 M CA -0.319 54.886 55.300 -0.159 0.000 0.927 162 M CB 1.083 33.689 32.600 0.010 0.000 1.466 162 M HN 0.412 nan 8.290 nan 0.000 0.412 163 K N 3.296 123.509 120.400 -0.312 0.000 2.206 163 K HA 0.342 4.665 4.320 0.004 0.000 0.268 163 K C -0.695 175.829 176.600 -0.126 0.000 1.111 163 K CA -0.368 55.783 56.287 -0.227 0.000 0.955 163 K CB 0.464 32.739 32.500 -0.376 0.000 1.406 163 K HN 0.420 nan 8.250 nan 0.000 0.427 164 V N 1.858 121.763 119.914 -0.015 0.000 2.521 164 V HA 0.122 4.245 4.120 0.004 0.000 0.286 164 V C 1.388 177.492 176.094 0.017 0.000 1.034 164 V CA 0.539 62.812 62.300 -0.044 0.000 1.045 164 V CB 0.612 32.482 31.823 0.078 0.000 0.974 164 V HN 1.089 nan 8.190 nan 0.000 0.480 165 G N 3.671 112.459 108.800 -0.019 0.000 2.160 165 G HA2 -0.223 3.739 3.960 0.004 0.000 0.251 165 G HA3 -0.223 3.739 3.960 0.004 0.000 0.251 165 G C 0.050 174.977 174.900 0.045 0.000 1.008 165 G CA 0.489 45.601 45.100 0.020 0.000 0.724 165 G HN 0.684 nan 8.290 nan 0.000 0.514 166 Q N -0.160 119.686 119.800 0.075 0.000 2.576 166 Q HA 0.517 4.860 4.340 0.004 0.000 0.249 166 Q C 0.207 176.278 176.000 0.117 0.000 1.041 166 Q CA -0.601 55.269 55.803 0.111 0.000 0.928 166 Q CB 0.987 29.815 28.738 0.150 0.000 1.302 166 Q HN 0.423 nan 8.270 nan 0.000 0.504 167 D N 0.000 120.443 120.400 0.071 0.000 6.856 167 D HA 0.000 4.642 4.640 0.004 0.000 0.175 167 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 167 D CB 0.000 40.756 40.800 -0.073 0.000 0.688 167 D HN 0.000 nan 8.370 nan 0.000 0.683