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 3lhh_1_A DATA FIRST_RESID 41 DATA SEQUENCE TISSLXVPRS DIVFLDLNLP LDANLRTVXQ SPHSRFPVCR NNVDDXVGII DATA SEQUENCE SAKQLLSESI AGERLELVDL VKNCNFVPNS LSGXELLEHF RTTGSQXVFV DATA SEQUENCE VDEYGDLKGL VTLQDXXDAL TGEFF 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.791 174.700 0.152 0.000 1.109 41 T CA 0.000 62.166 62.100 0.109 0.000 1.349 41 T CB 0.000 68.922 68.868 0.090 0.000 0.612 42 I N 1.607 122.257 120.570 0.133 0.000 2.850 42 I HA 0.006 4.176 4.170 -0.000 0.000 0.266 42 I C 2.019 178.183 176.117 0.078 0.000 1.257 42 I CA 1.865 63.235 61.300 0.116 0.000 1.465 42 I CB -0.134 37.927 38.000 0.102 0.000 1.091 42 I HN 0.400 nan 8.210 nan 0.000 0.467 43 S N 1.065 116.811 115.700 0.075 0.000 2.402 43 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 43 S C 2.025 176.657 174.600 0.053 0.000 1.021 43 S CA 1.098 59.333 58.200 0.058 0.000 0.974 43 S CB -0.851 62.382 63.200 0.054 0.000 0.800 43 S HN 0.713 nan 8.310 nan 0.000 0.484 44 S N 1.231 116.978 115.700 0.078 0.000 2.489 44 S HA 0.221 4.691 4.470 -0.000 0.000 0.228 44 S C 0.571 175.178 174.600 0.012 0.000 0.995 44 S CA -0.143 58.106 58.200 0.082 0.000 0.934 44 S CB -0.666 62.635 63.200 0.169 0.000 0.771 44 S HN 0.354 nan 8.310 nan 0.000 0.522 48 P HA 0.166 nan 4.420 nan 0.000 0.267 48 P C 0.935 178.269 177.300 0.056 0.000 1.200 48 P CA -0.306 62.822 63.100 0.046 0.000 0.772 48 P CB 0.498 32.223 31.700 0.042 0.000 0.855 49 R N 1.198 121.730 120.500 0.053 0.000 2.170 49 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 49 R C 1.547 177.889 176.300 0.069 0.000 1.145 49 R CA 2.198 58.328 56.100 0.050 0.000 0.984 49 R CB -1.390 28.923 30.300 0.021 0.000 0.869 49 R HN 0.495 nan 8.270 nan 0.000 0.455 50 S N 0.310 116.050 115.700 0.066 0.000 2.453 50 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 50 S C 0.870 175.528 174.600 0.097 0.000 1.005 50 S CA 0.932 59.179 58.200 0.080 0.000 0.949 50 S CB 0.147 63.383 63.200 0.060 0.000 0.774 50 S HN 0.285 nan 8.310 nan 0.000 0.510 51 D N 1.034 121.487 120.400 0.088 0.000 2.339 51 D HA 0.321 4.960 4.640 -0.000 0.000 0.217 51 D C 0.200 176.570 176.300 0.116 0.000 1.050 51 D CA -0.055 54.001 54.000 0.092 0.000 0.856 51 D CB -0.063 40.776 40.800 0.066 0.000 0.922 51 D HN 0.465 nan 8.370 nan 0.000 0.518 52 I N 1.463 122.119 120.570 0.144 0.000 2.533 52 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 52 I C 0.062 176.358 176.117 0.297 0.000 1.109 52 I CA -0.177 61.235 61.300 0.187 0.000 1.412 52 I CB 1.025 39.143 38.000 0.197 0.000 1.396 52 I HN -0.336 nan 8.210 nan 0.000 0.543 53 V N 8.263 128.335 119.914 0.264 0.000 2.383 53 V HA 0.383 4.502 4.120 -0.000 0.000 0.275 53 V C -0.210 176.150 176.094 0.443 0.000 1.036 53 V CA -0.353 62.131 62.300 0.306 0.000 0.889 53 V CB 0.669 32.736 31.823 0.407 0.000 0.985 53 V HN 0.556 nan 8.190 nan 0.000 0.459 54 F N 4.062 124.160 119.950 0.246 0.000 2.629 54 F HA 0.853 5.379 4.527 -0.001 0.000 0.316 54 F C -1.160 174.709 175.800 0.115 0.000 1.081 54 F CA -1.442 56.685 58.000 0.213 0.000 0.954 54 F CB 1.432 40.504 39.000 0.120 0.000 1.337 54 F HN 0.199 nan 8.300 nan 0.000 0.474 55 L N 1.637 123.038 121.223 0.296 0.000 2.334 55 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 55 L C -1.092 175.932 176.870 0.257 0.000 1.036 55 L CA -0.788 54.124 54.840 0.120 0.000 0.807 55 L CB 1.533 43.616 42.059 0.040 0.000 1.231 55 L HN 0.651 nan 8.230 nan 0.000 0.438 56 D N 2.027 122.518 120.400 0.152 0.000 2.425 56 D HA 0.257 4.897 4.640 -0.000 0.000 0.240 56 D C 0.672 177.023 176.300 0.086 0.000 1.080 56 D CA -0.376 53.726 54.000 0.171 0.000 0.836 56 D CB 1.848 42.760 40.800 0.186 0.000 1.125 56 D HN 0.414 nan 8.370 nan 0.000 0.525 57 L N 3.175 124.445 121.223 0.078 0.000 2.353 57 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 57 L C 1.437 178.330 176.870 0.038 0.000 1.133 57 L CA 0.777 55.647 54.840 0.050 0.000 0.798 57 L CB -0.179 41.908 42.059 0.047 0.000 0.922 57 L HN 0.378 nan 8.230 nan 0.000 0.445 58 N N -0.889 117.837 118.700 0.043 0.000 2.398 58 N HA 0.121 4.861 4.740 -0.000 0.000 0.188 58 N C 0.166 175.692 175.510 0.026 0.000 1.122 58 N CA -0.152 52.917 53.050 0.032 0.000 0.866 58 N CB 0.393 38.900 38.487 0.033 0.000 0.970 58 N HN 0.217 nan 8.380 nan 0.000 0.462 59 L N 1.071 122.310 121.223 0.027 0.000 2.375 59 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 59 L C -2.092 174.779 176.870 0.002 0.000 1.058 59 L CA -2.156 52.691 54.840 0.012 0.000 0.803 59 L CB 0.588 42.650 42.059 0.004 0.000 1.212 59 L HN -0.192 nan 8.230 nan 0.000 0.451 60 P HA -0.019 nan 4.420 nan 0.000 0.269 60 P C 0.487 177.778 177.300 -0.016 0.000 1.209 60 P CA -0.393 62.701 63.100 -0.009 0.000 0.776 60 P CB 0.610 32.303 31.700 -0.012 0.000 0.876 61 L N 2.372 123.586 121.223 -0.014 0.000 2.081 61 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 61 L C 1.354 178.204 176.870 -0.032 0.000 1.080 61 L CA 2.127 56.955 54.840 -0.021 0.000 0.754 61 L CB -1.034 41.016 42.059 -0.014 0.000 0.893 61 L HN 0.258 nan 8.230 nan 0.000 0.433 62 D N -0.343 120.040 120.400 -0.029 0.000 2.144 62 D HA -0.092 4.547 4.640 -0.000 0.000 0.200 62 D C 2.226 178.498 176.300 -0.046 0.000 0.978 62 D CA 1.419 55.399 54.000 -0.034 0.000 0.833 62 D CB -0.188 40.596 40.800 -0.026 0.000 0.961 62 D HN 0.506 nan 8.370 nan 0.000 0.470 63 A N 1.001 123.794 122.820 -0.046 0.000 1.930 63 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 63 A C 1.988 179.520 177.584 -0.087 0.000 1.175 63 A CA 1.191 53.193 52.037 -0.059 0.000 0.627 63 A CB -0.347 18.624 19.000 -0.048 0.000 0.815 63 A HN 0.130 nan 8.150 nan 0.000 0.443 64 N N -0.092 118.556 118.700 -0.086 0.000 2.171 64 N HA -0.090 4.649 4.740 -0.000 0.000 0.184 64 N C 1.511 176.926 175.510 -0.159 0.000 1.021 64 N CA 1.008 53.982 53.050 -0.127 0.000 0.854 64 N CB -0.421 38.009 38.487 -0.094 0.000 0.994 64 N HN 0.255 nan 8.380 nan 0.000 0.426 65 L N 1.951 123.107 121.223 -0.112 0.000 2.013 65 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 65 L C 2.320 179.124 176.870 -0.111 0.000 1.073 65 L CA 1.529 56.307 54.840 -0.104 0.000 0.753 65 L CB -0.865 41.155 42.059 -0.064 0.000 0.890 65 L HN 0.142 nan 8.230 nan 0.000 0.432 66 R N -1.678 118.764 120.500 -0.096 0.000 2.092 66 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 66 R C 2.081 178.315 176.300 -0.110 0.000 1.119 66 R CA 1.618 57.666 56.100 -0.085 0.000 0.970 66 R CB -0.593 29.668 30.300 -0.066 0.000 0.864 66 R HN 0.365 nan 8.270 nan 0.000 0.440 67 T N 1.061 115.525 114.554 -0.151 0.000 2.720 67 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 67 T C 1.270 175.823 174.700 -0.245 0.000 1.037 67 T CA 0.875 62.861 62.100 -0.190 0.000 1.144 67 T CB -0.106 68.610 68.868 -0.253 0.000 0.864 67 T HN -0.073 nan 8.240 nan 0.000 0.444 71 S N 0.372 116.089 115.700 0.028 0.000 2.549 71 S HA 0.616 5.086 4.470 -0.000 0.000 0.280 71 S C -2.251 172.342 174.600 -0.013 0.000 1.109 71 S CA -1.253 56.958 58.200 0.019 0.000 0.905 71 S CB 1.280 64.617 63.200 0.229 0.000 1.081 71 S HN -0.040 nan 8.310 nan 0.000 0.477 72 P HA 0.172 nan 4.420 nan 0.000 0.235 72 P C -0.256 176.976 177.300 -0.113 0.000 1.177 72 P CA 0.262 63.278 63.100 -0.141 0.000 0.785 72 P CB -0.187 31.406 31.700 -0.178 0.000 0.885 73 H N 0.152 119.205 119.070 -0.028 0.000 2.972 73 H HA 0.102 4.658 4.556 -0.000 0.000 0.343 73 H C 1.372 176.558 175.328 -0.236 0.000 1.054 73 H CA 0.233 56.131 56.048 -0.250 0.000 1.412 73 H CB 0.466 29.869 29.762 -0.599 0.000 1.385 73 H HN 0.005 nan 8.280 nan 0.000 0.600 74 S N 2.594 118.261 115.700 -0.056 0.000 2.436 74 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 74 S C 0.844 175.420 174.600 -0.040 0.000 1.014 74 S CA 0.680 58.871 58.200 -0.014 0.000 0.950 74 S CB 0.390 63.584 63.200 -0.010 0.000 0.784 74 S HN 0.450 nan 8.310 nan 0.000 0.504 75 R N -0.428 119.938 120.500 -0.224 0.000 2.686 75 R HA 0.556 4.896 4.340 -0.000 0.000 0.283 75 R C -1.853 174.217 176.300 -0.384 0.000 0.978 75 R CA -0.415 55.599 56.100 -0.145 0.000 0.897 75 R CB 1.510 31.759 30.300 -0.086 0.000 1.192 75 R HN 0.092 nan 8.270 nan 0.000 0.457 76 F N 2.481 122.483 119.950 0.087 0.000 2.518 76 F HA 0.397 4.924 4.527 -0.000 0.000 0.323 76 F C -2.030 173.866 175.800 0.160 0.000 1.129 76 F CA -2.551 55.522 58.000 0.122 0.000 0.920 76 F CB 1.942 41.013 39.000 0.119 0.000 1.160 76 F HN 0.249 nan 8.300 nan 0.000 0.440 77 P HA 0.102 nan 4.420 nan 0.000 0.266 77 P C -0.935 176.560 177.300 0.324 0.000 1.195 77 P CA -0.043 63.293 63.100 0.394 0.000 0.768 77 P CB 0.779 32.721 31.700 0.404 0.000 0.838 78 V N 3.289 123.339 119.914 0.226 0.000 2.487 78 V HA 0.476 4.595 4.120 -0.000 0.000 0.298 78 V C 0.523 176.674 176.094 0.096 0.000 1.028 78 V CA -0.316 62.093 62.300 0.183 0.000 0.860 78 V CB 1.379 33.293 31.823 0.150 0.000 0.991 78 V HN 0.908 nan 8.190 nan 0.000 0.427 79 C N 3.812 123.165 119.300 0.089 0.000 3.256 79 C HA 0.839 5.299 4.460 -0.000 0.000 0.361 79 C C -0.528 174.484 174.990 0.035 0.000 1.665 79 C CA -1.172 57.846 59.018 -0.001 0.000 1.445 79 C CB 2.053 29.700 27.740 -0.154 0.000 2.144 79 C HN 0.833 nan 8.230 nan 0.000 0.448 80 R N 1.114 121.614 120.500 0.000 0.000 2.409 80 R HA 0.457 4.797 4.340 -0.000 0.000 0.313 80 R C 0.206 176.510 176.300 0.007 0.000 0.953 80 R CA 0.031 56.141 56.100 0.018 0.000 0.849 80 R CB 0.948 31.253 30.300 0.008 0.000 1.171 80 R HN 1.049 nan 8.270 nan 0.000 0.458 81 N N 0.734 119.458 118.700 0.041 0.000 1.861 81 N HA -0.378 4.362 4.740 -0.000 0.000 0.216 81 N C -0.435 175.097 175.510 0.037 0.000 0.784 81 N CA 2.198 55.273 53.050 0.041 0.000 4.053 81 N CB -0.829 37.665 38.487 0.013 0.000 0.716 81 N HN 0.781 nan 8.380 nan 0.000 0.274 82 N N -1.747 116.923 118.700 -0.050 0.000 2.825 82 N HA 0.471 5.210 4.740 -0.000 0.000 0.253 82 N C -0.284 175.035 175.510 -0.318 0.000 1.426 82 N CA -0.615 52.339 53.050 -0.160 0.000 0.851 82 N CB 1.348 39.777 38.487 -0.096 0.000 1.470 82 N HN -0.071 nan 8.380 nan 0.000 0.517 83 V N -0.165 119.452 119.914 -0.496 0.000 2.913 83 V HA -0.090 4.030 4.120 -0.000 0.000 0.260 83 V C 0.420 176.337 176.094 -0.295 0.000 1.098 83 V CA 1.443 63.422 62.300 -0.535 0.000 1.121 83 V CB -0.690 30.778 31.823 -0.590 0.000 0.714 83 V HN 0.682 nan 8.190 nan 0.000 0.487 84 D N -0.291 119.989 120.400 -0.200 0.000 2.336 84 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 84 D C 0.300 176.532 176.300 -0.113 0.000 1.061 84 D CA 0.342 54.263 54.000 -0.131 0.000 0.875 84 D CB 0.462 41.203 40.800 -0.098 0.000 0.904 84 D HN 0.473 nan 8.370 nan 0.000 0.525 88 G N 0.103 108.992 108.800 0.148 0.000 2.441 88 G HA2 0.439 4.399 3.960 -0.000 0.000 0.222 88 G HA3 0.439 4.399 3.960 -0.000 0.000 0.222 88 G C -2.043 172.990 174.900 0.221 0.000 1.254 88 G CA 0.045 45.257 45.100 0.187 0.000 0.959 88 G HN 0.181 nan 8.290 nan 0.000 0.474 89 I N 0.023 120.695 120.570 0.170 0.000 2.894 89 I HA 0.654 4.824 4.170 -0.000 0.000 0.302 89 I C -1.210 174.992 176.117 0.141 0.000 1.188 89 I CA -0.763 60.640 61.300 0.170 0.000 1.014 89 I CB 2.615 40.675 38.000 0.099 0.000 1.242 89 I HN 0.489 nan 8.210 nan 0.000 0.430 90 I N 2.502 123.179 120.570 0.177 0.000 2.647 90 I HA 0.291 4.461 4.170 -0.000 0.000 0.295 90 I C -0.173 176.057 176.117 0.189 0.000 1.078 90 I CA -0.215 61.183 61.300 0.164 0.000 1.048 90 I CB 2.292 40.392 38.000 0.166 0.000 1.239 90 I HN 0.501 nan 8.210 nan 0.000 0.421 91 S N 4.808 120.589 115.700 0.136 0.000 2.499 91 S HA 0.443 4.912 4.470 -0.000 0.000 0.275 91 S C 1.110 175.810 174.600 0.167 0.000 1.257 91 S CA 0.099 58.377 58.200 0.131 0.000 1.050 91 S CB 1.347 64.594 63.200 0.079 0.000 0.937 91 S HN 0.735 nan 8.310 nan 0.000 0.490 92 A N 5.577 128.537 122.820 0.233 0.000 1.902 92 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 92 A C 2.089 179.746 177.584 0.122 0.000 1.181 92 A CA 1.743 53.922 52.037 0.237 0.000 0.623 92 A CB -0.681 18.539 19.000 0.366 0.000 0.818 92 A HN 0.936 nan 8.150 nan 0.000 0.443 93 K N -0.467 119.992 120.400 0.099 0.000 2.103 93 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 93 K C 2.267 178.897 176.600 0.050 0.000 1.048 93 K CA 1.855 58.180 56.287 0.063 0.000 0.930 93 K CB -0.198 32.331 32.500 0.049 0.000 0.716 93 K HN 0.650 nan 8.250 nan 0.000 0.444 94 Q N 0.549 120.382 119.800 0.055 0.000 2.083 94 Q HA -0.124 4.215 4.340 -0.000 0.000 0.198 94 Q C 2.231 178.253 176.000 0.037 0.000 0.969 94 Q CA 1.025 56.853 55.803 0.043 0.000 0.838 94 Q CB -0.024 28.741 28.738 0.045 0.000 0.900 94 Q HN 0.433 nan 8.270 nan 0.000 0.436 95 L N 0.489 121.738 121.223 0.044 0.000 2.017 95 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 95 L C 2.286 179.165 176.870 0.015 0.000 1.073 95 L CA 1.270 56.126 54.840 0.026 0.000 0.745 95 L CB -0.261 41.811 42.059 0.020 0.000 0.894 95 L HN 0.383 nan 8.230 nan 0.000 0.432 96 L N -1.311 119.924 121.223 0.020 0.000 2.056 96 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 96 L C 2.645 179.523 176.870 0.013 0.000 1.078 96 L CA 0.967 55.815 54.840 0.013 0.000 0.749 96 L CB -0.603 41.468 42.059 0.020 0.000 0.901 96 L HN 0.183 nan 8.230 nan 0.000 0.433 97 S N -0.017 115.694 115.700 0.019 0.000 2.359 97 S HA -0.241 4.228 4.470 -0.000 0.000 0.222 97 S C 1.765 176.372 174.600 0.012 0.000 1.038 97 S CA 1.619 59.829 58.200 0.016 0.000 1.051 97 S CB -0.288 62.924 63.200 0.019 0.000 0.944 97 S HN 0.457 nan 8.310 nan 0.000 0.433 98 E N 0.191 120.399 120.200 0.013 0.000 2.478 98 E HA 0.020 4.370 4.350 -0.000 0.000 0.198 98 E C 1.906 178.510 176.600 0.007 0.000 1.046 98 E CA 0.206 56.612 56.400 0.011 0.000 0.870 98 E CB 0.005 29.713 29.700 0.013 0.000 0.818 98 E HN 0.308 nan 8.360 nan 0.000 0.527 99 S N 0.509 116.212 115.700 0.005 0.000 2.398 99 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 99 S C 1.884 176.484 174.600 -0.000 0.000 1.046 99 S CA 0.023 58.223 58.200 -0.000 0.000 0.953 99 S CB 0.082 63.279 63.200 -0.005 0.000 0.856 99 S HN 0.147 nan 8.310 nan 0.000 0.506 100 I N 2.116 122.686 120.570 0.001 0.000 2.423 100 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 100 I C 2.576 178.694 176.117 0.002 0.000 1.151 100 I CA 1.024 62.325 61.300 0.001 0.000 1.421 100 I CB -0.353 37.649 38.000 0.003 0.000 1.079 100 I HN 0.356 nan 8.210 nan 0.000 0.431 101 A N 0.258 123.080 122.820 0.004 0.000 1.933 101 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 101 A C 2.111 179.697 177.584 0.003 0.000 1.175 101 A CA 1.636 53.676 52.037 0.004 0.000 0.628 101 A CB -0.867 18.137 19.000 0.006 0.000 0.814 101 A HN 0.594 nan 8.150 nan 0.000 0.444 102 G N -0.643 108.158 108.800 0.002 0.000 2.157 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 102 G C -0.012 174.889 174.900 0.002 0.000 0.979 102 G CA 0.423 45.523 45.100 0.001 0.000 0.650 102 G HN 1.029 nan 8.290 nan 0.000 0.529 103 E N 0.268 120.470 120.200 0.003 0.000 2.392 103 E HA 0.418 4.768 4.350 -0.000 0.000 0.259 103 E C 0.536 177.139 176.600 0.004 0.000 1.108 103 E CA -0.886 55.516 56.400 0.004 0.000 0.916 103 E CB 0.931 30.635 29.700 0.006 0.000 0.989 103 E HN 0.245 nan 8.360 nan 0.000 0.432 104 R N 1.803 122.306 120.500 0.004 0.000 2.446 104 R HA 0.039 4.379 4.340 -0.000 0.000 0.325 104 R C -1.171 175.132 176.300 0.006 0.000 0.997 104 R CA -0.133 55.970 56.100 0.004 0.000 1.010 104 R CB -0.092 30.211 30.300 0.004 0.000 0.946 104 R HN 0.467 nan 8.270 nan 0.000 0.422 105 L N 5.006 126.231 121.223 0.005 0.000 2.349 105 L HA 0.381 4.720 4.340 -0.000 0.000 0.278 105 L C -1.112 175.761 176.870 0.007 0.000 0.996 105 L CA -0.261 54.583 54.840 0.006 0.000 0.825 105 L CB 1.844 43.906 42.059 0.004 0.000 1.243 105 L HN 0.535 nan 8.230 nan 0.000 0.412 106 E N 5.026 125.232 120.200 0.010 0.000 2.165 106 E HA 0.153 4.502 4.350 -0.000 0.000 0.266 106 E C 0.511 177.120 176.600 0.015 0.000 0.889 106 E CA -0.648 55.759 56.400 0.011 0.000 0.756 106 E CB 2.272 31.979 29.700 0.012 0.000 1.131 106 E HN 0.600 nan 8.360 nan 0.000 0.411 107 L N 3.931 125.163 121.223 0.015 0.000 2.043 107 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 107 L C 1.996 178.885 176.870 0.031 0.000 1.075 107 L CA 1.661 56.514 54.840 0.021 0.000 0.752 107 L CB -0.504 41.566 42.059 0.018 0.000 0.891 107 L HN 0.518 nan 8.230 nan 0.000 0.432 108 V N -0.560 119.371 119.914 0.030 0.000 2.867 108 V HA -0.228 3.892 4.120 -0.000 0.000 0.260 108 V C 1.741 177.856 176.094 0.035 0.000 1.099 108 V CA 1.985 64.306 62.300 0.035 0.000 1.122 108 V CB -0.593 31.248 31.823 0.030 0.000 0.708 108 V HN 0.514 nan 8.190 nan 0.000 0.490 109 D N -0.226 120.191 120.400 0.030 0.000 2.317 109 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 109 D C 1.485 177.805 176.300 0.032 0.000 0.966 109 D CA 0.800 54.817 54.000 0.028 0.000 0.876 109 D CB 0.165 40.978 40.800 0.022 0.000 0.927 109 D HN 0.440 nan 8.370 nan 0.000 0.519 110 L N 0.073 121.318 121.223 0.037 0.000 2.607 110 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 110 L C 0.335 177.237 176.870 0.054 0.000 1.123 110 L CA 0.114 54.980 54.840 0.043 0.000 0.890 110 L CB 0.241 42.327 42.059 0.044 0.000 1.103 110 L HN -0.254 nan 8.230 nan 0.000 0.468 111 V N 1.344 121.292 119.914 0.057 0.000 2.585 111 V HA 0.101 4.221 4.120 -0.000 0.000 0.296 111 V C 0.454 176.587 176.094 0.064 0.000 1.035 111 V CA -0.145 62.197 62.300 0.071 0.000 1.084 111 V CB 0.368 32.234 31.823 0.073 0.000 0.953 111 V HN 0.142 nan 8.190 nan 0.000 0.483 112 K N 3.115 123.557 120.400 0.069 0.000 2.221 112 K HA 0.396 4.716 4.320 -0.000 0.000 0.243 112 K C -0.253 176.386 176.600 0.064 0.000 0.968 112 K CA -1.145 55.175 56.287 0.056 0.000 0.846 112 K CB 1.209 33.735 32.500 0.043 0.000 1.141 112 K HN 0.610 nan 8.250 nan 0.000 0.434 113 N N 0.349 119.081 118.700 0.053 0.000 2.441 113 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 113 N C -0.794 174.745 175.510 0.048 0.000 1.242 113 N CA -0.168 52.921 53.050 0.064 0.000 0.898 113 N CB 0.383 38.902 38.487 0.055 0.000 1.100 113 N HN 0.624 nan 8.380 nan 0.000 0.443 114 C N 1.992 121.338 119.300 0.076 0.000 2.455 114 C HA 0.665 5.125 4.460 -0.000 0.000 0.320 114 C C -0.745 174.227 174.990 -0.031 0.000 1.226 114 C CA -1.356 57.660 59.018 -0.003 0.000 1.569 114 C CB 0.658 28.509 27.740 0.185 0.000 2.200 114 C HN 0.650 nan 8.230 nan 0.000 0.491 115 N N 1.332 119.944 118.700 -0.146 0.000 2.443 115 N HA 0.648 5.388 4.740 -0.000 0.000 0.295 115 N C -1.144 174.246 175.510 -0.199 0.000 1.076 115 N CA -0.281 52.743 53.050 -0.042 0.000 0.919 115 N CB 1.041 39.569 38.487 0.069 0.000 1.176 115 N HN 0.696 nan 8.380 nan 0.000 0.487 116 F N 0.255 120.236 119.950 0.051 0.000 2.458 116 F HA 0.544 5.071 4.527 -0.000 0.000 0.330 116 F C 0.620 176.363 175.800 -0.096 0.000 1.082 116 F CA -0.875 57.145 58.000 0.033 0.000 0.995 116 F CB 1.384 40.419 39.000 0.059 0.000 1.170 116 F HN 0.105 nan 8.300 nan 0.000 0.478 117 V N 0.152 120.091 119.914 0.042 0.000 3.007 117 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 117 V C -2.994 173.100 176.094 -0.001 0.000 1.120 117 V CA -2.977 59.273 62.300 -0.083 0.000 0.980 117 V CB 1.895 33.535 31.823 -0.304 0.000 1.033 117 V HN 0.449 nan 8.190 nan 0.000 0.429 118 P HA 0.254 nan 4.420 nan 0.000 0.275 118 P C 0.281 177.585 177.300 0.007 0.000 1.228 118 P CA -0.146 62.958 63.100 0.006 0.000 0.786 118 P CB 0.417 32.113 31.700 -0.006 0.000 0.927 119 N N 0.080 118.793 118.700 0.021 0.000 2.571 119 N HA -0.106 4.634 4.740 -0.000 0.000 0.189 119 N C 0.719 176.243 175.510 0.024 0.000 1.154 119 N CA 0.726 53.792 53.050 0.028 0.000 0.907 119 N CB -0.843 37.666 38.487 0.037 0.000 0.977 119 N HN 0.322 nan 8.380 nan 0.000 0.449 120 S N -1.061 114.647 115.700 0.014 0.000 2.575 120 S HA 0.187 4.657 4.470 -0.000 0.000 0.215 120 S C 0.460 175.072 174.600 0.019 0.000 0.966 120 S CA -0.708 57.501 58.200 0.014 0.000 0.911 120 S CB -0.256 62.946 63.200 0.003 0.000 0.780 120 S HN 0.077 nan 8.310 nan 0.000 0.514 121 L N 3.794 125.027 121.223 0.018 0.000 2.456 121 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 121 L C 0.871 177.772 176.870 0.052 0.000 1.189 121 L CA 0.229 55.083 54.840 0.023 0.000 0.846 121 L CB 0.892 42.951 42.059 -0.000 0.000 1.111 121 L HN 0.486 nan 8.230 nan 0.000 0.475 122 S N 2.049 117.785 115.700 0.059 0.000 2.645 122 S HA 0.627 5.097 4.470 -0.000 0.000 0.266 122 S C 0.575 175.248 174.600 0.121 0.000 1.258 122 S CA -0.377 57.875 58.200 0.087 0.000 0.990 122 S CB 0.842 64.082 63.200 0.067 0.000 0.967 122 S HN 0.857 nan 8.310 nan 0.000 0.556 126 L N 1.694 122.982 121.223 0.107 0.000 2.027 126 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 126 L C 2.091 179.124 176.870 0.272 0.000 1.074 126 L CA 1.539 56.463 54.840 0.140 0.000 0.745 126 L CB -0.322 41.837 42.059 0.167 0.000 0.898 126 L HN 0.142 nan 8.230 nan 0.000 0.433 127 L N -0.212 121.159 121.223 0.247 0.000 1.997 127 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 127 L C 2.647 179.639 176.870 0.203 0.000 1.074 127 L CA 1.787 56.769 54.840 0.235 0.000 0.763 127 L CB -0.882 41.240 42.059 0.105 0.000 0.890 127 L HN 0.321 nan 8.230 nan 0.000 0.434 128 E N -1.416 118.862 120.200 0.129 0.000 2.110 128 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 128 E C 2.186 178.836 176.600 0.084 0.000 0.988 128 E CA 0.986 57.438 56.400 0.087 0.000 0.804 128 E CB -0.382 29.351 29.700 0.055 0.000 0.745 128 E HN 0.575 nan 8.360 nan 0.000 0.458 129 H N -0.607 118.467 119.070 0.008 0.000 2.352 129 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 129 H C 1.988 177.260 175.328 -0.092 0.000 1.097 129 H CA 1.400 57.403 56.048 -0.074 0.000 1.311 129 H CB -0.356 29.312 29.762 -0.156 0.000 1.377 129 H HN 0.150 nan 8.280 nan 0.000 0.504 130 F N 1.020 121.004 119.950 0.056 0.000 2.102 130 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 130 F C 3.065 178.823 175.800 -0.071 0.000 1.105 130 F CA 1.383 59.376 58.000 -0.012 0.000 1.239 130 F CB -0.087 38.922 39.000 0.015 0.000 0.991 130 F HN 0.081 nan 8.300 nan 0.000 0.474 131 R N -0.467 120.122 120.500 0.149 0.000 2.073 131 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 131 R C 2.090 178.387 176.300 -0.006 0.000 1.134 131 R CA 1.968 58.103 56.100 0.057 0.000 0.952 131 R CB -1.239 29.087 30.300 0.044 0.000 0.850 131 R HN 0.220 nan 8.270 nan 0.000 0.433 132 T N 0.436 114.962 114.554 -0.047 0.000 2.684 132 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 132 T C 2.041 176.667 174.700 -0.124 0.000 1.036 132 T CA 2.141 64.188 62.100 -0.087 0.000 1.148 132 T CB -0.374 68.425 68.868 -0.115 0.000 0.863 132 T HN 0.549 nan 8.240 nan 0.000 0.436 133 T N -1.211 113.216 114.554 -0.212 0.000 3.014 133 T HA 0.316 4.666 4.350 -0.000 0.000 0.263 133 T C 1.876 176.515 174.700 -0.102 0.000 1.078 133 T CA 0.896 62.868 62.100 -0.213 0.000 1.135 133 T CB -0.434 68.197 68.868 -0.394 0.000 0.895 133 T HN 0.571 nan 8.240 nan 0.000 0.480 134 G N 1.179 109.950 108.800 -0.049 0.000 2.179 134 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 134 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 134 G C 0.155 175.070 174.900 0.024 0.000 1.010 134 G CA 0.264 45.365 45.100 0.002 0.000 0.736 134 G HN 0.726 nan 8.290 nan 0.000 0.513 135 S N 0.510 116.231 115.700 0.035 0.000 2.580 135 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 135 S C 0.672 175.382 174.600 0.183 0.000 1.329 135 S CA -0.469 57.760 58.200 0.049 0.000 1.036 135 S CB 1.295 64.466 63.200 -0.049 0.000 0.919 135 S HN 0.453 nan 8.310 nan 0.000 0.515 139 F N 4.151 123.914 119.950 -0.312 0.000 2.404 139 F HA 0.730 5.257 4.527 0.000 0.000 0.339 139 F C 0.327 176.059 175.800 -0.115 0.000 1.105 139 F CA -0.729 57.110 58.000 -0.268 0.000 1.087 139 F CB 1.771 40.438 39.000 -0.555 0.000 1.143 139 F HN 0.226 nan 8.300 nan 0.000 0.491 140 V N 4.107 124.129 119.914 0.179 0.000 2.459 140 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 140 V C -0.386 175.803 176.094 0.160 0.000 1.029 140 V CA -0.869 61.507 62.300 0.125 0.000 0.874 140 V CB 1.600 33.467 31.823 0.073 0.000 0.985 140 V HN 0.641 nan 8.190 nan 0.000 0.438 141 V N 1.227 121.229 119.914 0.147 0.000 2.815 141 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 141 V C -0.296 175.841 176.094 0.072 0.000 1.064 141 V CA -0.758 61.612 62.300 0.117 0.000 0.952 141 V CB 1.951 33.839 31.823 0.108 0.000 1.020 141 V HN 0.852 nan 8.190 nan 0.000 0.439 142 D N 1.860 122.302 120.400 0.069 0.000 2.469 142 D HA 0.248 4.887 4.640 -0.000 0.000 0.278 142 D C 0.728 177.038 176.300 0.016 0.000 1.231 142 D CA -0.013 54.019 54.000 0.053 0.000 1.075 142 D CB 0.370 41.224 40.800 0.090 0.000 1.121 142 D HN 0.605 nan 8.370 nan 0.000 0.571 143 E N -1.428 118.742 120.200 -0.050 0.000 2.268 143 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 143 E C 1.303 177.785 176.600 -0.197 0.000 0.995 143 E CA 0.989 57.298 56.400 -0.151 0.000 0.836 143 E CB -0.723 28.834 29.700 -0.238 0.000 0.763 143 E HN 0.501 nan 8.360 nan 0.000 0.491 144 Y N 0.183 120.475 120.300 -0.014 0.000 2.529 144 Y HA 0.191 4.741 4.550 -0.000 0.000 0.290 144 Y C 1.694 177.573 175.900 -0.035 0.000 1.177 144 Y CA 0.364 58.450 58.100 -0.022 0.000 1.305 144 Y CB 0.266 38.714 38.460 -0.020 0.000 1.047 144 Y HN 0.197 nan 8.280 nan 0.000 0.522 145 G N -0.027 108.818 108.800 0.075 0.000 2.159 145 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.256 145 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.256 145 G C -0.356 174.552 174.900 0.014 0.000 0.977 145 G CA 0.116 45.223 45.100 0.012 0.000 0.652 145 G HN 0.281 nan 8.290 nan 0.000 0.531 146 D N -0.036 120.406 120.400 0.069 0.000 2.255 146 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 146 D C 0.751 177.081 176.300 0.050 0.000 1.078 146 D CA -0.507 53.517 54.000 0.041 0.000 0.896 146 D CB 1.751 42.579 40.800 0.046 0.000 1.194 146 D HN 0.234 nan 8.370 nan 0.000 0.429 147 L N 2.632 123.875 121.223 0.033 0.000 2.462 147 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 147 L C 1.173 178.072 176.870 0.048 0.000 1.166 147 L CA 0.540 55.413 54.840 0.057 0.000 0.880 147 L CB 0.397 42.458 42.059 0.003 0.000 1.142 147 L HN 0.173 nan 8.230 nan 0.000 0.473 148 K N 3.321 123.764 120.400 0.072 0.000 2.370 148 K HA 0.462 4.781 4.320 -0.000 0.000 0.194 148 K C 0.457 177.096 176.600 0.064 0.000 1.070 148 K CA 0.603 56.927 56.287 0.062 0.000 0.998 148 K CB 0.852 33.392 32.500 0.067 0.000 0.911 148 K HN 0.884 nan 8.250 nan 0.000 0.533 149 G N 0.814 109.665 108.800 0.085 0.000 2.345 149 G HA2 0.299 4.259 3.960 -0.000 0.000 0.285 149 G HA3 0.299 4.259 3.960 -0.000 0.000 0.285 149 G C -2.160 172.829 174.900 0.148 0.000 1.297 149 G CA -0.682 44.475 45.100 0.094 0.000 0.875 149 G HN 0.052 nan 8.290 nan 0.000 0.506 150 L N -2.380 118.915 121.223 0.120 0.000 2.393 150 L HA 0.970 5.310 4.340 -0.000 0.000 0.260 150 L C -0.633 176.257 176.870 0.033 0.000 1.002 150 L CA -1.327 53.572 54.840 0.098 0.000 0.818 150 L CB 1.859 43.993 42.059 0.124 0.000 1.369 150 L HN 0.650 nan 8.230 nan 0.000 0.412 151 V N 0.379 120.309 119.914 0.026 0.000 2.604 151 V HA 0.797 4.916 4.120 -0.000 0.000 0.305 151 V C 0.206 176.394 176.094 0.156 0.000 1.043 151 V CA 0.076 62.432 62.300 0.092 0.000 0.888 151 V CB 1.937 33.874 31.823 0.190 0.000 0.995 151 V HN 1.073 nan 8.190 nan 0.000 0.429 152 T N 1.341 115.907 114.554 0.019 0.000 2.925 152 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 152 T C 0.788 175.254 174.700 -0.389 0.000 1.021 152 T CA -0.526 61.534 62.100 -0.067 0.000 1.042 152 T CB 1.686 70.481 68.868 -0.122 0.000 1.037 152 T HN 0.396 nan 8.240 nan 0.000 0.481 153 L N 1.191 122.081 121.223 -0.555 0.000 2.012 153 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 153 L C 2.732 179.335 176.870 -0.446 0.000 1.073 153 L CA 2.069 56.409 54.840 -0.833 0.000 0.748 153 L CB -1.066 40.714 42.059 -0.465 0.000 0.891 153 L HN 0.912 nan 8.230 nan 0.000 0.431 154 Q N 0.099 119.738 119.800 -0.269 0.000 2.077 154 Q HA -0.152 4.187 4.340 -0.000 0.000 0.206 154 Q C 0.657 176.546 176.000 -0.185 0.000 0.989 154 Q CA 1.694 57.388 55.803 -0.183 0.000 0.853 154 Q CB -0.437 28.225 28.738 -0.126 0.000 0.907 154 Q HN 0.598 nan 8.270 nan 0.000 0.418 159 A N 1.165 123.917 122.820 -0.114 0.000 1.968 159 A HA 0.007 4.326 4.320 -0.000 0.000 0.217 159 A C 1.929 179.596 177.584 0.138 0.000 1.169 159 A CA 0.879 52.836 52.037 -0.135 0.000 0.638 159 A CB -0.248 18.404 19.000 -0.580 0.000 0.812 159 A HN 0.184 nan 8.150 nan 0.000 0.446 160 L N 0.450 121.764 121.223 0.152 0.000 2.072 160 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 160 L C 2.573 179.530 176.870 0.145 0.000 1.079 160 L CA 2.620 57.594 54.840 0.223 0.000 0.752 160 L CB -1.306 40.823 42.059 0.117 0.000 0.906 160 L HN 0.629 nan 8.230 nan 0.000 0.436 161 T N -4.330 110.270 114.554 0.077 0.000 3.107 161 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 161 T C 1.035 175.767 174.700 0.053 0.000 1.096 161 T CA 0.259 62.390 62.100 0.052 0.000 1.012 161 T CB 0.072 68.952 68.868 0.020 0.000 0.977 161 T HN 0.245 nan 8.240 nan 0.000 0.527 162 G N 0.652 109.495 108.800 0.072 0.000 2.945 162 G HA2 0.438 4.398 3.960 -0.000 0.000 0.156 162 G HA3 0.438 4.398 3.960 -0.000 0.000 0.156 162 G C 0.182 175.139 174.900 0.094 0.000 1.375 162 G CA -0.501 44.640 45.100 0.068 0.000 1.039 162 G HN 0.263 nan 8.290 nan 0.000 0.586 163 E N -0.265 119.992 120.200 0.094 0.000 2.569 163 E HA 0.161 4.511 4.350 -0.000 0.000 0.205 163 E C 1.122 177.770 176.600 0.079 0.000 1.006 163 E CA -0.460 55.987 56.400 0.078 0.000 0.985 163 E CB 0.535 30.259 29.700 0.041 0.000 1.060 163 E HN 0.390 nan 8.360 nan 0.000 0.460 164 F N 0.464 120.385 119.950 -0.048 0.000 2.084 164 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 164 F C 0.773 176.438 175.800 -0.225 0.000 1.111 164 F CA 1.251 59.146 58.000 -0.175 0.000 1.224 164 F CB 0.229 39.066 39.000 -0.273 0.000 0.991 164 F HN -0.129 nan 8.300 nan 0.000 0.471 165 F N 0.000 120.001 119.950 0.086 0.000 2.286 165 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 165 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 165 F CB 0.000 39.064 39.000 0.106 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574