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 3ma5_1_C DATA FIRST_RESID 60 DATA SEQUENCE DPFTRYALAQ EHLKHDNASR ALALFEELVE TDPDYVGTYY HLGKLYERLD DATA SEQUENCE RTDDAIDTYA QGIEVAREEG TQKDLSELQD AKLKAEGLE 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 60 D HA 0.000 nan 4.640 nan 0.000 0.175 60 D C 0.000 176.285 176.300 -0.025 0.000 2.045 60 D CA 0.000 54.014 54.000 0.023 0.000 0.868 60 D CB 0.000 40.844 40.800 0.073 0.000 0.688 61 P HA -0.065 nan 4.420 nan 0.000 0.225 61 P C 1.597 178.692 177.300 -0.342 0.000 1.156 61 P CA 0.268 63.229 63.100 -0.233 0.000 0.787 61 P CB 0.181 31.694 31.700 -0.313 0.000 0.802 62 F N 1.701 121.441 119.950 -0.351 0.000 2.146 62 F HA -0.085 4.443 4.527 0.002 0.000 0.298 62 F C 2.036 177.858 175.800 0.036 0.000 1.096 62 F CA 1.563 59.473 58.000 -0.150 0.000 1.275 62 F CB -1.209 37.821 39.000 0.050 0.000 1.008 62 F HN -0.177 nan 8.300 nan 0.000 0.480 63 T N 0.661 115.081 114.554 -0.222 0.000 2.788 63 T HA -0.179 4.172 4.350 0.002 0.000 0.268 63 T C 2.033 176.574 174.700 -0.266 0.000 1.044 63 T CA 1.783 63.696 62.100 -0.311 0.000 1.139 63 T CB -0.172 68.623 68.868 -0.120 0.000 0.867 63 T HN 0.229 nan 8.240 nan 0.000 0.454 64 R N -0.460 119.935 120.500 -0.175 0.000 2.115 64 R HA 0.008 4.349 4.340 0.002 0.000 0.226 64 R C 2.184 178.386 176.300 -0.164 0.000 1.100 64 R CA 0.959 56.969 56.100 -0.149 0.000 0.980 64 R CB -0.404 29.834 30.300 -0.103 0.000 0.875 64 R HN 0.474 nan 8.270 nan 0.000 0.445 65 Y N 1.021 121.187 120.300 -0.224 0.000 2.181 65 Y HA -0.187 4.365 4.550 0.002 0.000 0.288 65 Y C 2.183 177.997 175.900 -0.144 0.000 1.146 65 Y CA 1.375 59.434 58.100 -0.069 0.000 1.164 65 Y CB -0.382 38.126 38.460 0.080 0.000 0.982 65 Y HN 0.040 nan 8.280 nan 0.000 0.515 66 A N 0.094 122.648 122.820 -0.443 0.000 1.902 66 A HA -0.149 4.173 4.320 0.002 0.000 0.217 66 A C 2.134 179.473 177.584 -0.408 0.000 1.181 66 A CA 1.666 53.409 52.037 -0.491 0.000 0.623 66 A CB -1.167 17.464 19.000 -0.615 0.000 0.818 66 A HN 0.483 nan 8.150 nan 0.000 0.443 67 L N -0.142 120.869 121.223 -0.353 0.000 1.989 67 L HA -0.166 4.175 4.340 0.002 0.000 0.211 67 L C 2.920 179.601 176.870 -0.315 0.000 1.071 67 L CA 2.153 56.813 54.840 -0.300 0.000 0.749 67 L CB -1.081 40.858 42.059 -0.200 0.000 0.890 67 L HN 0.400 nan 8.230 nan 0.000 0.431 68 A N -1.806 120.788 122.820 -0.377 0.000 2.024 68 A HA -0.242 4.080 4.320 0.002 0.000 0.220 68 A C 2.146 179.422 177.584 -0.513 0.000 1.164 68 A CA 1.656 53.356 52.037 -0.562 0.000 0.643 68 A CB -0.421 17.912 19.000 -1.111 0.000 0.806 68 A HN 0.646 nan 8.150 nan 0.000 0.451 69 Q N -1.365 118.166 119.800 -0.448 0.000 2.354 69 Q HA -0.026 4.316 4.340 0.002 0.000 0.203 69 Q C 1.540 177.368 176.000 -0.286 0.000 0.933 69 Q CA 0.421 56.019 55.803 -0.340 0.000 0.901 69 Q CB 0.079 28.574 28.738 -0.405 0.000 1.007 69 Q HN 0.596 nan 8.270 nan 0.000 0.495 70 E N 0.223 120.224 120.200 -0.332 0.000 2.112 70 E HA -0.111 4.240 4.350 0.002 0.000 0.190 70 E C 1.489 177.892 176.600 -0.330 0.000 0.979 70 E CA 0.796 56.973 56.400 -0.372 0.000 0.814 70 E CB 0.094 29.567 29.700 -0.379 0.000 0.762 70 E HN 0.399 nan 8.360 nan 0.000 0.460 71 H N -0.083 118.886 119.070 -0.169 0.000 2.567 71 H HA 0.029 4.586 4.556 0.002 0.000 0.276 71 H C 1.796 177.067 175.328 -0.096 0.000 1.016 71 H CA 0.518 56.507 56.048 -0.099 0.000 1.186 71 H CB 0.254 29.929 29.762 -0.144 0.000 1.351 71 H HN 0.140 nan 8.280 nan 0.000 0.605 72 L N -0.580 120.614 121.223 -0.049 0.000 2.500 72 L HA 0.042 4.383 4.340 0.002 0.000 0.219 72 L C 1.900 178.736 176.870 -0.058 0.000 1.057 72 L CA 0.307 55.128 54.840 -0.033 0.000 0.854 72 L CB 0.201 42.239 42.059 -0.036 0.000 1.078 72 L HN -0.026 nan 8.230 nan 0.000 0.480 73 K N -0.719 119.583 120.400 -0.164 0.000 2.486 73 K HA -0.006 4.315 4.320 0.002 0.000 0.194 73 K C 0.936 177.423 176.600 -0.189 0.000 1.033 73 K CA 0.534 56.698 56.287 -0.205 0.000 1.004 73 K CB 0.196 32.511 32.500 -0.308 0.000 0.798 73 K HN 0.308 nan 8.250 nan 0.000 0.495 74 H N -0.574 118.483 119.070 -0.021 0.000 2.893 74 H HA 0.046 4.603 4.556 0.002 0.000 0.270 74 H C -0.164 175.169 175.328 0.009 0.000 1.095 74 H CA -0.033 56.010 56.048 -0.008 0.000 1.186 74 H CB 0.699 30.455 29.762 -0.010 0.000 1.562 74 H HN 0.152 nan 8.280 nan 0.000 0.536 75 D N 0.550 121.018 120.400 0.114 0.000 3.090 75 D HA -0.175 4.467 4.640 0.002 0.000 0.215 75 D C -0.787 175.550 176.300 0.062 0.000 1.140 75 D CA 0.350 54.394 54.000 0.072 0.000 0.937 75 D CB -1.705 39.130 40.800 0.058 0.000 1.108 75 D HN 0.237 nan 8.370 nan 0.000 0.420 76 N N 0.102 118.852 118.700 0.084 0.000 2.971 76 N HA 0.438 5.179 4.740 0.002 0.000 0.294 76 N C 1.365 176.866 175.510 -0.014 0.000 1.210 76 N CA 0.569 53.632 53.050 0.022 0.000 1.157 76 N CB 0.333 38.822 38.487 0.004 0.000 1.450 76 N HN 0.384 nan 8.380 nan 0.000 0.527 77 A N 0.608 123.430 122.820 0.003 0.000 1.909 77 A HA -0.300 4.021 4.320 0.002 0.000 0.221 77 A C 2.306 179.882 177.584 -0.014 0.000 1.223 77 A CA 2.280 54.321 52.037 0.008 0.000 0.658 77 A CB -0.695 18.318 19.000 0.021 0.000 0.831 77 A HN 0.496 nan 8.150 nan 0.000 0.462 78 S N -2.221 113.458 115.700 -0.035 0.000 2.501 78 S HA 0.008 4.479 4.470 0.002 0.000 0.220 78 S C 2.003 176.536 174.600 -0.113 0.000 0.997 78 S CA 0.275 58.448 58.200 -0.046 0.000 0.919 78 S CB -0.298 62.885 63.200 -0.027 0.000 0.778 78 S HN 0.480 nan 8.310 nan 0.000 0.523 79 R N 1.531 121.918 120.500 -0.189 0.000 2.090 79 R HA 0.186 4.528 4.340 0.002 0.000 0.228 79 R C 2.390 178.499 176.300 -0.317 0.000 1.110 79 R CA 1.221 57.123 56.100 -0.330 0.000 0.973 79 R CB -1.462 28.460 30.300 -0.629 0.000 0.869 79 R HN 0.473 nan 8.270 nan 0.000 0.440 80 A N 1.611 124.281 122.820 -0.250 0.000 1.834 80 A HA -0.190 4.132 4.320 0.002 0.000 0.216 80 A C 2.166 179.526 177.584 -0.372 0.000 1.203 80 A CA 1.547 53.380 52.037 -0.340 0.000 0.621 80 A CB -0.988 17.890 19.000 -0.202 0.000 0.841 80 A HN 0.238 nan 8.150 nan 0.000 0.446 81 L N -0.141 121.012 121.223 -0.117 0.000 2.123 81 L HA -0.264 4.077 4.340 0.002 0.000 0.217 81 L C 2.586 179.449 176.870 -0.013 0.000 1.081 81 L CA 2.638 57.488 54.840 0.017 0.000 0.772 81 L CB -0.846 41.242 42.059 0.047 0.000 0.890 81 L HN 0.428 nan 8.230 nan 0.000 0.437 82 A N -0.874 121.900 122.820 -0.076 0.000 1.877 82 A HA -0.154 4.167 4.320 0.002 0.000 0.216 82 A C 2.271 179.813 177.584 -0.069 0.000 1.186 82 A CA 1.940 53.941 52.037 -0.059 0.000 0.620 82 A CB -0.834 18.114 19.000 -0.087 0.000 0.822 82 A HN 0.511 nan 8.150 nan 0.000 0.443 83 L N -1.831 119.295 121.223 -0.160 0.000 2.056 83 L HA -0.155 4.187 4.340 0.002 0.000 0.207 83 L C 2.498 179.328 176.870 -0.065 0.000 1.078 83 L CA 1.075 55.816 54.840 -0.164 0.000 0.749 83 L CB -0.529 41.359 42.059 -0.285 0.000 0.901 83 L HN 0.335 nan 8.230 nan 0.000 0.433 84 F N 0.651 120.568 119.950 -0.055 0.000 2.069 84 F HA -0.228 4.300 4.527 0.002 0.000 0.298 84 F C 2.580 178.340 175.800 -0.067 0.000 1.113 84 F CA 1.360 59.324 58.000 -0.061 0.000 1.214 84 F CB -0.868 38.072 39.000 -0.099 0.000 0.978 84 F HN 0.086 nan 8.300 nan 0.000 0.474 85 E N -0.275 120.016 120.200 0.152 0.000 2.085 85 E HA -0.272 4.080 4.350 0.002 0.000 0.194 85 E C 2.120 178.764 176.600 0.073 0.000 0.994 85 E CA 1.525 57.983 56.400 0.097 0.000 0.801 85 E CB -0.302 29.461 29.700 0.104 0.000 0.743 85 E HN 0.480 nan 8.360 nan 0.000 0.453 86 E N 0.539 120.770 120.200 0.052 0.000 2.274 86 E HA -0.143 4.208 4.350 0.002 0.000 0.194 86 E C 2.016 178.638 176.600 0.036 0.000 0.996 86 E CA 0.242 56.662 56.400 0.034 0.000 0.840 86 E CB 0.095 29.800 29.700 0.009 0.000 0.772 86 E HN 0.231 nan 8.360 nan 0.000 0.491 87 L N -0.036 121.218 121.223 0.052 0.000 2.027 87 L HA -0.164 4.177 4.340 0.002 0.000 0.206 87 L C 2.378 179.270 176.870 0.037 0.000 1.074 87 L CA 0.724 55.594 54.840 0.050 0.000 0.745 87 L CB -0.160 41.972 42.059 0.121 0.000 0.898 87 L HN 0.109 nan 8.230 nan 0.000 0.433 88 V N 0.591 120.516 119.914 0.018 0.000 2.233 88 V HA -0.358 3.763 4.120 0.002 0.000 0.247 88 V C 2.470 178.614 176.094 0.083 0.000 1.050 88 V CA 2.335 64.648 62.300 0.022 0.000 1.010 88 V CB -0.862 30.996 31.823 0.059 0.000 0.637 88 V HN 0.668 nan 8.190 nan 0.000 0.444 89 E N 1.386 121.631 120.200 0.075 0.000 2.049 89 E HA -0.323 4.029 4.350 0.002 0.000 0.198 89 E C 2.135 178.773 176.600 0.062 0.000 1.007 89 E CA 2.613 59.055 56.400 0.071 0.000 0.809 89 E CB -0.741 28.994 29.700 0.057 0.000 0.749 89 E HN 0.707 nan 8.360 nan 0.000 0.450 90 T N -1.996 112.588 114.554 0.050 0.000 2.812 90 T HA -0.090 4.261 4.350 0.002 0.000 0.264 90 T C 0.222 174.955 174.700 0.055 0.000 1.042 90 T CA 1.282 63.408 62.100 0.042 0.000 1.140 90 T CB -0.220 68.663 68.868 0.025 0.000 0.870 90 T HN 0.147 nan 8.240 nan 0.000 0.445 91 D N 2.024 122.464 120.400 0.066 0.000 2.400 91 D HA 0.348 4.990 4.640 0.002 0.000 0.272 91 D C -2.249 174.137 176.300 0.143 0.000 1.220 91 D CA -1.551 52.508 54.000 0.099 0.000 0.897 91 D CB 1.994 42.842 40.800 0.080 0.000 1.134 91 D HN 0.140 nan 8.370 nan 0.000 0.507 92 P HA -0.093 nan 4.420 nan 0.000 0.219 92 P C 0.800 178.291 177.300 0.318 0.000 1.150 92 P CA 0.850 64.100 63.100 0.249 0.000 0.814 92 P CB 0.217 32.035 31.700 0.197 0.000 0.787 93 D N -2.250 118.284 120.400 0.224 0.000 2.328 93 D HA -0.103 4.538 4.640 0.002 0.000 0.226 93 D C -0.154 176.260 176.300 0.190 0.000 1.066 93 D CA -0.439 53.677 54.000 0.192 0.000 0.861 93 D CB -0.968 39.904 40.800 0.121 0.000 0.912 93 D HN 0.166 nan 8.370 nan 0.000 0.521 94 Y N 1.621 121.984 120.300 0.106 0.000 2.504 94 Y HA 0.193 4.744 4.550 0.002 0.000 0.351 94 Y C 1.263 177.207 175.900 0.073 0.000 0.988 94 Y CA -0.634 57.494 58.100 0.047 0.000 1.239 94 Y CB 1.016 39.487 38.460 0.017 0.000 1.128 94 Y HN -0.281 nan 8.280 nan 0.000 0.525 95 V N 5.293 125.058 119.914 -0.249 0.000 2.261 95 V HA -0.280 3.841 4.120 0.002 0.000 0.246 95 V C 2.410 178.461 176.094 -0.071 0.000 1.047 95 V CA 2.290 64.564 62.300 -0.043 0.000 1.015 95 V CB -1.333 30.426 31.823 -0.106 0.000 0.642 95 V HN 1.023 nan 8.190 nan 0.000 0.446 96 G N 0.195 108.761 108.800 -0.390 0.000 2.596 96 G HA2 -0.370 3.592 3.960 0.002 0.000 0.223 96 G HA3 -0.370 3.592 3.960 0.002 0.000 0.223 96 G C 1.594 176.584 174.900 0.149 0.000 1.120 96 G CA 2.048 47.016 45.100 -0.219 0.000 0.752 96 G HN 0.505 nan 8.290 nan 0.000 0.596 97 T N 0.441 115.075 114.554 0.134 0.000 2.624 97 T HA -0.240 4.112 4.350 0.002 0.000 0.268 97 T C 2.053 176.606 174.700 -0.244 0.000 1.041 97 T CA 1.821 63.926 62.100 0.008 0.000 1.159 97 T CB -0.487 68.223 68.868 -0.262 0.000 0.863 97 T HN 0.511 nan 8.240 nan 0.000 0.434 98 Y N -0.130 120.182 120.300 0.020 0.000 2.114 98 Y HA -0.139 4.412 4.550 0.002 0.000 0.284 98 Y C 2.424 178.334 175.900 0.017 0.000 1.143 98 Y CA 1.392 59.487 58.100 -0.009 0.000 1.135 98 Y CB -0.859 37.634 38.460 0.055 0.000 0.980 98 Y HN 0.218 nan 8.280 nan 0.000 0.499 99 Y N 0.447 120.799 120.300 0.086 0.000 2.081 99 Y HA -0.363 4.189 4.550 0.002 0.000 0.280 99 Y C 2.639 178.496 175.900 -0.072 0.000 1.163 99 Y CA 2.111 60.220 58.100 0.015 0.000 1.135 99 Y CB -0.623 37.707 38.460 -0.217 0.000 0.970 99 Y HN 0.162 nan 8.280 nan 0.000 0.498 100 H N -0.518 118.570 119.070 0.030 0.000 2.321 100 H HA -0.156 4.402 4.556 0.002 0.000 0.300 100 H C 2.256 177.259 175.328 -0.543 0.000 1.087 100 H CA 1.707 57.605 56.048 -0.250 0.000 1.319 100 H CB -0.800 28.800 29.762 -0.268 0.000 1.379 100 H HN 0.448 nan 8.280 nan 0.000 0.501 101 L N 1.048 121.862 121.223 -0.682 0.000 2.083 101 L HA -0.026 4.315 4.340 0.002 0.000 0.209 101 L C 2.418 178.978 176.870 -0.517 0.000 1.083 101 L CA 2.039 56.472 54.840 -0.679 0.000 0.752 101 L CB -1.045 40.656 42.059 -0.597 0.000 0.899 101 L HN 0.240 nan 8.230 nan 0.000 0.433 102 G N -0.630 107.963 108.800 -0.344 0.000 2.402 102 G HA2 -0.208 3.754 3.960 0.002 0.000 0.216 102 G HA3 -0.208 3.754 3.960 0.002 0.000 0.216 102 G C 1.541 176.363 174.900 -0.129 0.000 1.162 102 G CA 0.505 45.391 45.100 -0.357 0.000 0.777 102 G HN 0.309 nan 8.290 nan 0.000 0.539 103 K N -0.012 120.328 120.400 -0.100 0.000 2.152 103 K HA 0.007 4.328 4.320 0.002 0.000 0.206 103 K C 2.326 178.928 176.600 0.004 0.000 1.048 103 K CA 0.408 56.664 56.287 -0.051 0.000 0.933 103 K CB -0.682 31.729 32.500 -0.148 0.000 0.721 103 K HN 0.301 nan 8.250 nan 0.000 0.447 104 L N 0.250 121.459 121.223 -0.024 0.000 1.976 104 L HA -0.155 4.187 4.340 0.002 0.000 0.209 104 L C 2.107 179.043 176.870 0.109 0.000 1.071 104 L CA 1.667 56.526 54.840 0.031 0.000 0.746 104 L CB -0.941 41.116 42.059 -0.005 0.000 0.890 104 L HN 0.099 nan 8.230 nan 0.000 0.432 105 Y N 0.558 120.846 120.300 -0.020 0.000 2.348 105 Y HA -0.257 4.294 4.550 0.002 0.000 0.285 105 Y C 2.550 178.432 175.900 -0.030 0.000 1.173 105 Y CA 1.352 59.430 58.100 -0.038 0.000 1.263 105 Y CB -0.614 37.789 38.460 -0.095 0.000 0.974 105 Y HN 0.478 nan 8.280 nan 0.000 0.547 106 E N -0.980 119.304 120.200 0.141 0.000 2.127 106 E HA -0.055 4.296 4.350 0.002 0.000 0.191 106 E C 2.243 178.887 176.600 0.074 0.000 0.964 106 E CA -0.022 56.433 56.400 0.090 0.000 0.832 106 E CB -0.127 29.628 29.700 0.091 0.000 0.790 106 E HN 0.244 nan 8.360 nan 0.000 0.465 107 R N 0.952 121.497 120.500 0.074 0.000 2.193 107 R HA -0.060 4.282 4.340 0.002 0.000 0.229 107 R C 1.022 177.360 176.300 0.063 0.000 1.110 107 R CA 0.792 56.930 56.100 0.062 0.000 0.988 107 R CB 0.090 30.427 30.300 0.062 0.000 0.871 107 R HN 0.134 nan 8.270 nan 0.000 0.458 108 L N 0.812 122.084 121.223 0.082 0.000 3.094 108 L HA 0.205 4.547 4.340 0.002 0.000 0.254 108 L C -0.625 176.278 176.870 0.054 0.000 1.298 108 L CA -0.326 54.559 54.840 0.076 0.000 1.050 108 L CB 0.496 42.621 42.059 0.109 0.000 1.420 108 L HN 0.060 nan 8.230 nan 0.000 0.548 109 D N 0.664 121.088 120.400 0.041 0.000 2.913 109 D HA -0.226 4.416 4.640 0.002 0.000 0.228 109 D C 0.839 177.132 176.300 -0.011 0.000 1.180 109 D CA 0.912 54.922 54.000 0.017 0.000 0.761 109 D CB -0.446 40.361 40.800 0.011 0.000 1.085 109 D HN 0.302 nan 8.370 nan 0.000 0.420 110 R N -0.117 120.369 120.500 -0.022 0.000 3.863 110 R HA 0.145 4.487 4.340 0.002 0.000 0.304 110 R C 0.974 177.198 176.300 -0.127 0.000 1.485 110 R CA -0.003 56.020 56.100 -0.127 0.000 1.355 110 R CB 0.168 30.304 30.300 -0.273 0.000 1.457 110 R HN 0.155 nan 8.270 nan 0.000 0.669 111 T N 0.603 115.125 114.554 -0.054 0.000 2.720 111 T HA -0.152 4.200 4.350 0.002 0.000 0.268 111 T C 0.895 175.565 174.700 -0.050 0.000 1.037 111 T CA 1.664 63.748 62.100 -0.026 0.000 1.144 111 T CB 0.030 68.900 68.868 0.004 0.000 0.864 111 T HN 0.378 nan 8.240 nan 0.000 0.444 112 D N 0.947 121.305 120.400 -0.071 0.000 2.144 112 D HA -0.063 4.578 4.640 0.002 0.000 0.200 112 D C 1.803 178.039 176.300 -0.107 0.000 0.978 112 D CA 0.855 54.815 54.000 -0.067 0.000 0.833 112 D CB -0.242 40.520 40.800 -0.063 0.000 0.961 112 D HN 0.303 nan 8.370 nan 0.000 0.470 113 D N -0.095 120.186 120.400 -0.198 0.000 2.224 113 D HA -0.007 4.634 4.640 0.002 0.000 0.205 113 D C 1.962 178.153 176.300 -0.181 0.000 0.965 113 D CA 0.898 54.717 54.000 -0.302 0.000 0.852 113 D CB -0.285 40.104 40.800 -0.685 0.000 0.947 113 D HN 0.168 nan 8.370 nan 0.000 0.494 114 A N 0.609 123.352 122.820 -0.129 0.000 1.877 114 A HA -0.123 4.199 4.320 0.002 0.000 0.216 114 A C 2.264 179.585 177.584 -0.439 0.000 1.186 114 A CA 0.855 52.799 52.037 -0.154 0.000 0.620 114 A CB -0.693 18.238 19.000 -0.114 0.000 0.822 114 A HN 0.184 nan 8.150 nan 0.000 0.443 115 I N 0.006 120.471 120.570 -0.175 0.000 2.226 115 I HA -0.228 3.944 4.170 0.002 0.000 0.245 115 I C 1.505 177.607 176.117 -0.025 0.000 1.100 115 I CA 1.446 62.733 61.300 -0.021 0.000 1.374 115 I CB -0.473 37.562 38.000 0.059 0.000 1.057 115 I HN 0.311 nan 8.210 nan 0.000 0.413 116 D N 0.169 120.543 120.400 -0.043 0.000 2.350 116 D HA -0.114 4.527 4.640 0.002 0.000 0.216 116 D C 1.978 178.273 176.300 -0.007 0.000 0.968 116 D CA 1.176 55.167 54.000 -0.015 0.000 0.894 116 D CB 0.103 40.894 40.800 -0.015 0.000 0.909 116 D HN 0.348 nan 8.370 nan 0.000 0.520 117 T N -0.141 114.384 114.554 -0.049 0.000 2.901 117 T HA -0.073 4.278 4.350 0.002 0.000 0.252 117 T C 1.620 176.319 174.700 -0.002 0.000 1.035 117 T CA 0.336 62.437 62.100 0.002 0.000 1.142 117 T CB -0.099 68.763 68.868 -0.010 0.000 0.869 117 T HN 0.070 nan 8.240 nan 0.000 0.442 118 Y N 1.994 122.319 120.300 0.041 0.000 2.207 118 Y HA -0.000 4.551 4.550 0.002 0.000 0.287 118 Y C 2.682 178.546 175.900 -0.061 0.000 1.156 118 Y CA 0.178 58.278 58.100 0.001 0.000 1.182 118 Y CB -1.315 37.151 38.460 0.010 0.000 0.979 118 Y HN 0.201 nan 8.280 nan 0.000 0.521 119 A N -0.115 122.765 122.820 0.099 0.000 1.865 119 A HA -0.221 4.101 4.320 0.002 0.000 0.217 119 A C 2.210 179.741 177.584 -0.088 0.000 1.191 119 A CA 1.736 53.780 52.037 0.012 0.000 0.623 119 A CB -0.638 18.368 19.000 0.010 0.000 0.826 119 A HN 0.320 nan 8.150 nan 0.000 0.444 120 Q N -0.482 119.221 119.800 -0.162 0.000 2.170 120 Q HA -0.116 4.226 4.340 0.002 0.000 0.203 120 Q C 2.169 177.816 176.000 -0.589 0.000 0.976 120 Q CA 1.436 57.049 55.803 -0.317 0.000 0.858 120 Q CB -0.942 27.611 28.738 -0.310 0.000 0.907 120 Q HN 0.680 nan 8.270 nan 0.000 0.433 121 G N 0.783 109.204 108.800 -0.631 0.000 2.421 121 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 121 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 121 G C 1.552 176.317 174.900 -0.226 0.000 1.171 121 G CA 0.564 45.333 45.100 -0.552 0.000 0.775 121 G HN 0.342 nan 8.290 nan 0.000 0.543 122 I N 0.287 120.782 120.570 -0.126 0.000 2.361 122 I HA -0.107 4.064 4.170 0.002 0.000 0.251 122 I C 2.714 178.782 176.117 -0.082 0.000 1.133 122 I CA 0.943 62.199 61.300 -0.073 0.000 1.413 122 I CB -0.103 37.874 38.000 -0.039 0.000 1.073 122 I HN 0.100 nan 8.210 nan 0.000 0.424 123 E N 0.545 120.679 120.200 -0.110 0.000 2.028 123 E HA -0.180 4.172 4.350 0.002 0.000 0.191 123 E C 2.259 178.813 176.600 -0.076 0.000 0.988 123 E CA 1.643 57.992 56.400 -0.084 0.000 0.799 123 E CB -0.348 29.299 29.700 -0.087 0.000 0.755 123 E HN 0.435 nan 8.360 nan 0.000 0.447 124 V N -0.998 118.850 119.914 -0.109 0.000 2.548 124 V HA -0.013 4.108 4.120 0.002 0.000 0.249 124 V C 2.027 178.099 176.094 -0.036 0.000 1.055 124 V CA 1.691 63.961 62.300 -0.050 0.000 1.065 124 V CB -0.494 31.326 31.823 -0.006 0.000 0.681 124 V HN 0.213 nan 8.190 nan 0.000 0.462 125 A N 1.071 123.860 122.820 -0.053 0.000 1.902 125 A HA -0.200 4.121 4.320 0.002 0.000 0.217 125 A C 2.481 180.041 177.584 -0.041 0.000 1.181 125 A CA 2.007 54.018 52.037 -0.043 0.000 0.623 125 A CB -0.781 18.193 19.000 -0.044 0.000 0.818 125 A HN 0.658 nan 8.150 nan 0.000 0.443 126 R N -0.248 120.228 120.500 -0.040 0.000 2.117 126 R HA -0.186 4.155 4.340 0.002 0.000 0.243 126 R C 1.496 177.779 176.300 -0.027 0.000 1.143 126 R CA 1.951 58.031 56.100 -0.033 0.000 0.968 126 R CB -0.106 30.176 30.300 -0.031 0.000 0.863 126 R HN 0.579 nan 8.270 nan 0.000 0.444 127 E N -0.655 119.530 120.200 -0.024 0.000 2.251 127 E HA -0.028 4.323 4.350 0.002 0.000 0.194 127 E C 1.392 177.981 176.600 -0.018 0.000 0.964 127 E CA 0.444 56.834 56.400 -0.017 0.000 0.868 127 E CB 0.304 29.998 29.700 -0.009 0.000 0.828 127 E HN 0.409 nan 8.360 nan 0.000 0.481 128 E N 0.796 120.982 120.200 -0.023 0.000 2.306 128 E HA 0.154 4.506 4.350 0.002 0.000 0.201 128 E C 1.327 177.895 176.600 -0.054 0.000 0.874 128 E CA 0.512 56.894 56.400 -0.031 0.000 0.972 128 E CB -0.133 29.555 29.700 -0.020 0.000 0.957 128 E HN 0.106 nan 8.360 nan 0.000 0.492 129 G N 1.371 110.137 108.800 -0.057 0.000 2.489 129 G HA2 0.293 4.255 3.960 0.002 0.000 0.271 129 G HA3 0.293 4.255 3.960 0.002 0.000 0.271 129 G C 0.292 175.152 174.900 -0.066 0.000 1.427 129 G CA 0.359 45.414 45.100 -0.074 0.000 1.057 129 G HN 0.190 nan 8.290 nan 0.000 0.532 130 T N -3.527 110.984 114.554 -0.072 0.000 2.922 130 T HA 0.381 4.732 4.350 0.002 0.000 0.281 130 T C 1.053 175.718 174.700 -0.059 0.000 1.005 130 T CA -0.251 61.811 62.100 -0.064 0.000 0.982 130 T CB 1.617 70.444 68.868 -0.070 0.000 1.158 130 T HN 0.362 nan 8.240 nan 0.000 0.566 131 Q N 0.870 120.639 119.800 -0.052 0.000 2.119 131 Q HA -0.107 4.235 4.340 0.002 0.000 0.201 131 Q C 2.205 178.169 176.000 -0.059 0.000 0.972 131 Q CA 2.083 57.857 55.803 -0.049 0.000 0.847 131 Q CB -0.467 28.246 28.738 -0.042 0.000 0.903 131 Q HN 0.819 nan 8.270 nan 0.000 0.433 132 K N -0.426 119.934 120.400 -0.067 0.000 2.097 132 K HA -0.189 4.132 4.320 0.002 0.000 0.206 132 K C 1.082 177.617 176.600 -0.108 0.000 1.049 132 K CA 1.681 57.917 56.287 -0.084 0.000 0.933 132 K CB -0.355 32.093 32.500 -0.086 0.000 0.717 132 K HN 0.117 nan 8.250 nan 0.000 0.442 133 D N 1.494 121.833 120.400 -0.102 0.000 2.092 133 D HA -0.168 4.474 4.640 0.002 0.000 0.193 133 D C 2.019 178.271 176.300 -0.080 0.000 0.994 133 D CA 0.971 54.908 54.000 -0.106 0.000 0.828 133 D CB -0.449 40.300 40.800 -0.084 0.000 0.963 133 D HN 0.129 nan 8.370 nan 0.000 0.450 134 L N 1.026 122.211 121.223 -0.064 0.000 1.971 134 L HA -0.204 4.137 4.340 0.002 0.000 0.215 134 L C 2.307 179.144 176.870 -0.055 0.000 1.072 134 L CA 1.769 56.578 54.840 -0.051 0.000 0.758 134 L CB -0.881 41.150 42.059 -0.046 0.000 0.889 134 L HN -0.099 nan 8.230 nan 0.000 0.433 135 S N -0.811 114.852 115.700 -0.061 0.000 2.370 135 S HA -0.199 4.272 4.470 0.002 0.000 0.226 135 S C 1.760 176.317 174.600 -0.070 0.000 1.033 135 S CA 1.442 59.606 58.200 -0.060 0.000 1.011 135 S CB -0.315 62.850 63.200 -0.058 0.000 0.852 135 S HN 0.521 nan 8.310 nan 0.000 0.457 136 E N 0.940 121.081 120.200 -0.098 0.000 2.007 136 E HA -0.096 4.256 4.350 0.002 0.000 0.194 136 E C 2.093 178.667 176.600 -0.043 0.000 0.999 136 E CA 0.985 57.317 56.400 -0.113 0.000 0.811 136 E CB -0.374 29.148 29.700 -0.297 0.000 0.762 136 E HN 0.368 nan 8.360 nan 0.000 0.450 137 L N 0.936 122.144 121.223 -0.026 0.000 2.270 137 L HA -0.274 4.067 4.340 0.002 0.000 0.217 137 L C 2.454 179.244 176.870 -0.133 0.000 1.107 137 L CA 1.204 56.020 54.840 -0.039 0.000 0.772 137 L CB -0.257 41.819 42.059 0.028 0.000 0.902 137 L HN 0.221 nan 8.230 nan 0.000 0.439 138 Q N -0.914 118.833 119.800 -0.088 0.000 2.269 138 Q HA -0.127 4.214 4.340 0.002 0.000 0.201 138 Q C 1.490 177.434 176.000 -0.093 0.000 0.946 138 Q CA 0.923 56.678 55.803 -0.079 0.000 0.877 138 Q CB 0.208 28.916 28.738 -0.050 0.000 0.963 138 Q HN 0.472 nan 8.270 nan 0.000 0.472 139 D N 0.555 120.899 120.400 -0.093 0.000 2.137 139 D HA -0.049 4.593 4.640 0.002 0.000 0.202 139 D C 1.726 177.947 176.300 -0.131 0.000 0.970 139 D CA 1.104 55.058 54.000 -0.077 0.000 0.837 139 D CB -0.191 40.583 40.800 -0.043 0.000 0.981 139 D HN 0.196 nan 8.370 nan 0.000 0.475 140 A N 0.891 123.571 122.820 -0.233 0.000 1.908 140 A HA -0.255 4.067 4.320 0.002 0.000 0.218 140 A C 2.074 179.329 177.584 -0.548 0.000 1.181 140 A CA 1.927 53.666 52.037 -0.497 0.000 0.627 140 A CB -0.517 17.916 19.000 -0.946 0.000 0.818 140 A HN 0.169 nan 8.150 nan 0.000 0.445 141 K N -1.138 118.999 120.400 -0.439 0.000 2.103 141 K HA -0.038 4.283 4.320 0.002 0.000 0.204 141 K C 1.873 178.465 176.600 -0.014 0.000 1.052 141 K CA 1.052 57.285 56.287 -0.090 0.000 0.945 141 K CB -0.233 32.273 32.500 0.011 0.000 0.722 141 K HN 0.317 nan 8.250 nan 0.000 0.443 142 L N 1.798 122.992 121.223 -0.048 0.000 1.976 142 L HA -0.166 4.175 4.340 0.002 0.000 0.209 142 L C 2.133 179.000 176.870 -0.006 0.000 1.071 142 L CA 1.838 56.667 54.840 -0.018 0.000 0.746 142 L CB -0.402 41.642 42.059 -0.025 0.000 0.890 142 L HN 0.064 nan 8.230 nan 0.000 0.432 143 K N -0.905 119.483 120.400 -0.020 0.000 2.063 143 K HA -0.174 4.148 4.320 0.002 0.000 0.208 143 K C 1.939 178.554 176.600 0.025 0.000 1.048 143 K CA 1.441 57.727 56.287 -0.001 0.000 0.928 143 K CB -0.328 32.166 32.500 -0.010 0.000 0.713 143 K HN 0.467 nan 8.250 nan 0.000 0.442 144 A N 1.048 123.897 122.820 0.048 0.000 2.070 144 A HA -0.184 4.137 4.320 0.002 0.000 0.220 144 A C 1.726 179.359 177.584 0.082 0.000 1.159 144 A CA 1.499 53.602 52.037 0.109 0.000 0.656 144 A CB -0.219 18.941 19.000 0.266 0.000 0.800 144 A HN 0.377 nan 8.150 nan 0.000 0.453 145 E N -1.081 119.155 120.200 0.060 0.000 2.166 145 E HA 0.069 4.421 4.350 0.002 0.000 0.192 145 E C 2.079 178.696 176.600 0.028 0.000 0.967 145 E CA 0.417 56.843 56.400 0.043 0.000 0.840 145 E CB -0.119 29.604 29.700 0.038 0.000 0.795 145 E HN 0.549 nan 8.360 nan 0.000 0.470 146 G N 1.316 110.129 108.800 0.023 0.000 2.658 146 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 146 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 146 G C 1.221 176.132 174.900 0.017 0.000 1.319 146 G CA -0.265 44.844 45.100 0.016 0.000 0.885 146 G HN 0.105 nan 8.290 nan 0.000 0.553 147 L N 1.915 123.149 121.223 0.017 0.000 2.740 147 L HA 0.025 4.366 4.340 0.002 0.000 0.242 147 L C 1.381 178.264 176.870 0.023 0.000 1.175 147 L CA 0.086 54.937 54.840 0.018 0.000 0.859 147 L CB -0.802 41.268 42.059 0.018 0.000 0.992 147 L HN 0.494 nan 8.230 nan 0.000 0.454 148 E N 0.000 120.216 120.200 0.027 0.000 2.725 148 E HA 0.000 4.351 4.350 0.002 0.000 0.291 148 E CA 0.000 56.417 56.400 0.029 0.000 0.976 148 E CB 0.000 29.718 29.700 0.029 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440