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 3l34_1_D DATA FIRST_RESID 44 DATA SEQUENCE QRXSHHYATI EVSQQLRQLL GDQLVILLRE TPDGQALERS QNDFRRVLEQ DATA SEQUENCE GRANTVDSAE QAALDGVRDA YLQLQAHTPA LLEAPXADND GFSEAFNGLR DATA SEQUENCE LRLQDLQQLA LAGISEA 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.002 176.000 0.003 0.000 1.003 44 Q CA 0.000 55.816 55.803 0.023 0.000 1.022 44 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 48 H N 1.420 120.466 119.070 -0.041 0.000 2.357 48 H HA 0.095 4.654 4.556 0.005 0.000 0.301 48 H C 1.993 177.290 175.328 -0.052 0.000 1.082 48 H CA 2.516 58.513 56.048 -0.086 0.000 1.342 48 H CB -0.216 29.436 29.762 -0.184 0.000 1.389 48 H HN 0.462 nan 8.280 nan 0.000 0.511 49 H N -0.929 118.160 119.070 0.030 0.000 2.387 49 H HA -0.159 4.399 4.556 0.004 0.000 0.299 49 H C 1.730 176.937 175.328 -0.202 0.000 1.099 49 H CA 1.646 57.634 56.048 -0.101 0.000 1.315 49 H CB -0.576 29.124 29.762 -0.103 0.000 1.380 49 H HN 0.509 nan 8.280 nan 0.000 0.513 50 Y N 0.477 120.797 120.300 0.033 0.000 2.314 50 Y HA -0.055 4.498 4.550 0.004 0.000 0.293 50 Y C 2.713 178.568 175.900 -0.075 0.000 1.129 50 Y CA 0.823 58.914 58.100 -0.014 0.000 1.201 50 Y CB -0.226 38.233 38.460 -0.003 0.000 0.999 50 Y HN 0.187 nan 8.280 nan 0.000 0.541 51 A N -0.681 122.131 122.820 -0.013 0.000 1.933 51 A HA -0.177 4.145 4.320 0.005 0.000 0.218 51 A C 2.256 179.744 177.584 -0.161 0.000 1.175 51 A CA 2.215 54.187 52.037 -0.108 0.000 0.628 51 A CB -1.094 17.790 19.000 -0.193 0.000 0.814 51 A HN 0.383 nan 8.150 nan 0.000 0.444 52 T N 0.468 114.879 114.554 -0.239 0.000 2.821 52 T HA -0.053 4.299 4.350 0.005 0.000 0.267 52 T C 1.781 176.420 174.700 -0.102 0.000 1.046 52 T CA 1.196 63.191 62.100 -0.176 0.000 1.139 52 T CB -0.255 68.528 68.868 -0.141 0.000 0.871 52 T HN 0.328 nan 8.240 nan 0.000 0.454 53 I N 1.425 121.940 120.570 -0.092 0.000 2.208 53 I HA -0.140 4.033 4.170 0.005 0.000 0.245 53 I C 2.662 178.755 176.117 -0.041 0.000 1.097 53 I CA 1.494 62.752 61.300 -0.070 0.000 1.363 53 I CB -0.981 36.971 38.000 -0.081 0.000 1.051 53 I HN 0.277 nan 8.210 nan 0.000 0.413 54 E N 1.401 121.586 120.200 -0.026 0.000 2.038 54 E HA -0.166 4.187 4.350 0.005 0.000 0.195 54 E C 2.208 178.771 176.600 -0.060 0.000 1.000 54 E CA 1.555 57.938 56.400 -0.027 0.000 0.803 54 E CB -0.323 29.366 29.700 -0.018 0.000 0.750 54 E HN 0.222 nan 8.360 nan 0.000 0.448 55 V N 0.957 120.822 119.914 -0.082 0.000 2.287 55 V HA -0.320 3.802 4.120 0.005 0.000 0.248 55 V C 2.575 178.598 176.094 -0.118 0.000 1.053 55 V CA 2.198 64.431 62.300 -0.112 0.000 1.027 55 V CB -1.079 30.675 31.823 -0.115 0.000 0.646 55 V HN 0.513 nan 8.190 nan 0.000 0.447 56 S N -0.263 115.385 115.700 -0.087 0.000 2.368 56 S HA -0.331 4.142 4.470 0.005 0.000 0.225 56 S C 1.967 176.534 174.600 -0.055 0.000 1.030 56 S CA 1.839 59.998 58.200 -0.069 0.000 0.999 56 S CB -0.507 62.665 63.200 -0.047 0.000 0.844 56 S HN 0.526 nan 8.310 nan 0.000 0.459 57 Q N 1.281 121.053 119.800 -0.046 0.000 2.079 57 Q HA -0.028 4.315 4.340 0.005 0.000 0.200 57 Q C 2.385 178.362 176.000 -0.038 0.000 0.974 57 Q CA 1.802 57.587 55.803 -0.030 0.000 0.840 57 Q CB -0.494 28.233 28.738 -0.019 0.000 0.898 57 Q HN 0.766 nan 8.270 nan 0.000 0.430 58 Q N -0.511 119.250 119.800 -0.064 0.000 2.084 58 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 58 Q C 2.132 178.067 176.000 -0.108 0.000 0.978 58 Q CA 1.392 57.148 55.803 -0.079 0.000 0.844 58 Q CB -0.130 28.546 28.738 -0.103 0.000 0.898 58 Q HN 0.404 nan 8.270 nan 0.000 0.426 59 L N 0.131 121.240 121.223 -0.189 0.000 2.046 59 L HA -0.193 4.150 4.340 0.005 0.000 0.208 59 L C 2.518 179.410 176.870 0.036 0.000 1.077 59 L CA 1.199 55.864 54.840 -0.291 0.000 0.747 59 L CB -0.383 41.405 42.059 -0.452 0.000 0.896 59 L HN 0.185 nan 8.230 nan 0.000 0.432 60 R N -0.310 120.214 120.500 0.039 0.000 2.096 60 R HA -0.215 4.128 4.340 0.005 0.000 0.235 60 R C 2.272 178.632 176.300 0.099 0.000 1.127 60 R CA 1.453 57.611 56.100 0.097 0.000 0.968 60 R CB -0.293 30.042 30.300 0.058 0.000 0.861 60 R HN 0.287 nan 8.270 nan 0.000 0.440 61 Q N 1.340 121.173 119.800 0.054 0.000 2.030 61 Q HA -0.146 4.197 4.340 0.005 0.000 0.204 61 Q C 1.928 177.986 176.000 0.096 0.000 0.986 61 Q CA 1.688 57.522 55.803 0.052 0.000 0.843 61 Q CB -0.299 28.451 28.738 0.020 0.000 0.904 61 Q HN 0.334 nan 8.270 nan 0.000 0.420 62 L N -0.233 121.064 121.223 0.123 0.000 2.093 62 L HA -0.132 4.211 4.340 0.005 0.000 0.208 62 L C 2.340 179.361 176.870 0.251 0.000 1.085 62 L CA 0.693 55.646 54.840 0.188 0.000 0.755 62 L CB -0.607 41.586 42.059 0.223 0.000 0.904 62 L HN 0.328 nan 8.230 nan 0.000 0.435 63 L N 0.353 121.763 121.223 0.312 0.000 2.046 63 L HA -0.078 4.265 4.340 0.005 0.000 0.208 63 L C 2.347 179.338 176.870 0.200 0.000 1.077 63 L CA 2.176 57.161 54.840 0.242 0.000 0.747 63 L CB -1.193 41.022 42.059 0.260 0.000 0.896 63 L HN 0.133 nan 8.230 nan 0.000 0.432 64 G N -1.132 107.788 108.800 0.199 0.000 2.418 64 G HA2 -0.275 3.688 3.960 0.005 0.000 0.217 64 G HA3 -0.275 3.688 3.960 0.005 0.000 0.217 64 G C 1.270 176.296 174.900 0.210 0.000 1.158 64 G CA 0.842 46.079 45.100 0.229 0.000 0.771 64 G HN 0.437 nan 8.290 nan 0.000 0.545 65 D N 0.449 120.939 120.400 0.150 0.000 2.123 65 D HA -0.097 4.546 4.640 0.005 0.000 0.196 65 D C 2.680 179.058 176.300 0.129 0.000 0.992 65 D CA 1.009 55.083 54.000 0.124 0.000 0.833 65 D CB -0.247 40.615 40.800 0.103 0.000 0.954 65 D HN 0.423 nan 8.370 nan 0.000 0.455 66 Q N -0.156 119.724 119.800 0.134 0.000 2.079 66 Q HA -0.011 4.331 4.340 0.005 0.000 0.200 66 Q C 2.530 178.587 176.000 0.095 0.000 0.974 66 Q CA 0.595 56.461 55.803 0.106 0.000 0.840 66 Q CB -0.039 28.759 28.738 0.100 0.000 0.898 66 Q HN 0.289 nan 8.270 nan 0.000 0.430 67 L N -0.150 121.145 121.223 0.120 0.000 2.046 67 L HA -0.184 4.159 4.340 0.005 0.000 0.208 67 L C 2.329 179.264 176.870 0.109 0.000 1.077 67 L CA 0.729 55.618 54.840 0.082 0.000 0.747 67 L CB -0.518 41.586 42.059 0.074 0.000 0.896 67 L HN 0.093 nan 8.230 nan 0.000 0.432 68 V N 0.234 120.273 119.914 0.208 0.000 2.295 68 V HA -0.303 3.819 4.120 0.005 0.000 0.246 68 V C 2.341 178.512 176.094 0.129 0.000 1.049 68 V CA 1.928 64.357 62.300 0.215 0.000 1.024 68 V CB -0.345 31.608 31.823 0.217 0.000 0.648 68 V HN 0.315 nan 8.190 nan 0.000 0.447 69 I N -0.468 120.162 120.570 0.100 0.000 2.163 69 I HA -0.274 3.899 4.170 0.005 0.000 0.243 69 I C 2.269 178.419 176.117 0.054 0.000 1.085 69 I CA 1.673 63.015 61.300 0.071 0.000 1.347 69 I CB -0.319 37.718 38.000 0.061 0.000 1.044 69 I HN 0.253 nan 8.210 nan 0.000 0.408 70 L N -0.006 121.245 121.223 0.046 0.000 2.275 70 L HA -0.154 4.189 4.340 0.005 0.000 0.215 70 L C 2.102 178.982 176.870 0.016 0.000 1.119 70 L CA 0.916 55.769 54.840 0.021 0.000 0.790 70 L CB -0.252 41.809 42.059 0.004 0.000 0.919 70 L HN 0.295 nan 8.230 nan 0.000 0.443 71 L N -1.033 120.214 121.223 0.040 0.000 2.591 71 L HA 0.073 4.416 4.340 0.005 0.000 0.228 71 L C 1.104 178.018 176.870 0.074 0.000 1.133 71 L CA -0.061 54.812 54.840 0.055 0.000 0.880 71 L CB -0.164 41.971 42.059 0.125 0.000 1.033 71 L HN 0.138 nan 8.230 nan 0.000 0.450 72 R N 0.263 120.801 120.500 0.064 0.000 2.560 72 R HA 0.034 4.376 4.340 0.005 0.000 0.270 72 R C 1.057 177.380 176.300 0.038 0.000 1.074 72 R CA -0.255 55.880 56.100 0.059 0.000 1.140 72 R CB 0.922 31.254 30.300 0.054 0.000 1.073 72 R HN 0.051 nan 8.270 nan 0.000 0.527 73 E N 0.558 120.780 120.200 0.035 0.000 2.072 73 E HA -0.099 4.253 4.350 0.005 0.000 0.191 73 E C -0.305 176.306 176.600 0.018 0.000 0.985 73 E CA 1.075 57.489 56.400 0.023 0.000 0.801 73 E CB 0.356 30.069 29.700 0.023 0.000 0.750 73 E HN 0.411 nan 8.360 nan 0.000 0.452 74 T N 3.123 117.690 114.554 0.021 0.000 3.241 74 T HA 0.311 4.664 4.350 0.005 0.000 0.387 74 T C -2.569 172.143 174.700 0.021 0.000 1.451 74 T CA -1.217 60.893 62.100 0.018 0.000 1.363 74 T CB 1.439 70.316 68.868 0.016 0.000 1.074 74 T HN 0.046 nan 8.240 nan 0.000 0.598 75 P HA 0.164 nan 4.420 nan 0.000 0.268 75 P C -0.289 177.025 177.300 0.022 0.000 1.204 75 P CA -0.372 62.743 63.100 0.024 0.000 0.768 75 P CB 0.483 32.195 31.700 0.020 0.000 0.842 76 D N 2.242 122.658 120.400 0.027 0.000 2.402 76 D HA 0.122 4.765 4.640 0.005 0.000 0.235 76 D C 1.571 177.886 176.300 0.025 0.000 1.226 76 D CA 0.050 54.065 54.000 0.025 0.000 0.918 76 D CB 0.130 40.946 40.800 0.027 0.000 1.043 76 D HN 0.427 nan 8.370 nan 0.000 0.506 77 G N 3.134 111.945 108.800 0.020 0.000 2.442 77 G HA2 -0.316 3.647 3.960 0.005 0.000 0.219 77 G HA3 -0.316 3.647 3.960 0.005 0.000 0.219 77 G C 1.175 176.088 174.900 0.022 0.000 1.141 77 G CA 0.717 45.828 45.100 0.018 0.000 0.763 77 G HN 0.566 nan 8.290 nan 0.000 0.554 78 Q N -0.061 119.752 119.800 0.022 0.000 2.083 78 Q HA 0.088 4.431 4.340 0.005 0.000 0.198 78 Q C 2.843 178.862 176.000 0.030 0.000 0.969 78 Q CA 1.276 57.093 55.803 0.024 0.000 0.838 78 Q CB -0.269 28.481 28.738 0.020 0.000 0.900 78 Q HN 0.402 nan 8.270 nan 0.000 0.436 79 A N 0.724 123.563 122.820 0.032 0.000 1.902 79 A HA -0.188 4.135 4.320 0.005 0.000 0.217 79 A C 1.971 179.584 177.584 0.047 0.000 1.181 79 A CA 1.332 53.392 52.037 0.038 0.000 0.623 79 A CB -0.761 18.262 19.000 0.038 0.000 0.818 79 A HN 0.486 nan 8.150 nan 0.000 0.443 80 L N -0.034 121.215 121.223 0.045 0.000 2.017 80 L HA -0.152 4.191 4.340 0.005 0.000 0.208 80 L C 2.211 179.115 176.870 0.058 0.000 1.073 80 L CA 2.631 57.502 54.840 0.051 0.000 0.745 80 L CB -0.704 41.377 42.059 0.037 0.000 0.894 80 L HN 0.572 nan 8.230 nan 0.000 0.432 81 E N -0.778 119.450 120.200 0.046 0.000 2.058 81 E HA -0.261 4.092 4.350 0.005 0.000 0.194 81 E C 2.356 178.993 176.600 0.062 0.000 0.997 81 E CA 1.366 57.795 56.400 0.049 0.000 0.801 81 E CB -0.058 29.663 29.700 0.036 0.000 0.746 81 E HN 0.439 nan 8.360 nan 0.000 0.450 82 R N -0.206 120.327 120.500 0.055 0.000 2.096 82 R HA -0.104 4.239 4.340 0.005 0.000 0.235 82 R C 2.625 178.969 176.300 0.074 0.000 1.127 82 R CA 1.298 57.431 56.100 0.057 0.000 0.968 82 R CB -0.371 29.956 30.300 0.045 0.000 0.861 82 R HN 0.060 nan 8.270 nan 0.000 0.440 83 S N 0.568 116.319 115.700 0.085 0.000 2.383 83 S HA -0.157 4.316 4.470 0.005 0.000 0.227 83 S C 1.837 176.532 174.600 0.159 0.000 1.026 83 S CA 1.179 59.446 58.200 0.112 0.000 0.981 83 S CB 0.080 63.347 63.200 0.111 0.000 0.818 83 S HN 0.318 nan 8.310 nan 0.000 0.472 84 Q N 0.420 120.318 119.800 0.162 0.000 2.079 84 Q HA -0.070 4.273 4.340 0.005 0.000 0.200 84 Q C 2.034 178.163 176.000 0.215 0.000 0.974 84 Q CA 1.630 57.574 55.803 0.235 0.000 0.840 84 Q CB -0.270 28.581 28.738 0.187 0.000 0.898 84 Q HN 0.528 nan 8.270 nan 0.000 0.430 85 N N 0.594 119.379 118.700 0.141 0.000 2.104 85 N HA -0.170 4.573 4.740 0.005 0.000 0.190 85 N C 1.181 176.748 175.510 0.095 0.000 1.024 85 N CA 1.532 54.646 53.050 0.108 0.000 0.853 85 N CB -0.029 38.502 38.487 0.074 0.000 1.008 85 N HN 0.182 nan 8.380 nan 0.000 0.424 86 D N -0.545 119.910 120.400 0.092 0.000 2.117 86 D HA -0.120 4.523 4.640 0.005 0.000 0.198 86 D C 1.622 177.943 176.300 0.036 0.000 0.982 86 D CA 0.544 54.576 54.000 0.054 0.000 0.828 86 D CB -0.395 40.435 40.800 0.050 0.000 0.967 86 D HN 0.226 nan 8.370 nan 0.000 0.464 87 F N 1.834 121.733 119.950 -0.086 0.000 2.095 87 F HA -0.183 4.347 4.527 0.004 0.000 0.298 87 F C 2.387 178.046 175.800 -0.236 0.000 1.104 87 F CA 1.509 59.375 58.000 -0.222 0.000 1.232 87 F CB 0.135 38.876 39.000 -0.431 0.000 0.987 87 F HN -0.191 nan 8.300 nan 0.000 0.475 88 R N -0.263 120.319 120.500 0.138 0.000 2.096 88 R HA -0.159 4.184 4.340 0.005 0.000 0.235 88 R C 2.481 178.788 176.300 0.010 0.000 1.127 88 R CA 1.303 57.467 56.100 0.107 0.000 0.968 88 R CB -0.501 29.895 30.300 0.160 0.000 0.861 88 R HN 0.265 nan 8.270 nan 0.000 0.440 89 R N 0.987 121.487 120.500 -0.001 0.000 2.066 89 R HA -0.089 4.254 4.340 0.005 0.000 0.232 89 R C 2.087 178.346 176.300 -0.067 0.000 1.131 89 R CA 1.350 57.438 56.100 -0.020 0.000 0.955 89 R CB -0.286 30.011 30.300 -0.006 0.000 0.851 89 R HN 0.083 nan 8.270 nan 0.000 0.432 90 V N 1.858 121.698 119.914 -0.124 0.000 2.295 90 V HA -0.265 3.858 4.120 0.005 0.000 0.246 90 V C 2.470 178.445 176.094 -0.197 0.000 1.049 90 V CA 1.667 63.864 62.300 -0.172 0.000 1.024 90 V CB -0.592 31.085 31.823 -0.243 0.000 0.648 90 V HN 0.310 nan 8.190 nan 0.000 0.447 91 L N 0.207 121.267 121.223 -0.271 0.000 2.042 91 L HA -0.167 4.176 4.340 0.005 0.000 0.210 91 L C 2.330 179.147 176.870 -0.088 0.000 1.076 91 L CA 2.170 56.882 54.840 -0.213 0.000 0.749 91 L CB -0.723 41.210 42.059 -0.209 0.000 0.893 91 L HN 0.302 nan 8.230 nan 0.000 0.432 92 E N -0.442 119.726 120.200 -0.053 0.000 2.106 92 E HA -0.232 4.120 4.350 0.005 0.000 0.192 92 E C 2.216 178.805 176.600 -0.019 0.000 0.984 92 E CA 1.534 57.925 56.400 -0.015 0.000 0.806 92 E CB -0.218 29.484 29.700 0.003 0.000 0.750 92 E HN 0.799 nan 8.360 nan 0.000 0.458 93 Q N -1.138 118.642 119.800 -0.033 0.000 2.079 93 Q HA -0.059 4.283 4.340 0.005 0.000 0.200 93 Q C 2.234 178.220 176.000 -0.023 0.000 0.974 93 Q CA 1.434 57.222 55.803 -0.025 0.000 0.840 93 Q CB -0.646 28.074 28.738 -0.031 0.000 0.898 93 Q HN 0.250 nan 8.270 nan 0.000 0.430 94 G N 1.689 110.462 108.800 -0.044 0.000 2.440 94 G HA2 -0.264 3.699 3.960 0.005 0.000 0.218 94 G HA3 -0.264 3.699 3.960 0.005 0.000 0.218 94 G C 1.547 176.445 174.900 -0.003 0.000 1.154 94 G CA 0.778 45.856 45.100 -0.036 0.000 0.767 94 G HN 0.284 nan 8.290 nan 0.000 0.552 95 R N 0.306 120.802 120.500 -0.005 0.000 2.235 95 R HA 0.168 4.511 4.340 0.005 0.000 0.213 95 R C 2.082 178.392 176.300 0.017 0.000 1.059 95 R CA 0.749 56.856 56.100 0.012 0.000 0.997 95 R CB -0.003 30.305 30.300 0.013 0.000 0.884 95 R HN 0.347 nan 8.270 nan 0.000 0.462 96 A N 0.182 123.009 122.820 0.013 0.000 2.535 96 A HA 0.123 4.445 4.320 0.005 0.000 0.273 96 A C 0.715 178.311 177.584 0.021 0.000 1.267 96 A CA -0.193 51.852 52.037 0.014 0.000 0.940 96 A CB 0.162 19.167 19.000 0.008 0.000 1.101 96 A HN 0.142 nan 8.150 nan 0.000 0.521 97 N N -0.783 117.940 118.700 0.038 0.000 2.241 97 N HA 0.131 4.874 4.740 0.005 0.000 0.238 97 N C -0.335 175.254 175.510 0.132 0.000 1.244 97 N CA 0.613 53.701 53.050 0.063 0.000 0.880 97 N CB 0.828 39.345 38.487 0.051 0.000 1.179 97 N HN 0.172 nan 8.380 nan 0.000 0.513 98 T N -1.415 113.195 114.554 0.093 0.000 2.883 98 T HA 0.434 4.787 4.350 0.005 0.000 0.301 98 T C -0.034 174.655 174.700 -0.020 0.000 1.158 98 T CA -0.411 61.728 62.100 0.064 0.000 1.007 98 T CB 1.092 70.073 68.868 0.188 0.000 1.186 98 T HN -0.057 nan 8.240 nan 0.000 0.499 99 V N -0.424 119.435 119.914 -0.092 0.000 3.330 99 V HA 0.475 4.598 4.120 0.005 0.000 0.309 99 V C 0.388 176.446 176.094 -0.059 0.000 1.481 99 V CA -0.355 61.907 62.300 -0.064 0.000 1.068 99 V CB 0.248 32.028 31.823 -0.072 0.000 0.935 99 V HN 0.813 nan 8.190 nan 0.000 0.453 100 D N 1.375 121.737 120.400 -0.064 0.000 2.390 100 D HA 0.141 4.784 4.640 0.005 0.000 0.249 100 D C 1.311 177.618 176.300 0.012 0.000 1.144 100 D CA 1.116 55.102 54.000 -0.022 0.000 0.880 100 D CB 2.150 42.958 40.800 0.012 0.000 1.182 100 D HN 0.212 nan 8.370 nan 0.000 0.451 101 S N 3.408 119.115 115.700 0.011 0.000 2.354 101 S HA -0.216 4.257 4.470 0.005 0.000 0.219 101 S C 1.979 176.594 174.600 0.025 0.000 1.035 101 S CA 1.760 59.970 58.200 0.016 0.000 1.037 101 S CB -0.280 62.928 63.200 0.012 0.000 0.956 101 S HN 0.643 nan 8.310 nan 0.000 0.428 102 A N 0.760 123.598 122.820 0.030 0.000 1.940 102 A HA -0.152 4.170 4.320 0.005 0.000 0.219 102 A C 2.088 179.695 177.584 0.039 0.000 1.176 102 A CA 1.987 54.043 52.037 0.032 0.000 0.631 102 A CB -0.884 18.135 19.000 0.031 0.000 0.814 102 A HN 0.795 nan 8.150 nan 0.000 0.446 103 E N -0.991 119.242 120.200 0.055 0.000 2.106 103 E HA -0.245 4.108 4.350 0.005 0.000 0.192 103 E C 2.162 178.791 176.600 0.049 0.000 0.984 103 E CA 1.227 57.665 56.400 0.064 0.000 0.806 103 E CB -0.086 29.682 29.700 0.112 0.000 0.750 103 E HN 0.640 nan 8.360 nan 0.000 0.458 104 Q N 0.306 120.131 119.800 0.042 0.000 2.030 104 Q HA -0.140 4.203 4.340 0.005 0.000 0.204 104 Q C 1.965 177.984 176.000 0.032 0.000 0.986 104 Q CA 2.101 57.924 55.803 0.034 0.000 0.843 104 Q CB -0.376 28.378 28.738 0.025 0.000 0.904 104 Q HN 0.369 nan 8.270 nan 0.000 0.420 105 A N 0.035 122.873 122.820 0.030 0.000 1.908 105 A HA -0.140 4.183 4.320 0.005 0.000 0.218 105 A C 2.214 179.818 177.584 0.033 0.000 1.181 105 A CA 1.879 53.934 52.037 0.029 0.000 0.627 105 A CB -1.071 17.944 19.000 0.025 0.000 0.818 105 A HN 0.454 nan 8.150 nan 0.000 0.445 106 A N -0.324 122.516 122.820 0.033 0.000 1.873 106 A HA -0.011 4.312 4.320 0.005 0.000 0.215 106 A C 2.169 179.776 177.584 0.039 0.000 1.186 106 A CA 1.467 53.524 52.037 0.034 0.000 0.616 106 A CB -0.602 18.416 19.000 0.029 0.000 0.823 106 A HN 0.462 nan 8.150 nan 0.000 0.442 107 L N -0.561 120.682 121.223 0.034 0.000 2.093 107 L HA -0.180 4.163 4.340 0.005 0.000 0.208 107 L C 2.068 178.967 176.870 0.049 0.000 1.085 107 L CA 1.323 56.182 54.840 0.032 0.000 0.755 107 L CB -0.595 41.475 42.059 0.019 0.000 0.904 107 L HN 0.286 nan 8.230 nan 0.000 0.435 108 D N 0.110 120.538 120.400 0.047 0.000 2.117 108 D HA -0.136 4.507 4.640 0.005 0.000 0.197 108 D C 2.144 178.483 176.300 0.064 0.000 0.987 108 D CA 1.458 55.490 54.000 0.053 0.000 0.829 108 D CB -0.385 40.440 40.800 0.042 0.000 0.961 108 D HN 0.310 nan 8.370 nan 0.000 0.460 109 G N 0.638 109.474 108.800 0.059 0.000 2.476 109 G HA2 -0.245 3.718 3.960 0.005 0.000 0.218 109 G HA3 -0.245 3.718 3.960 0.005 0.000 0.218 109 G C 1.855 176.810 174.900 0.092 0.000 1.164 109 G CA 0.996 46.136 45.100 0.065 0.000 0.768 109 G HN 0.256 nan 8.290 nan 0.000 0.560 110 V N 0.805 120.783 119.914 0.106 0.000 2.343 110 V HA -0.137 3.985 4.120 0.005 0.000 0.247 110 V C 2.876 179.101 176.094 0.218 0.000 1.051 110 V CA 1.874 64.272 62.300 0.163 0.000 1.036 110 V CB -0.461 31.451 31.823 0.148 0.000 0.654 110 V HN 0.302 nan 8.190 nan 0.000 0.451 111 R N 0.418 121.023 120.500 0.175 0.000 2.080 111 R HA -0.198 4.145 4.340 0.005 0.000 0.236 111 R C 2.008 178.415 176.300 0.179 0.000 1.137 111 R CA 2.316 58.533 56.100 0.195 0.000 0.943 111 R CB -0.797 29.581 30.300 0.129 0.000 0.846 111 R HN 0.519 nan 8.270 nan 0.000 0.431 112 D N 0.142 120.615 120.400 0.122 0.000 2.117 112 D HA -0.116 4.527 4.640 0.005 0.000 0.197 112 D C 1.733 178.088 176.300 0.091 0.000 0.987 112 D CA 1.619 55.673 54.000 0.091 0.000 0.829 112 D CB -0.323 40.517 40.800 0.066 0.000 0.961 112 D HN 0.348 nan 8.370 nan 0.000 0.460 113 A N -0.099 122.786 122.820 0.107 0.000 1.930 113 A HA -0.200 4.122 4.320 0.005 0.000 0.217 113 A C 2.141 179.777 177.584 0.087 0.000 1.175 113 A CA 1.012 53.102 52.037 0.089 0.000 0.627 113 A CB -0.878 18.181 19.000 0.097 0.000 0.815 113 A HN 0.296 nan 8.150 nan 0.000 0.443 114 Y N 0.426 120.734 120.300 0.013 0.000 2.263 114 Y HA -0.069 4.484 4.550 0.004 0.000 0.292 114 Y C 1.920 177.788 175.900 -0.054 0.000 1.130 114 Y CA 1.240 59.292 58.100 -0.079 0.000 1.179 114 Y CB -0.261 38.155 38.460 -0.073 0.000 0.998 114 Y HN 0.220 nan 8.280 nan 0.000 0.532 115 L N -0.325 120.905 121.223 0.012 0.000 2.013 115 L HA -0.320 4.022 4.340 0.005 0.000 0.212 115 L C 2.499 179.305 176.870 -0.107 0.000 1.073 115 L CA 1.530 56.343 54.840 -0.045 0.000 0.753 115 L CB -0.590 41.485 42.059 0.026 0.000 0.890 115 L HN 0.244 nan 8.230 nan 0.000 0.432 116 Q N -0.535 119.234 119.800 -0.052 0.000 2.079 116 Q HA -0.172 4.171 4.340 0.005 0.000 0.200 116 Q C 2.232 178.237 176.000 0.009 0.000 0.974 116 Q CA 1.341 57.154 55.803 0.018 0.000 0.840 116 Q CB -0.519 28.253 28.738 0.058 0.000 0.898 116 Q HN 0.422 nan 8.270 nan 0.000 0.430 117 L N 0.905 122.037 121.223 -0.151 0.000 2.017 117 L HA -0.220 4.123 4.340 0.005 0.000 0.208 117 L C 2.532 179.233 176.870 -0.281 0.000 1.073 117 L CA 1.820 56.533 54.840 -0.212 0.000 0.745 117 L CB -0.350 41.518 42.059 -0.319 0.000 0.894 117 L HN 0.227 nan 8.230 nan 0.000 0.432 118 Q N -0.880 118.623 119.800 -0.496 0.000 2.124 118 Q HA -0.228 4.115 4.340 0.005 0.000 0.202 118 Q C 2.134 178.010 176.000 -0.207 0.000 0.977 118 Q CA 1.631 57.193 55.803 -0.402 0.000 0.850 118 Q CB -0.208 28.255 28.738 -0.459 0.000 0.901 118 Q HN 0.697 nan 8.270 nan 0.000 0.429 119 A N -0.502 122.213 122.820 -0.176 0.000 1.972 119 A HA -0.182 4.141 4.320 0.005 0.000 0.219 119 A C 1.222 178.652 177.584 -0.256 0.000 1.169 119 A CA 1.616 53.535 52.037 -0.196 0.000 0.635 119 A CB -0.543 18.326 19.000 -0.218 0.000 0.810 119 A HN 0.497 nan 8.150 nan 0.000 0.446 120 H N -1.649 117.352 119.070 -0.114 0.000 2.553 120 H HA 0.107 4.666 4.556 0.004 0.000 0.265 120 H C 1.906 177.181 175.328 -0.089 0.000 0.964 120 H CA 1.025 57.019 56.048 -0.090 0.000 1.156 120 H CB 0.282 29.992 29.762 -0.087 0.000 1.411 120 H HN 0.406 nan 8.280 nan 0.000 0.558 121 T N 0.953 115.493 114.554 -0.024 0.000 2.777 121 T HA -0.077 4.276 4.350 0.005 0.000 0.266 121 T C -0.645 174.035 174.700 -0.033 0.000 1.040 121 T CA 0.883 62.960 62.100 -0.038 0.000 1.141 121 T CB -0.753 68.072 68.868 -0.072 0.000 0.868 121 T HN 0.305 nan 8.240 nan 0.000 0.444 122 P HA -0.026 nan 4.420 nan 0.000 0.216 122 P C 1.438 178.721 177.300 -0.028 0.000 1.150 122 P CA 1.145 64.223 63.100 -0.037 0.000 0.837 122 P CB -0.169 31.501 31.700 -0.050 0.000 0.786 123 A N -1.038 121.767 122.820 -0.025 0.000 1.930 123 A HA -0.149 4.173 4.320 0.005 0.000 0.217 123 A C 2.119 179.696 177.584 -0.011 0.000 1.175 123 A CA 1.281 53.310 52.037 -0.014 0.000 0.627 123 A CB -1.530 17.469 19.000 -0.000 0.000 0.815 123 A HN 0.146 nan 8.150 nan 0.000 0.443 124 L N -0.940 120.277 121.223 -0.010 0.000 2.072 124 L HA -0.014 4.328 4.340 0.005 0.000 0.205 124 L C 2.186 179.046 176.870 -0.017 0.000 1.079 124 L CA 1.519 56.349 54.840 -0.017 0.000 0.752 124 L CB -0.533 41.513 42.059 -0.021 0.000 0.906 124 L HN 0.338 nan 8.230 nan 0.000 0.436 125 L N -0.212 121.002 121.223 -0.015 0.000 2.079 125 L HA -0.220 4.123 4.340 0.005 0.000 0.210 125 L C 2.252 179.116 176.870 -0.010 0.000 1.081 125 L CA 1.835 56.669 54.840 -0.010 0.000 0.752 125 L CB -0.664 41.389 42.059 -0.010 0.000 0.896 125 L HN 0.403 nan 8.230 nan 0.000 0.433 126 E N -0.336 119.856 120.200 -0.013 0.000 2.427 126 E HA 0.110 4.463 4.350 0.005 0.000 0.196 126 E C 0.740 177.332 176.600 -0.013 0.000 1.028 126 E CA 0.325 56.717 56.400 -0.012 0.000 0.864 126 E CB -0.041 29.651 29.700 -0.014 0.000 0.813 126 E HN 0.568 nan 8.360 nan 0.000 0.514 127 A N 2.638 125.449 122.820 -0.015 0.000 2.331 127 A HA 0.378 4.701 4.320 0.005 0.000 0.283 127 A C -2.126 175.447 177.584 -0.018 0.000 1.142 127 A CA -1.266 50.760 52.037 -0.019 0.000 0.812 127 A CB 0.159 19.144 19.000 -0.025 0.000 1.074 127 A HN -0.090 nan 8.150 nan 0.000 0.497 131 D N 0.523 120.924 120.400 0.002 0.000 2.289 131 D HA 0.193 4.836 4.640 0.005 0.000 0.207 131 D C 0.533 176.844 176.300 0.019 0.000 0.966 131 D CA 1.656 55.660 54.000 0.007 0.000 0.868 131 D CB 0.018 40.821 40.800 0.005 0.000 0.943 131 D HN 0.797 nan 8.370 nan 0.000 0.514 132 N N -1.556 117.163 118.700 0.031 0.000 3.261 132 N HA 0.133 4.876 4.740 0.005 0.000 0.248 132 N C -1.307 174.240 175.510 0.062 0.000 1.498 132 N CA -0.700 52.374 53.050 0.040 0.000 0.884 132 N CB 0.508 39.018 38.487 0.039 0.000 1.428 132 N HN -0.392 nan 8.380 nan 0.000 0.517 133 D N -1.082 119.355 120.400 0.062 0.000 2.328 133 D HA 0.211 4.854 4.640 0.005 0.000 0.226 133 D C 1.640 177.997 176.300 0.094 0.000 1.066 133 D CA 0.574 54.621 54.000 0.079 0.000 0.861 133 D CB -0.448 40.388 40.800 0.060 0.000 0.912 133 D HN 0.695 nan 8.370 nan 0.000 0.521 134 G N 0.424 109.281 108.800 0.096 0.000 2.491 134 G HA2 -0.324 3.639 3.960 0.005 0.000 0.218 134 G HA3 -0.324 3.639 3.960 0.005 0.000 0.218 134 G C 1.435 176.407 174.900 0.121 0.000 1.180 134 G CA 0.304 45.459 45.100 0.092 0.000 0.774 134 G HN 0.327 nan 8.290 nan 0.000 0.562 135 F N 1.520 121.494 119.950 0.040 0.000 2.113 135 F HA -0.049 4.481 4.527 0.004 0.000 0.297 135 F C 3.001 178.860 175.800 0.098 0.000 1.103 135 F CA 1.770 59.803 58.000 0.056 0.000 1.248 135 F CB -0.372 38.642 39.000 0.024 0.000 0.999 135 F HN 0.206 nan 8.300 nan 0.000 0.475 136 S N -0.011 115.848 115.700 0.264 0.000 2.365 136 S HA -0.269 4.204 4.470 0.005 0.000 0.225 136 S C 1.977 176.649 174.600 0.119 0.000 1.039 136 S CA 2.007 60.334 58.200 0.211 0.000 1.033 136 S CB -0.540 62.764 63.200 0.174 0.000 0.887 136 S HN 0.619 nan 8.310 nan 0.000 0.447 137 E N 0.564 120.803 120.200 0.064 0.000 2.106 137 E HA -0.041 4.311 4.350 0.005 0.000 0.192 137 E C 2.432 179.013 176.600 -0.032 0.000 0.984 137 E CA 0.956 57.369 56.400 0.021 0.000 0.806 137 E CB -0.315 29.398 29.700 0.021 0.000 0.750 137 E HN 0.648 nan 8.360 nan 0.000 0.458 138 A N 1.071 123.848 122.820 -0.072 0.000 1.898 138 A HA -0.172 4.151 4.320 0.005 0.000 0.216 138 A C 1.966 179.446 177.584 -0.173 0.000 1.181 138 A CA 0.968 52.929 52.037 -0.127 0.000 0.620 138 A CB -0.660 18.249 19.000 -0.150 0.000 0.819 138 A HN 0.332 nan 8.150 nan 0.000 0.442 139 F N 1.457 121.169 119.950 -0.398 0.000 2.102 139 F HA -0.193 4.336 4.527 0.003 0.000 0.298 139 F C 1.977 177.687 175.800 -0.151 0.000 1.105 139 F CA 1.975 59.769 58.000 -0.344 0.000 1.239 139 F CB -0.389 38.371 39.000 -0.400 0.000 0.991 139 F HN 0.287 nan 8.300 nan 0.000 0.474 140 N N 0.644 119.236 118.700 -0.179 0.000 2.069 140 N HA -0.132 4.610 4.740 0.005 0.000 0.191 140 N C 2.155 177.521 175.510 -0.240 0.000 1.031 140 N CA 1.822 54.741 53.050 -0.218 0.000 0.852 140 N CB -1.112 37.353 38.487 -0.037 0.000 1.018 140 N HN 0.421 nan 8.380 nan 0.000 0.423 141 G N 0.642 109.341 108.800 -0.168 0.000 2.440 141 G HA2 -0.220 3.742 3.960 0.005 0.000 0.218 141 G HA3 -0.220 3.742 3.960 0.005 0.000 0.218 141 G C 1.538 176.337 174.900 -0.169 0.000 1.154 141 G CA 0.984 46.003 45.100 -0.135 0.000 0.767 141 G HN 0.367 nan 8.290 nan 0.000 0.552 142 L N 1.577 122.669 121.223 -0.219 0.000 2.005 142 L HA -0.013 4.330 4.340 0.005 0.000 0.207 142 L C 2.987 179.704 176.870 -0.255 0.000 1.072 142 L CA 2.473 57.188 54.840 -0.208 0.000 0.744 142 L CB -0.662 41.283 42.059 -0.190 0.000 0.895 142 L HN 0.404 nan 8.230 nan 0.000 0.433 143 R N -0.407 119.825 120.500 -0.446 0.000 2.096 143 R HA -0.114 4.229 4.340 0.005 0.000 0.235 143 R C 2.031 178.194 176.300 -0.227 0.000 1.127 143 R CA 1.997 57.857 56.100 -0.400 0.000 0.968 143 R CB -1.408 28.482 30.300 -0.684 0.000 0.861 143 R HN 0.427 nan 8.270 nan 0.000 0.440 144 L N 0.296 121.395 121.223 -0.207 0.000 2.093 144 L HA -0.012 4.331 4.340 0.005 0.000 0.208 144 L C 2.718 179.533 176.870 -0.092 0.000 1.085 144 L CA 1.530 56.298 54.840 -0.120 0.000 0.755 144 L CB -0.398 41.602 42.059 -0.098 0.000 0.904 144 L HN 0.202 nan 8.230 nan 0.000 0.435 145 R N -0.039 120.402 120.500 -0.099 0.000 2.120 145 R HA -0.112 4.230 4.340 0.005 0.000 0.234 145 R C 2.268 178.531 176.300 -0.061 0.000 1.123 145 R CA 1.093 57.150 56.100 -0.071 0.000 0.975 145 R CB -0.299 29.960 30.300 -0.068 0.000 0.866 145 R HN 0.335 nan 8.270 nan 0.000 0.446 146 L N 0.420 121.598 121.223 -0.075 0.000 2.072 146 L HA -0.163 4.180 4.340 0.005 0.000 0.205 146 L C 2.443 179.288 176.870 -0.042 0.000 1.079 146 L CA 1.276 56.084 54.840 -0.054 0.000 0.752 146 L CB -0.384 41.641 42.059 -0.057 0.000 0.906 146 L HN 0.221 nan 8.230 nan 0.000 0.436 147 Q N -0.015 119.755 119.800 -0.049 0.000 2.061 147 Q HA -0.231 4.112 4.340 0.005 0.000 0.204 147 Q C 1.736 177.721 176.000 -0.026 0.000 0.984 147 Q CA 1.717 57.500 55.803 -0.033 0.000 0.846 147 Q CB -0.136 28.581 28.738 -0.036 0.000 0.902 147 Q HN 0.448 nan 8.270 nan 0.000 0.421 148 D N 0.392 120.774 120.400 -0.031 0.000 2.219 148 D HA -0.116 4.527 4.640 0.005 0.000 0.205 148 D C 1.751 178.040 176.300 -0.018 0.000 0.970 148 D CA 0.508 54.494 54.000 -0.024 0.000 0.851 148 D CB -0.069 40.715 40.800 -0.027 0.000 0.943 148 D HN 0.097 nan 8.370 nan 0.000 0.488 149 L N 0.756 121.967 121.223 -0.021 0.000 2.056 149 L HA -0.142 4.201 4.340 0.005 0.000 0.207 149 L C 2.178 179.043 176.870 -0.010 0.000 1.078 149 L CA 1.738 56.569 54.840 -0.016 0.000 0.749 149 L CB -0.526 41.522 42.059 -0.018 0.000 0.901 149 L HN -0.059 nan 8.230 nan 0.000 0.433 150 Q N -1.131 118.663 119.800 -0.010 0.000 2.079 150 Q HA -0.247 4.095 4.340 0.005 0.000 0.200 150 Q C 2.224 178.225 176.000 0.002 0.000 0.974 150 Q CA 1.886 57.686 55.803 -0.005 0.000 0.840 150 Q CB -0.030 28.703 28.738 -0.007 0.000 0.898 150 Q HN 0.656 nan 8.270 nan 0.000 0.430 151 Q N -0.133 119.668 119.800 0.001 0.000 2.119 151 Q HA -0.163 4.180 4.340 0.005 0.000 0.201 151 Q C 2.085 178.091 176.000 0.009 0.000 0.972 151 Q CA 1.070 56.877 55.803 0.008 0.000 0.847 151 Q CB -0.099 28.641 28.738 0.002 0.000 0.903 151 Q HN 0.294 nan 8.270 nan 0.000 0.433 152 L N 0.719 121.943 121.223 0.002 0.000 2.012 152 L HA -0.161 4.182 4.340 0.005 0.000 0.210 152 L C 2.133 179.007 176.870 0.006 0.000 1.073 152 L CA 2.164 57.005 54.840 0.001 0.000 0.748 152 L CB -0.778 41.279 42.059 -0.004 0.000 0.891 152 L HN 0.141 nan 8.230 nan 0.000 0.431 153 A N -0.759 122.065 122.820 0.007 0.000 1.930 153 A HA -0.130 4.193 4.320 0.005 0.000 0.217 153 A C 2.265 179.862 177.584 0.022 0.000 1.175 153 A CA 1.787 53.830 52.037 0.011 0.000 0.627 153 A CB -0.838 18.166 19.000 0.006 0.000 0.815 153 A HN 0.499 nan 8.150 nan 0.000 0.443 154 L N -0.753 120.489 121.223 0.032 0.000 2.083 154 L HA -0.197 4.146 4.340 0.005 0.000 0.209 154 L C 3.096 180.002 176.870 0.059 0.000 1.083 154 L CA 0.969 55.847 54.840 0.063 0.000 0.752 154 L CB -0.528 41.581 42.059 0.084 0.000 0.899 154 L HN 0.445 nan 8.230 nan 0.000 0.433 155 A N 0.348 123.187 122.820 0.032 0.000 1.908 155 A HA -0.169 4.154 4.320 0.005 0.000 0.218 155 A C 2.400 179.991 177.584 0.012 0.000 1.181 155 A CA 1.849 53.894 52.037 0.015 0.000 0.627 155 A CB -1.277 17.726 19.000 0.005 0.000 0.818 155 A HN 0.453 nan 8.150 nan 0.000 0.445 156 G N -0.144 108.664 108.800 0.014 0.000 2.422 156 G HA2 -0.173 3.790 3.960 0.005 0.000 0.218 156 G HA3 -0.173 3.790 3.960 0.005 0.000 0.218 156 G C 1.513 176.424 174.900 0.018 0.000 1.146 156 G CA 1.099 46.206 45.100 0.011 0.000 0.769 156 G HN 0.496 nan 8.290 nan 0.000 0.547 157 I N 0.586 121.175 120.570 0.031 0.000 2.252 157 I HA -0.148 4.025 4.170 0.005 0.000 0.245 157 I C 2.952 179.094 176.117 0.041 0.000 1.102 157 I CA 1.236 62.562 61.300 0.044 0.000 1.385 157 I CB -0.197 37.845 38.000 0.070 0.000 1.064 157 I HN 0.232 nan 8.210 nan 0.000 0.414 158 S N 0.707 116.427 115.700 0.033 0.000 2.419 158 S HA -0.221 4.252 4.470 0.005 0.000 0.233 158 S C 1.887 176.478 174.600 -0.016 0.000 1.016 158 S CA 1.517 59.712 58.200 -0.009 0.000 0.974 158 S CB -0.377 62.792 63.200 -0.053 0.000 0.786 158 S HN 0.615 nan 8.310 nan 0.000 0.492 159 E N 0.105 120.302 120.200 -0.006 0.000 2.463 159 E HA 0.133 4.486 4.350 0.005 0.000 0.201 159 E C 0.512 177.109 176.600 -0.004 0.000 1.045 159 E CA 0.686 57.081 56.400 -0.008 0.000 0.872 159 E CB -0.066 29.631 29.700 -0.005 0.000 0.797 159 E HN 0.494 nan 8.360 nan 0.000 0.538 160 A N 0.000 122.821 122.820 0.002 0.000 2.254 160 A HA 0.000 4.323 4.320 0.005 0.000 0.244 160 A CA 0.000 52.040 52.037 0.005 0.000 0.836 160 A CB 0.000 19.005 19.000 0.009 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486