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 2wwa_1_K DATA FIRST_RESID 57 DATA SEQUENCE LDSYKVIEQP ITSETAMKKV EDGNILVFQV SMKANKYQIK KAVKELYEVD DATA SEQUENCE VLKVNTLVRP NGTKKAYVRL TADYDALDIA NRI 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 57 L HA 0.000 nan 4.340 nan 0.000 0.249 57 L C 0.000 176.888 176.870 0.030 0.000 1.165 57 L CA 0.000 54.851 54.840 0.019 0.000 0.813 57 L CB 0.000 42.066 42.059 0.011 0.000 0.961 58 D N 1.763 122.188 120.400 0.042 0.000 2.479 58 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 58 D C 0.516 176.884 176.300 0.113 0.000 1.177 58 D CA 0.119 54.161 54.000 0.070 0.000 0.830 58 D CB 1.222 42.063 40.800 0.070 0.000 1.014 58 D HN 0.325 nan 8.370 nan 0.000 0.503 59 S N 0.414 116.150 115.700 0.060 0.000 2.593 59 S HA 0.323 4.793 4.470 -0.000 0.000 0.269 59 S C -0.473 174.155 174.600 0.047 0.000 1.334 59 S CA -0.388 57.809 58.200 -0.005 0.000 1.015 59 S CB 0.364 63.511 63.200 -0.089 0.000 0.912 59 S HN 0.227 nan 8.310 nan 0.000 0.541 60 Y N 0.413 120.716 120.300 0.004 0.000 2.665 60 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 60 Y C 0.461 176.358 175.900 -0.006 0.000 1.085 60 Y CA -1.146 56.955 58.100 0.001 0.000 1.096 60 Y CB 0.754 39.216 38.460 0.004 0.000 1.301 60 Y HN 0.509 nan 8.280 nan 0.000 0.493 61 K N 0.773 121.251 120.400 0.130 0.000 2.404 61 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 61 K C 0.904 177.514 176.600 0.016 0.000 1.023 61 K CA 0.830 57.135 56.287 0.029 0.000 1.094 61 K CB 0.055 32.590 32.500 0.059 0.000 0.841 61 K HN 0.766 nan 8.250 nan 0.000 0.523 62 V N -0.675 119.306 119.914 0.111 0.000 0.682 62 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 62 V C 0.757 176.902 176.094 0.084 0.000 0.923 62 V CA 1.338 63.711 62.300 0.121 0.000 3.127 62 V CB -1.513 30.308 31.823 -0.004 0.000 0.273 62 V HN 0.206 nan 8.190 nan 0.000 0.228 63 I N 2.536 123.111 120.570 0.008 0.000 2.792 63 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 63 I C 1.761 177.923 176.117 0.075 0.000 1.166 63 I CA 1.025 62.343 61.300 0.031 0.000 1.375 63 I CB -0.128 37.855 38.000 -0.029 0.000 1.421 63 I HN 0.554 nan 8.210 nan 0.000 0.544 64 E N 5.180 125.436 120.200 0.094 0.000 2.060 64 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 64 E C 0.308 176.965 176.600 0.094 0.000 0.974 64 E CA 0.639 57.089 56.400 0.083 0.000 0.808 64 E CB 0.210 29.953 29.700 0.072 0.000 0.768 64 E HN 0.671 nan 8.360 nan 0.000 0.453 65 Q N -0.217 119.657 119.800 0.123 0.000 2.527 65 Q HA 0.309 4.649 4.340 -0.000 0.000 0.280 65 Q C -3.121 172.990 176.000 0.186 0.000 0.977 65 Q CA -2.320 53.565 55.803 0.136 0.000 0.837 65 Q CB 1.387 30.176 28.738 0.086 0.000 1.454 65 Q HN -0.195 nan 8.270 nan 0.000 0.387 66 P HA 0.350 nan 4.420 nan 0.000 0.279 66 P C -0.308 176.988 177.300 -0.008 0.000 1.239 66 P CA -0.432 62.722 63.100 0.091 0.000 0.789 66 P CB 1.062 32.742 31.700 -0.033 0.000 0.933 67 I N 1.898 122.433 120.570 -0.058 0.000 2.395 67 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 67 I C -0.195 175.864 176.117 -0.098 0.000 1.023 67 I CA 0.065 61.334 61.300 -0.052 0.000 1.350 67 I CB 0.930 38.912 38.000 -0.030 0.000 1.409 67 I HN 0.260 nan 8.210 nan 0.000 0.507 68 T N 5.617 120.133 114.554 -0.064 0.000 2.848 68 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 68 T C -0.803 173.870 174.700 -0.045 0.000 0.995 68 T CA -0.159 61.900 62.100 -0.068 0.000 0.970 68 T CB 0.706 69.540 68.868 -0.057 0.000 0.976 68 T HN 0.855 nan 8.240 nan 0.000 0.441 69 S N 2.871 118.543 115.700 -0.047 0.000 2.661 69 S HA 0.388 4.858 4.470 -0.000 0.000 0.268 69 S C 0.763 175.342 174.600 -0.034 0.000 1.162 69 S CA -0.517 57.664 58.200 -0.033 0.000 0.817 69 S CB 1.127 64.312 63.200 -0.026 0.000 1.141 69 S HN 0.712 nan 8.310 nan 0.000 0.477 70 E N 0.519 120.705 120.200 -0.024 0.000 2.110 70 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 70 E C 1.590 178.175 176.600 -0.025 0.000 0.988 70 E CA 2.057 58.444 56.400 -0.022 0.000 0.804 70 E CB -0.991 28.701 29.700 -0.014 0.000 0.745 70 E HN 0.631 nan 8.360 nan 0.000 0.458 71 T N -1.061 113.479 114.554 -0.023 0.000 2.942 71 T HA 0.160 4.510 4.350 -0.000 0.000 0.265 71 T C 1.779 176.452 174.700 -0.046 0.000 1.062 71 T CA 1.096 63.183 62.100 -0.022 0.000 1.139 71 T CB -0.406 68.459 68.868 -0.006 0.000 0.883 71 T HN 0.320 nan 8.240 nan 0.000 0.468 72 A N 1.640 124.422 122.820 -0.063 0.000 1.898 72 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 72 A C 2.313 179.827 177.584 -0.115 0.000 1.181 72 A CA 1.299 53.273 52.037 -0.106 0.000 0.620 72 A CB -0.472 18.459 19.000 -0.113 0.000 0.819 72 A HN 0.475 nan 8.150 nan 0.000 0.442 73 M N -0.638 118.911 119.600 -0.084 0.000 2.419 73 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 73 M C 1.756 178.017 176.300 -0.064 0.000 1.082 73 M CA 0.937 56.191 55.300 -0.076 0.000 1.119 73 M CB -0.783 31.783 32.600 -0.057 0.000 1.398 73 M HN 0.330 nan 8.290 nan 0.000 0.453 74 K N 0.808 121.176 120.400 -0.054 0.000 2.097 74 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 74 K C 1.877 178.449 176.600 -0.048 0.000 1.050 74 K CA 1.033 57.296 56.287 -0.040 0.000 0.938 74 K CB 0.013 32.498 32.500 -0.025 0.000 0.718 74 K HN 0.375 nan 8.250 nan 0.000 0.442 75 K N 0.476 120.829 120.400 -0.077 0.000 2.097 75 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 75 K C 2.048 178.588 176.600 -0.099 0.000 1.049 75 K CA 1.076 57.299 56.287 -0.106 0.000 0.933 75 K CB -0.095 32.274 32.500 -0.220 0.000 0.717 75 K HN -0.077 nan 8.250 nan 0.000 0.442 76 V N 1.943 121.796 119.914 -0.101 0.000 2.343 76 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 76 V C 1.962 178.028 176.094 -0.047 0.000 1.051 76 V CA 1.821 64.074 62.300 -0.079 0.000 1.036 76 V CB -0.502 31.270 31.823 -0.085 0.000 0.654 76 V HN 0.338 nan 8.190 nan 0.000 0.451 77 E N 0.017 120.192 120.200 -0.041 0.000 2.072 77 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 77 E C 1.981 178.573 176.600 -0.015 0.000 0.985 77 E CA 1.377 57.761 56.400 -0.027 0.000 0.801 77 E CB -0.210 29.476 29.700 -0.024 0.000 0.750 77 E HN 0.623 nan 8.360 nan 0.000 0.452 78 D N -0.327 120.065 120.400 -0.013 0.000 2.097 78 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 78 D C 1.339 177.646 176.300 0.012 0.000 0.984 78 D CA 1.503 55.505 54.000 0.003 0.000 0.826 78 D CB 0.072 40.879 40.800 0.012 0.000 0.973 78 D HN 0.310 nan 8.370 nan 0.000 0.460 79 G N -0.512 108.296 108.800 0.012 0.000 5.542 79 G HA2 0.031 3.991 3.960 -0.000 0.000 0.207 79 G HA3 0.031 3.991 3.960 -0.000 0.000 0.207 79 G C -0.553 174.367 174.900 0.034 0.000 0.764 79 G CA -0.539 44.578 45.100 0.028 0.000 0.692 79 G HN -0.101 nan 8.290 nan 0.000 0.330 80 N N -0.085 118.631 118.700 0.027 0.000 2.699 80 N HA -0.144 4.596 4.740 -0.000 0.000 0.257 80 N C -0.398 175.136 175.510 0.040 0.000 1.077 80 N CA 0.921 54.009 53.050 0.064 0.000 0.702 80 N CB -1.293 37.285 38.487 0.152 0.000 0.886 80 N HN 0.569 nan 8.380 nan 0.000 0.549 81 I N 0.919 121.462 120.570 -0.044 0.000 2.411 81 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 81 I C 0.533 176.525 176.117 -0.208 0.000 1.012 81 I CA -0.586 60.631 61.300 -0.138 0.000 1.119 81 I CB 1.095 38.955 38.000 -0.233 0.000 1.261 81 I HN -0.009 nan 8.210 nan 0.000 0.448 82 L N 6.351 127.445 121.223 -0.214 0.000 2.421 82 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 82 L C -0.299 176.301 176.870 -0.451 0.000 1.122 82 L CA -0.803 53.807 54.840 -0.383 0.000 0.804 82 L CB 1.881 43.628 42.059 -0.521 0.000 1.150 82 L HN 0.339 nan 8.230 nan 0.000 0.457 83 V N 1.755 121.304 119.914 -0.609 0.000 2.808 83 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 83 V C -1.322 174.472 176.094 -0.499 0.000 1.099 83 V CA -0.285 61.780 62.300 -0.392 0.000 0.920 83 V CB 1.949 33.595 31.823 -0.295 0.000 1.014 83 V HN 0.532 nan 8.190 nan 0.000 0.425 84 F N 3.129 123.052 119.950 -0.045 0.000 2.654 84 F HA 0.703 5.230 4.527 -0.000 0.000 0.334 84 F C 0.056 175.861 175.800 0.009 0.000 1.078 84 F CA -0.724 57.267 58.000 -0.014 0.000 0.986 84 F CB 2.205 41.200 39.000 -0.007 0.000 1.362 84 F HN 0.348 nan 8.300 nan 0.000 0.498 85 Q N 1.357 121.311 119.800 0.258 0.000 2.356 85 Q HA 0.710 5.050 4.340 -0.000 0.000 0.270 85 Q C -1.407 174.683 176.000 0.150 0.000 1.058 85 Q CA -0.996 54.901 55.803 0.157 0.000 0.802 85 Q CB 3.146 31.945 28.738 0.102 0.000 1.303 85 Q HN 0.529 nan 8.270 nan 0.000 0.444 86 V N -1.538 118.443 119.914 0.112 0.000 3.102 86 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 86 V C 0.048 176.191 176.094 0.081 0.000 1.135 86 V CA -1.028 61.329 62.300 0.094 0.000 1.022 86 V CB 1.769 33.640 31.823 0.081 0.000 1.056 86 V HN 0.759 nan 8.190 nan 0.000 0.436 87 S N 1.708 117.463 115.700 0.092 0.000 2.553 87 S HA 0.052 4.522 4.470 -0.000 0.000 0.271 87 S C 0.907 175.506 174.600 -0.001 0.000 1.362 87 S CA 0.268 58.491 58.200 0.038 0.000 1.010 87 S CB 0.045 63.251 63.200 0.009 0.000 0.865 87 S HN 0.924 nan 8.310 nan 0.000 0.543 88 M N 0.886 120.455 119.600 -0.052 0.000 2.492 88 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 88 M C 0.841 177.093 176.300 -0.079 0.000 1.090 88 M CA 1.492 56.763 55.300 -0.049 0.000 1.110 88 M CB -0.518 32.052 32.600 -0.050 0.000 1.407 88 M HN 0.540 nan 8.290 nan 0.000 0.470 89 K N 0.071 120.364 120.400 -0.177 0.000 2.374 89 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 89 K C 0.559 177.110 176.600 -0.082 0.000 1.023 89 K CA -0.152 55.999 56.287 -0.226 0.000 1.103 89 K CB 0.309 32.489 32.500 -0.534 0.000 0.848 89 K HN 0.220 nan 8.250 nan 0.000 0.528 90 A N 2.032 124.879 122.820 0.044 0.000 2.520 90 A HA 0.049 4.369 4.320 -0.000 0.000 0.235 90 A C -0.045 177.638 177.584 0.165 0.000 1.065 90 A CA 0.165 52.334 52.037 0.221 0.000 0.764 90 A CB 0.057 19.155 19.000 0.163 0.000 1.002 90 A HN 0.264 nan 8.150 nan 0.000 0.502 91 N N -0.439 118.368 118.700 0.178 0.000 2.321 91 N HA 0.333 5.073 4.740 -0.000 0.000 0.290 91 N C 0.682 176.249 175.510 0.095 0.000 1.212 91 N CA -0.739 52.390 53.050 0.131 0.000 0.767 91 N CB 1.250 39.831 38.487 0.158 0.000 1.494 91 N HN 0.375 nan 8.380 nan 0.000 0.479 92 K N 0.846 121.300 120.400 0.090 0.000 2.057 92 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 92 K C 1.296 177.935 176.600 0.065 0.000 1.049 92 K CA 1.352 57.681 56.287 0.071 0.000 0.931 92 K CB -0.584 31.962 32.500 0.076 0.000 0.714 92 K HN 0.627 nan 8.250 nan 0.000 0.440 93 Y N 2.488 122.783 120.300 -0.009 0.000 2.181 93 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 93 Y C 2.112 177.984 175.900 -0.046 0.000 1.146 93 Y CA 1.623 59.708 58.100 -0.025 0.000 1.164 93 Y CB -0.087 38.359 38.460 -0.022 0.000 0.982 93 Y HN 0.146 nan 8.280 nan 0.000 0.515 94 Q N -0.529 119.181 119.800 -0.150 0.000 2.311 94 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 94 Q C 2.176 178.032 176.000 -0.239 0.000 0.954 94 Q CA 1.259 56.913 55.803 -0.247 0.000 0.885 94 Q CB 0.076 28.711 28.738 -0.173 0.000 0.963 94 Q HN 0.545 nan 8.270 nan 0.000 0.471 95 I N 0.793 121.261 120.570 -0.170 0.000 2.286 95 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 95 I C 2.334 178.316 176.117 -0.225 0.000 1.104 95 I CA 0.961 62.152 61.300 -0.182 0.000 1.397 95 I CB -0.140 37.797 38.000 -0.105 0.000 1.072 95 I HN 0.068 nan 8.210 nan 0.000 0.417 96 K N 1.977 122.247 120.400 -0.216 0.000 2.057 96 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 96 K C 2.047 178.488 176.600 -0.265 0.000 1.049 96 K CA 1.805 57.964 56.287 -0.214 0.000 0.931 96 K CB -0.268 32.122 32.500 -0.182 0.000 0.714 96 K HN 0.103 nan 8.250 nan 0.000 0.440 97 K N -0.540 119.627 120.400 -0.389 0.000 2.103 97 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 97 K C 1.970 178.434 176.600 -0.226 0.000 1.052 97 K CA 1.048 57.123 56.287 -0.354 0.000 0.945 97 K CB -0.260 31.939 32.500 -0.502 0.000 0.722 97 K HN 0.250 nan 8.250 nan 0.000 0.443 98 A N 0.467 123.152 122.820 -0.225 0.000 1.898 98 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 98 A C 2.101 179.615 177.584 -0.118 0.000 1.181 98 A CA 1.468 53.401 52.037 -0.174 0.000 0.620 98 A CB -0.430 18.448 19.000 -0.202 0.000 0.819 98 A HN 0.163 nan 8.150 nan 0.000 0.442 99 V N 0.123 119.948 119.914 -0.148 0.000 2.871 99 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 99 V C 2.456 178.580 176.094 0.050 0.000 1.082 99 V CA 1.684 63.968 62.300 -0.027 0.000 1.105 99 V CB -0.491 31.204 31.823 -0.212 0.000 0.713 99 V HN 0.408 nan 8.190 nan 0.000 0.473 100 K N 0.966 121.339 120.400 -0.046 0.000 2.057 100 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 100 K C 1.708 178.306 176.600 -0.004 0.000 1.050 100 K CA 1.510 57.776 56.287 -0.035 0.000 0.935 100 K CB -0.039 32.417 32.500 -0.074 0.000 0.715 100 K HN 0.571 nan 8.250 nan 0.000 0.439 101 E N -0.350 119.836 120.200 -0.025 0.000 2.476 101 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 101 E C 0.940 177.512 176.600 -0.047 0.000 1.029 101 E CA -0.085 56.294 56.400 -0.035 0.000 0.896 101 E CB 0.477 30.143 29.700 -0.055 0.000 1.012 101 E HN 0.150 nan 8.360 nan 0.000 0.475 102 L N -1.089 120.112 121.223 -0.036 0.000 3.086 102 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 102 L C 0.380 177.012 176.870 -0.396 0.000 1.184 102 L CA 0.200 54.918 54.840 -0.203 0.000 1.002 102 L CB 0.597 42.520 42.059 -0.227 0.000 1.383 102 L HN 0.137 nan 8.230 nan 0.000 0.582 103 Y N -1.641 118.693 120.300 0.055 0.000 2.673 103 Y HA 0.168 4.718 4.550 -0.000 0.000 0.289 103 Y C -0.005 175.987 175.900 0.154 0.000 0.975 103 Y CA -0.710 57.475 58.100 0.143 0.000 1.163 103 Y CB 0.771 39.363 38.460 0.220 0.000 1.425 103 Y HN -0.005 nan 8.280 nan 0.000 0.588 104 E N 1.156 121.472 120.200 0.193 0.000 2.807 104 E HA -0.071 4.279 4.350 -0.000 0.000 0.169 104 E C -1.237 175.425 176.600 0.103 0.000 1.548 104 E CA 0.673 57.146 56.400 0.122 0.000 0.697 104 E CB -1.081 28.687 29.700 0.114 0.000 1.106 104 E HN 0.352 nan 8.360 nan 0.000 0.382 105 V N -0.311 119.597 119.914 -0.010 0.000 3.167 105 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 105 V C -0.511 175.525 176.094 -0.097 0.000 1.207 105 V CA -0.431 61.783 62.300 -0.144 0.000 1.059 105 V CB 2.395 33.991 31.823 -0.379 0.000 1.079 105 V HN 0.338 nan 8.190 nan 0.000 0.446 106 D N 0.170 120.502 120.400 -0.114 0.000 2.502 106 D HA 0.628 5.268 4.640 -0.000 0.000 0.249 106 D C -0.909 175.329 176.300 -0.103 0.000 1.092 106 D CA -0.301 53.653 54.000 -0.077 0.000 0.839 106 D CB 2.120 42.900 40.800 -0.034 0.000 1.264 106 D HN 0.651 nan 8.370 nan 0.000 0.511 107 V N 5.203 125.066 119.914 -0.084 0.000 2.465 107 V HA 0.231 4.351 4.120 -0.000 0.000 0.279 107 V C 1.036 177.112 176.094 -0.030 0.000 1.045 107 V CA -0.378 61.879 62.300 -0.072 0.000 0.938 107 V CB 1.480 33.261 31.823 -0.070 0.000 0.986 107 V HN 0.644 nan 8.190 nan 0.000 0.467 108 L N 3.650 124.866 121.223 -0.011 0.000 2.693 108 L HA 0.450 4.790 4.340 -0.000 0.000 0.235 108 L C 0.448 177.334 176.870 0.026 0.000 1.127 108 L CA 0.210 55.056 54.840 0.009 0.000 0.914 108 L CB 0.144 42.212 42.059 0.015 0.000 1.193 108 L HN 0.688 nan 8.230 nan 0.000 0.502 109 K N 0.349 120.771 120.400 0.037 0.000 2.707 109 K HA 0.319 4.639 4.320 -0.000 0.000 0.275 109 K C -1.972 174.672 176.600 0.072 0.000 1.060 109 K CA -0.392 55.924 56.287 0.049 0.000 0.969 109 K CB 1.731 34.266 32.500 0.057 0.000 1.379 109 K HN -0.246 nan 8.250 nan 0.000 0.409 110 V N 3.625 123.573 119.914 0.056 0.000 2.540 110 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 110 V C -0.920 175.207 176.094 0.056 0.000 1.035 110 V CA -0.710 61.632 62.300 0.069 0.000 0.873 110 V CB 1.493 33.341 31.823 0.042 0.000 0.992 110 V HN 0.929 nan 8.190 nan 0.000 0.428 111 N N 1.605 120.350 118.700 0.074 0.000 2.331 111 N HA 0.823 5.563 4.740 -0.000 0.000 0.280 111 N C -0.946 174.607 175.510 0.072 0.000 1.155 111 N CA -0.712 52.358 53.050 0.034 0.000 0.822 111 N CB 2.550 41.011 38.487 -0.045 0.000 1.619 111 N HN 0.621 nan 8.380 nan 0.000 0.476 112 T N -0.803 113.783 114.554 0.052 0.000 2.903 112 T HA 0.758 5.108 4.350 -0.000 0.000 0.299 112 T C -0.889 173.840 174.700 0.047 0.000 1.093 112 T CA -0.737 61.404 62.100 0.068 0.000 1.002 112 T CB 1.116 70.024 68.868 0.066 0.000 1.127 112 T HN 0.493 nan 8.240 nan 0.000 0.488 113 L N 0.888 122.144 121.223 0.054 0.000 2.568 113 L HA 0.653 4.993 4.340 -0.000 0.000 0.257 113 L C -0.708 176.187 176.870 0.041 0.000 1.024 113 L CA -1.498 53.366 54.840 0.039 0.000 0.854 113 L CB 2.464 44.544 42.059 0.034 0.000 1.460 113 L HN 0.580 nan 8.230 nan 0.000 0.409 114 V N 0.895 120.827 119.914 0.030 0.000 2.785 114 V HA 0.495 4.615 4.120 -0.000 0.000 0.300 114 V C -0.056 176.055 176.094 0.028 0.000 1.062 114 V CA -0.458 61.858 62.300 0.027 0.000 1.029 114 V CB 1.429 33.263 31.823 0.019 0.000 1.024 114 V HN 0.686 nan 8.190 nan 0.000 0.477 115 R N 3.953 124.470 120.500 0.027 0.000 2.807 115 R HA 0.469 4.809 4.340 -0.000 0.000 0.276 115 R C -2.044 174.267 176.300 0.019 0.000 0.979 115 R CA -1.768 54.347 56.100 0.026 0.000 0.928 115 R CB 2.350 32.668 30.300 0.030 0.000 1.191 115 R HN 0.497 nan 8.270 nan 0.000 0.471 116 P HA -0.030 nan 4.420 nan 0.000 0.239 116 P C 0.121 177.429 177.300 0.012 0.000 1.184 116 P CA 0.831 63.939 63.100 0.012 0.000 0.760 116 P CB 0.151 31.858 31.700 0.011 0.000 0.884 117 N N -0.424 118.285 118.700 0.015 0.000 2.457 117 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 117 N C 1.475 176.994 175.510 0.015 0.000 1.050 117 N CA 1.487 54.546 53.050 0.016 0.000 0.906 117 N CB -0.080 38.419 38.487 0.019 0.000 0.968 117 N HN 0.150 nan 8.380 nan 0.000 0.445 118 G N -1.237 107.572 108.800 0.016 0.000 2.490 118 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.214 118 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.214 118 G C 0.384 175.293 174.900 0.015 0.000 1.151 118 G CA 0.296 45.403 45.100 0.012 0.000 0.684 118 G HN 0.478 nan 8.290 nan 0.000 0.518 119 T N 1.782 116.349 114.554 0.021 0.000 2.940 119 T HA 0.400 4.750 4.350 -0.000 0.000 0.309 119 T C 0.353 175.076 174.700 0.038 0.000 1.056 119 T CA 0.767 62.884 62.100 0.029 0.000 1.137 119 T CB 0.587 69.477 68.868 0.037 0.000 0.976 119 T HN 0.465 nan 8.240 nan 0.000 0.547 120 K N 4.318 124.744 120.400 0.044 0.000 2.276 120 K HA 0.212 4.532 4.320 -0.000 0.000 0.285 120 K C 0.472 177.115 176.600 0.071 0.000 1.062 120 K CA -0.714 55.603 56.287 0.050 0.000 0.918 120 K CB 0.381 32.909 32.500 0.047 0.000 1.055 120 K HN 0.681 nan 8.250 nan 0.000 0.477 121 K N 1.971 122.416 120.400 0.074 0.000 2.355 121 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 121 K C -0.890 175.782 176.600 0.120 0.000 1.003 121 K CA -0.569 55.775 56.287 0.095 0.000 0.957 121 K CB 1.171 33.721 32.500 0.083 0.000 0.939 121 K HN 0.418 nan 8.250 nan 0.000 0.482 122 A N 3.167 126.082 122.820 0.159 0.000 2.353 122 A HA 0.288 4.608 4.320 -0.000 0.000 0.299 122 A C -1.980 175.744 177.584 0.234 0.000 1.089 122 A CA -0.758 51.390 52.037 0.185 0.000 0.736 122 A CB 0.633 19.735 19.000 0.170 0.000 1.195 122 A HN 0.782 nan 8.150 nan 0.000 0.447 123 Y N 2.972 123.320 120.300 0.080 0.000 2.367 123 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 123 Y C -0.749 175.191 175.900 0.067 0.000 0.979 123 Y CA -0.245 57.890 58.100 0.059 0.000 1.161 123 Y CB 1.166 39.644 38.460 0.030 0.000 1.155 123 Y HN 0.420 nan 8.280 nan 0.000 0.503 124 V N 7.859 127.866 119.914 0.154 0.000 2.409 124 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 124 V C -0.313 175.816 176.094 0.059 0.000 1.017 124 V CA -0.878 61.509 62.300 0.146 0.000 0.841 124 V CB 1.310 33.252 31.823 0.198 0.000 1.003 124 V HN 0.727 nan 8.190 nan 0.000 0.426 125 R N 4.025 124.592 120.500 0.112 0.000 2.457 125 R HA 0.820 5.160 4.340 -0.000 0.000 0.284 125 R C -1.323 174.978 176.300 0.002 0.000 1.024 125 R CA -0.330 55.813 56.100 0.071 0.000 1.025 125 R CB 1.036 31.418 30.300 0.136 0.000 1.063 125 R HN 0.641 nan 8.270 nan 0.000 0.493 126 L N 0.867 122.077 121.223 -0.022 0.000 2.341 126 L HA 0.426 4.766 4.340 -0.000 0.000 0.254 126 L C -0.126 176.736 176.870 -0.013 0.000 1.040 126 L CA -0.957 53.824 54.840 -0.098 0.000 0.837 126 L CB 2.310 44.203 42.059 -0.277 0.000 1.425 126 L HN 0.651 nan 8.230 nan 0.000 0.414 127 T N 0.136 114.676 114.554 -0.024 0.000 2.906 127 T HA 0.104 4.454 4.350 -0.000 0.000 0.320 127 T C 1.186 175.955 174.700 0.116 0.000 1.088 127 T CA 0.316 62.444 62.100 0.047 0.000 1.120 127 T CB 1.089 69.984 68.868 0.046 0.000 1.000 127 T HN 0.728 nan 8.240 nan 0.000 0.550 128 A N 1.751 124.622 122.820 0.084 0.000 1.930 128 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 128 A C 1.921 179.557 177.584 0.088 0.000 1.175 128 A CA 1.200 53.283 52.037 0.078 0.000 0.627 128 A CB -0.335 18.694 19.000 0.049 0.000 0.815 128 A HN 0.844 nan 8.150 nan 0.000 0.443 129 D N -1.891 118.566 120.400 0.095 0.000 2.347 129 D HA -0.063 4.577 4.640 -0.000 0.000 0.215 129 D C 1.428 177.804 176.300 0.127 0.000 0.976 129 D CA 0.629 54.680 54.000 0.086 0.000 0.884 129 D CB -0.198 40.645 40.800 0.071 0.000 0.915 129 D HN 0.582 nan 8.370 nan 0.000 0.526 130 Y N 2.229 122.538 120.300 0.015 0.000 2.145 130 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 130 Y C -0.123 175.789 175.900 0.020 0.000 1.145 130 Y CA 1.586 59.698 58.100 0.021 0.000 1.148 130 Y CB -0.219 38.251 38.460 0.016 0.000 0.981 130 Y HN -0.083 nan 8.280 nan 0.000 0.507 131 D N -1.875 118.458 120.400 -0.112 0.000 5.148 131 D HA -0.115 4.525 4.640 -0.000 0.000 0.234 131 D C 0.059 176.038 176.300 -0.534 0.000 1.348 131 D CA 0.700 54.562 54.000 -0.231 0.000 1.228 131 D CB -0.798 39.908 40.800 -0.156 0.000 0.664 131 D HN 0.547 nan 8.370 nan 0.000 0.328 132 A N 3.548 126.172 122.820 -0.327 0.000 2.348 132 A HA 0.229 4.549 4.320 -0.000 0.000 0.224 132 A C 1.937 179.411 177.584 -0.183 0.000 1.227 132 A CA 0.370 52.218 52.037 -0.315 0.000 0.885 132 A CB 0.014 19.000 19.000 -0.023 0.000 0.933 132 A HN 0.583 nan 8.150 nan 0.000 0.506 133 L N -0.913 120.222 121.223 -0.147 0.000 2.044 133 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 133 L C 1.706 178.523 176.870 -0.089 0.000 1.075 133 L CA 2.102 56.885 54.840 -0.094 0.000 0.747 133 L CB 0.104 42.120 42.059 -0.071 0.000 0.903 133 L HN 0.371 nan 8.230 nan 0.000 0.435 134 D N -1.283 119.051 120.400 -0.110 0.000 2.349 134 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 134 D C 1.529 177.788 176.300 -0.069 0.000 1.063 134 D CA 0.271 54.225 54.000 -0.077 0.000 0.847 134 D CB 0.323 41.080 40.800 -0.072 0.000 0.933 134 D HN 0.369 nan 8.370 nan 0.000 0.513 135 I N -0.678 119.833 120.570 -0.099 0.000 4.082 135 I HA 0.305 4.475 4.170 -0.000 0.000 0.337 135 I C 1.159 177.305 176.117 0.049 0.000 1.352 135 I CA 0.086 61.374 61.300 -0.020 0.000 1.097 135 I CB 0.406 38.373 38.000 -0.054 0.000 1.048 135 I HN -0.003 nan 8.210 nan 0.000 0.393 136 A N 0.064 122.874 122.820 -0.016 0.000 2.348 136 A HA 0.101 4.421 4.320 -0.000 0.000 0.224 136 A C 1.482 179.062 177.584 -0.006 0.000 1.227 136 A CA 0.256 52.291 52.037 -0.004 0.000 0.885 136 A CB -0.399 18.572 19.000 -0.047 0.000 0.933 136 A HN 0.445 nan 8.150 nan 0.000 0.506 137 N N -0.270 118.425 118.700 -0.008 0.000 2.356 137 N HA 0.021 4.761 4.740 -0.000 0.000 0.178 137 N C 1.598 177.111 175.510 0.006 0.000 1.075 137 N CA 0.468 53.514 53.050 -0.008 0.000 0.889 137 N CB -0.177 38.299 38.487 -0.019 0.000 0.999 137 N HN 0.418 nan 8.380 nan 0.000 0.464 138 R N 0.097 120.610 120.500 0.021 0.000 2.073 138 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 138 R C 0.794 177.120 176.300 0.043 0.000 1.120 138 R CA 0.907 57.025 56.100 0.029 0.000 0.967 138 R CB -0.119 30.206 30.300 0.041 0.000 0.862 138 R HN 0.383 nan 8.270 nan 0.000 0.436 139 I N 0.000 120.615 120.570 0.074 0.000 2.984 139 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 139 I CA 0.000 61.348 61.300 0.080 0.000 1.566 139 I CB 0.000 38.095 38.000 0.158 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494